:LABEL1: Calculations in /home/jaro/wdat17/FeMD001/Fe30M001 :LABEL2: on ohre at Wed Nov 8 18:01:08 CET 2017 :LABEL3: using WIEN2k_17.1 (Release 30/6/2017) in /home/jaro/wien2k/src_ver17_01 :LABEL4: using the command: runsp_lapw -p -cc 0.00001 -ec 0.000001 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE002: 2. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.55968E+00 :EFG001: EFG = 0.00225 *10**21 V / m**2 V20 TOT/SRF= 0.00194 0.00194 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00112 0.00000 0.00000 -0.00112 0.00000 0.00000 0.00000 -0.00112 0.00000 0.00000 -0.00112 0.00000 0.00000 0.00000 0.00225 0.00000 0.00000 0.00225 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8856339E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.6881667E-03 :DEN : DENSITY INTEGRAL = -1075.17054117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.27027 -0.27027 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.52014 -0.52014 :VZERO:v0,v0c,v0x -1.17776 -0.27027 -0.90749 v5,v5c,v5x -1.17776 -0.27027 -0.90749 :VZERY:v0,v0c,v0x -1.43554 -0.52014 -0.91540 v5,v5c,v5x -1.43554 -0.52014 -0.91540 :VZERX:v0,v0c,v0x -0.89958 0.00000 -0.89958 v5,v5c,v5x -0.89958 0.00000 -0.89958 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1999 E(BOTTOM)= -3.250 E(TOP)= -3.150 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5536 E(BOTTOM)= 0.264 E(TOP)= 0.843 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1763600 -3.1758720 -3.1757985 -0.0420262 0.5376444 :EIG00006: 0.5376668 0.5422516 0.6588209 0.6593557 2.3095452 :EIG00011: 2.3098491 2.3248501 2.8207838 2.8225008 2.8902671 :EIG00016: 3.0199105 3.0213835 3.4425627 3.4426417 3.4655661 :EIG00021: 4.2373177 5.2259666 5.2275233 5.2401532 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.0199 E(BOTTOM)= -3.072 E(TOP)= -2.968 1 2 192 LOCAL ORBITAL :E2_0001: E( 2)= 0.4183 E(BOTTOM)= 0.418 E(TOP)= -200.000 0 -1 89 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9952474 -2.9947318 -2.9946567 0.0688261 0.7030266 :EIG00006: 0.7031275 0.7079788 0.8308522 0.8314982 2.4174964 :EIG00011: 2.4180174 2.4286163 2.9648624 2.9662824 3.0306496 :EIG00016: 3.1727490 3.1741177 3.7750702 3.7752961 3.7867705 :EIG00021: 4.3585621 5.3630811 5.3639901 5.3785159 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.207027 -3.175919 1.00000000 :BAN00002: 2 -3.198567 -3.175799 1.00000000 :BAN00003: 3 -3.198144 -3.175620 1.00000000 :BAN00004: 4 -0.045364 0.433313 1.00000000 :BAN00005: 5 0.330691 0.545146 1.00000000 :BAN00006: 6 0.429831 0.733532 0.99910107 :BAN00007: 7 0.539339 0.733758 0.99771217 :BAN00008: 8 0.589501 0.756192 0.85341703 :BAN00009: 9 0.654952 1.267219 0.24760751 :BAN00010: 10 1.127292 2.313580 0.00000000 :BAN00011: 11 1.251929 2.326733 0.00000000 :BAN00012: 12 1.339359 2.393132 0.00000000 :BAN00013: 13 1.837140 3.330941 0.00000000 :BAN00014: 14 2.070517 3.332499 0.00000000 Energy to separate low and high energystates: -0.09536 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7203472493 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.4854 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2252 3.2565 3.9750 0.0218 1.0856 2.1711 0.0000 0.8508 0.7579 0.8507 1.5154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9912 -3.1889 0.0006 -3.1891 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2247 0.2493 0.2654 0.4252 3.9745 0.5568 0.0216 0.5437 :VZZ001: EFG INSIDE SPHERE 1 = 0.005475 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.097839 :SUM : SUM OF EIGENVALUES = -6.929008220 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.33082 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 3.15715 in Band of energy 0.78304 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.16 in Band of energy 0.78304 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.027436 -2.994779 1.00000000 :BAN00002: 2 -3.018519 -2.994657 1.00000000 :BAN00003: 3 -3.017995 -2.994494 1.00000000 :BAN00004: 4 0.065475 0.578164 1.00000000 :BAN00005: 5 0.474844 0.708254 1.00000000 :BAN00006: 6 0.575897 0.912795 0.89678419 :BAN00007: 7 0.704846 0.912951 0.00537802 :BAN00008: 8 0.753439 0.937672 0.00000000 :BAN00009: 9 0.826741 1.408039 0.00000000 :BAN00010: 10 1.284488 2.419261 0.00000000 :BAN00011: 11 1.391627 2.447545 0.00000000 :BAN00012: 12 1.461503 2.524387 0.00000000 Energy to separate low and high energystates: 0.01547 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7203472493 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3190 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2199 3.2538 1.8279 0.0137 1.0848 2.1692 0.0000 0.2684 0.4305 0.2680 0.8610 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9906 -3.0084 0.0006 -3.0087 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2198 0.3507 0.2630 0.5362 1.8274 0.5968 0.0134 0.6144 :VZZ001: EFG INSIDE SPHERE 1 = -0.010106 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.902163 :SUM : SUM OF EIGENVALUES = -7.416810060 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 5.13 in Band of energy 0.76391 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 5.23869 in Band of energy 0.75296 ATOM= 1 L= 2 :WARN : QTL-B value eq. 5.24 in Band of energy 0.75296 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.800907959 Ry :2S 001: 2S -58.768554413 Ry :2PP001: 2P* -50.560715750 Ry :2P 001: 2P -49.646371611 Ry :3S 001: 3S -5.647401590 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.798725514 Ry :2S 001: 2S -58.680660832 Ry :2PP001: 2P* -50.493756457 Ry :2P 001: 2P -49.577673383 Ry :3S 001: 3S -5.462893982 Ry :CINT001 Core Integral Atom 1 Up 5.999318 Dn 5.999283 Total 11.998602 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.808461 0.000000 15213.604041 15221.412501 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 44.443 0.000 -286.380 -241.937 (KGAUSS) :WARNING: K-list has changed CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.612283 DN = 0.583039 TOT = 1.195322 :NTO001: CHARGE SPHERE 1 UP = 13.484867 DN = 11.318402 TOT = 24.803269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99859 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.580816 DN = 0.303394 TOT = 0.884210 :OTO001: CHARGE SPHERE 1 UP = 13.919637 DN = 11.196866 TOT = 25.116503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00071 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.5507810 DN = 0.3846290 TOT = 0.9354100 :DIS : CHARGE DISTANCE ( 0.550781 for atom 1 spin 1) 1.870820 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.84922 RMS 4.432E-01 , 5.903E+01 % :CHARG: CLM CHARGE /ATOM 89.73121 RMS 5.365E+01 , 2.381E+00 % INFO: Reducing dbase 2.50000E-02 1.87082E+00 1.82778E-02 Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 :INFO : Note, Pratt in use INFO: Reducing dbase 1.82778E-02 1.87082E+00 1.33631E-02 :DIRM : MEMORY 0/ 8 RESCALE 1.00 :MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.0147 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.580829 DN = 0.307286 TOT = 0.888115 :CTO001: CHARGE SPHERE 1 UP = 13.913227 DN = 11.198658 TOT = 25.111885 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.27354 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.71457 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.98811 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.70459212E-02 -1.811E-04 -1.228E-02 :PUP002: 0 -1 -1 4.52875402E-02 -7.048E-04 -4.781E-02 :PUP003: 1 -1 0 2.26442191E-02 -3.520E-04 -2.387E-02 :PUP004: 0 0 -2 2.56485156E-03 -6.986E-05 -4.739E-03 :PUP005: 0 -2 0 5.12978859E-03 -1.396E-04 -9.471E-03 :PUP006: 1 -1 -2 1.83005396E-03 -8.106E-05 -5.498E-03 :PUP007: 1 -2 -1 3.65998565E-03 -1.622E-04 -1.100E-02 :PUP008: 0 -2 -2 -8.04386593E-05 -7.703E-06 -5.225E-04 :PUP009: 2 -2 0 -4.03368214E-05 -3.969E-06 -2.692E-04 :PUP010: 0 -1 -3 -2.76694930E-04 1.006E-05 6.825E-04 :PUP011: 0 -3 -1 -2.76592434E-04 1.016E-05 6.894E-04 :PUP012: 1 -3 0 -2.76549447E-04 1.021E-05 6.923E-04 :PDN001: 0 0 0 1.92610717E-02 3.607E-05 2.447E-03 :PDN002: 0 -1 -1 2.28803913E-02 -4.098E-04 -2.780E-02 :PDN003: 1 -1 0 1.14408299E-02 -2.043E-04 -1.385E-02 :PDN004: 0 0 -2 1.29528103E-03 -4.410E-05 -2.991E-03 :PDN005: 0 -2 0 2.59039464E-03 -8.837E-05 -5.994E-03 :PDN006: 1 -1 -2 8.29846520E-04 -3.479E-05 -2.359E-03 :PDN007: 1 -2 -1 1.65979943E-03 -6.947E-05 -4.712E-03 :PDN008: 0 -2 -2 -1.42631927E-04 1.222E-07 8.291E-06 :PDN009: 2 -2 0 -7.13681336E-05 8.947E-09 6.069E-07 :PDN010: 0 -1 -3 -2.09496925E-04 -2.597E-07 -1.761E-05 :PDN011: 0 -3 -1 -2.09428398E-04 -1.912E-07 -1.297E-05 :PDN012: 1 -3 0 -2.09409120E-04 -1.719E-07 -1.166E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.17806593 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE003: 3. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.56013E+00 :EFG001: EFG = 0.00214 *10**21 V / m**2 V20 TOT/SRF= 0.00185 0.00190 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00107 0.00000 0.00000 -0.00107 0.00000 0.00000 0.00000 -0.00107 0.00000 0.00000 -0.00107 0.00000 0.00000 0.00000 0.00214 0.00000 0.00000 0.00214 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8662541E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.6686560E-03 :DEN : DENSITY INTEGRAL = -1074.86376336 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.26981 -0.26981 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.51951 -0.51951 :VZERO:v0,v0c,v0x -1.17603 -0.26981 -0.90623 v5,v5c,v5x -1.17603 -0.26981 -0.90623 :VZERY:v0,v0c,v0x -1.43331 -0.51951 -0.91381 v5,v5c,v5x -1.43331 -0.51951 -0.91381 :VZERX:v0,v0c,v0x -0.89865 0.00000 -0.89865 v5,v5c,v5x -0.89865 0.00000 -0.89865 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5136 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.5136 APW+lo :E1_0001: E( 1)= -3.2098 E(BOTTOM)= -3.260 E(TOP)= -3.160 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.5458 E(BOTTOM)= 0.258 E(TOP)= 0.833 0 1 135 APW+lo :E0_0001: E( 0)= 0.5136 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1863453 -3.1858601 -3.1857884 -0.0431155 0.5301716 :EIG00006: 0.5301923 0.5347440 0.6504667 0.6509895 2.3079916 :EIG00011: 2.3082879 2.3233371 2.8169422 2.8185940 2.8820373 :EIG00016: 3.0136558 3.0151418 3.4392033 3.4392829 3.4617004 :EIG00021: 4.2231244 5.1991830 5.2007217 5.2124909 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5136 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.5136 APW+lo :E1_0001: E( 1)= -3.0299 E(BOTTOM)= -3.082 E(TOP)= -2.978 1 2 194 LOCAL ORBITAL :E2_0001: E( 2)= 0.5136 E(BOTTOM)= 0.412 E(TOP)= -200.000 0 -1 81 APW+lo :E0_0001: E( 0)= 0.5136 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0054058 -3.0048937 -3.0048201 0.0664839 0.6948941 :EIG00006: 0.6949958 0.6997972 0.8214695 0.8220973 2.4132829 :EIG00011: 2.4138135 2.4256297 2.9494735 2.9509107 3.0175547 :EIG00016: 3.1538917 3.1552010 3.6950271 3.6952347 3.7102704 :EIG00021: 4.3429086 5.3333762 5.3342690 5.3475779 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.216823 -3.185906 1.00000000 :BAN00002: 2 -3.208429 -3.185789 1.00000000 :BAN00003: 3 -3.208011 -3.185608 1.00000000 :BAN00004: 4 -0.046451 0.428042 1.00000000 :BAN00005: 5 0.325436 0.537916 1.00000000 :BAN00006: 6 0.425390 0.724697 0.99914245 :BAN00007: 7 0.531847 0.724920 0.99779776 :BAN00008: 8 0.581985 0.747184 0.85484537 :BAN00009: 9 0.646637 1.265269 0.24705452 :BAN00010: 10 1.122072 2.312059 0.00000000 :BAN00011: 11 1.247130 2.325096 0.00000000 :BAN00012: 12 1.336794 2.390559 0.00000000 :BAN00013: 13 1.832334 3.327867 0.00000000 :BAN00014: 14 2.065513 3.329398 0.00000000 Energy to separate low and high energystates: -0.09645 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7120558445 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.4919 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2243 3.2539 3.9856 0.0215 1.0846 2.1691 0.0000 0.8519 0.7608 0.8517 1.5208 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.1988 0.0005 -3.1992 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2241 0.2464 0.2624 0.4208 3.9850 0.5495 0.0213 0.5370 :VZZ001: EFG INSIDE SPHERE 1 = 0.006497 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.098839 :SUM : SUM OF EIGENVALUES = -6.990638042 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.39 in Band of energy 0.32555 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 3.15662 in Band of energy 0.77508 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.16 in Band of energy 0.77508 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.037412 -3.004940 1.00000000 :BAN00002: 2 -3.028545 -3.004820 1.00000000 :BAN00003: 3 -3.028041 -3.004656 1.00000000 :BAN00004: 4 0.063135 0.572420 1.00000000 :BAN00005: 5 0.469305 0.700369 1.00000000 :BAN00006: 6 0.569864 0.901711 0.89584792 :BAN00007: 7 0.696688 0.901861 0.00531198 :BAN00008: 8 0.745404 0.926048 0.00000000 :BAN00009: 9 0.817412 1.395119 0.00000000 :BAN00010: 10 1.272819 2.415812 0.00000000 :BAN00011: 11 1.388076 2.439209 0.00000000 :BAN00012: 12 1.457801 2.509766 0.00000000 Energy to separate low and high energystates: 0.01313 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7120558445 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3226 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2195 3.2517 1.8343 0.0134 1.0840 2.1676 0.0000 0.2700 0.4314 0.2698 0.8630 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9907 -3.0185 0.0006 -3.0188 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2192 0.3472 0.2609 0.5314 1.8337 0.5903 0.0130 0.6078 :VZZ001: EFG INSIDE SPHERE 1 = -0.009490 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.901161 :SUM : SUM OF EIGENVALUES = -7.463988198 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.84 in Band of energy 0.75570 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.83996 in Band of energy 0.75570 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.84 in Band of energy 0.75570 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.818515221 Ry :2S 001: 2S -58.785456223 Ry :2PP001: 2P* -50.577808918 Ry :2P 001: 2P -49.663445950 Ry :3S 001: 3S -5.657849564 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.816360258 Ry :2S 001: 2S -58.697648580 Ry :2PP001: 2P* -50.510921559 Ry :2P 001: 2P -49.594820855 Ry :3S 001: 3S -5.473506701 Ry :CINT001 Core Integral Atom 1 Up 5.999323 Dn 5.999288 Total 11.998610 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.760233 0.000000 15213.750823 15221.511056 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 39.272 0.000 -285.946 -246.674 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.606820 DN = 0.578686 TOT = 1.185507 :NTO001: CHARGE SPHERE 1 UP = 13.491336 DN = 11.321757 TOT = 24.813093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99860 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.580829 DN = 0.307286 TOT = 0.888115 :OTO001: CHARGE SPHERE 1 UP = 13.913227 DN = 11.198658 TOT = 25.111885 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.5182828 DN = 0.3580534 TOT = 0.8763363 :DIS : CHARGE DISTANCE ( 0.518283 for atom 1 spin 1) 1.752673 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Slow Mode, cautious * * Hybrid mode active 2.500E-01 * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Step Trust Radius 0.75000 * * Greed Lower Bound 2.000E-02 * * Trust Upper Limit 5.000E+00 * * Charge change trust active * * Max Number of Memory Steps 12 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.84386 RMS 4.389E-01 , 5.857E+01 % :CHARG: CLM CHARGE /ATOM 89.72471 RMS 5.188E+01 , 2.303E+00 % INFO: Reducing dbase 2.00000E-02 1.75267E+00 1.51070E-02 Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.47E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.17E-02 1.00E+00 :DIRM : MEMORY 1/12 RESCALE 8.44 :MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.0369 Expand 2.50 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.581792 DN = 0.315559 TOT = 0.897351 :CTO001: CHARGE SPHERE 1 UP = 13.900407 DN = 11.202242 TOT = 25.102649 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.26623 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.69817 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.96440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.66837005E-02 -3.622E-04 -1.229E-02 :PUP002: 0 -1 -1 4.38779176E-02 -1.410E-03 -4.701E-02 :PUP003: 1 -1 0 2.19403059E-02 -7.039E-04 -2.348E-02 :PUP004: 0 0 -2 2.42513084E-03 -1.397E-04 -4.656E-03 :PUP005: 0 -2 0 4.85051808E-03 -2.793E-04 -9.307E-03 :PUP006: 1 -1 -2 1.66793902E-03 -1.621E-04 -5.409E-03 :PUP007: 1 -2 -1 3.33551124E-03 -3.245E-04 -1.083E-02 :PUP008: 0 -2 -2 -9.58453021E-05 -1.541E-05 -5.198E-04 :PUP009: 2 -2 0 -4.82751264E-05 -7.938E-06 -2.675E-04 :PUP010: 0 -1 -3 -2.56571760E-04 2.012E-05 6.656E-04 :PUP011: 0 -3 -1 -2.56264272E-04 2.033E-05 6.723E-04 :PUP012: 1 -3 0 -2.56135311E-04 2.041E-05 6.751E-04 :PDN001: 0 0 0 1.93332110E-02 7.214E-05 2.273E-03 :PDN002: 0 -1 -1 2.20608227E-02 -8.196E-04 -2.731E-02 :PDN003: 1 -1 0 1.10323140E-02 -4.085E-04 -1.361E-02 :PDN004: 0 0 -2 1.20708222E-03 -8.820E-05 -2.936E-03 :PDN005: 0 -2 0 2.41366215E-03 -1.767E-04 -5.883E-03 :PDN006: 1 -1 -2 7.60274986E-04 -6.957E-05 -2.329E-03 :PDN007: 1 -2 -1 1.52086915E-03 -1.389E-04 -4.652E-03 :PDN008: 0 -2 -2 -1.42387457E-04 2.445E-07 2.271E-06 :PDN009: 2 -2 0 -7.13502396E-05 1.789E-08 -2.146E-06 :PDN010: 0 -1 -3 -2.10016307E-04 -5.194E-07 -1.427E-05 :PDN011: 0 -3 -1 -2.09810724E-04 -3.823E-07 -9.875E-06 :PDN012: 1 -3 0 -2.09752891E-04 -3.438E-07 -8.604E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.17299023 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE004: 4. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.56188E+00 :EFG001: EFG = 0.00192 *10**21 V / m**2 V20 TOT/SRF= 0.00166 0.00182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00096 0.00000 0.00000 0.00000 0.00192 0.00000 0.00000 0.00192 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.8289190E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.6319893E-03 :DEN : DENSITY INTEGRAL = -1074.27312501 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.26927 -0.26927 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.51904 -0.51904 :VZERO:v0,v0c,v0x -1.17359 -0.26927 -0.90432 v5,v5c,v5x -1.17359 -0.26927 -0.90432 :VZERY:v0,v0c,v0x -1.43046 -0.51904 -0.91143 v5,v5c,v5x -1.43046 -0.51904 -0.91143 :VZERX:v0,v0c,v0x -0.89722 0.00000 -0.89722 v5,v5c,v5x -0.89722 0.00000 -0.89722 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5122 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.5122 APW+lo :E1_0001: E( 1)= -3.2286 E(BOTTOM)= -3.278 E(TOP)= -3.179 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.5309 E(BOTTOM)= 0.247 E(TOP)= 0.815 0 1 128 APW+lo :E0_0001: E( 0)= 0.5122 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2054858 -3.2050065 -3.2049384 -0.0444517 0.5160438 :EIG00006: 0.5160611 0.5205474 0.6345730 0.6350720 2.3080895 :EIG00011: 2.3083732 2.3236763 2.8146358 2.8162147 2.8773138 :EIG00016: 3.0102847 3.0117390 3.4345092 3.4345868 3.4571265 :EIG00021: 4.2207702 5.1962811 5.1977730 5.2094536 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5122 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.5122 APW+lo :E1_0001: E( 1)= -3.0491 E(BOTTOM)= -3.100 E(TOP)= -2.998 1 2 192 LOCAL ORBITAL :E2_0001: E( 2)= 0.6978 E(BOTTOM)= 0.400 E(TOP)= 0.996 0 1 128 APW+lo :E0_0001: E( 0)= 0.5122 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0248887 -3.0243842 -3.0243136 0.0627128 0.6799025 :EIG00006: 0.6800046 0.6847357 0.8050526 0.8056498 2.4084249 :EIG00011: 2.4089713 2.4232145 2.9256618 2.9271521 3.0036734 :EIG00016: 3.1288059 3.1299708 3.5557185 3.5559013 3.5783409 :EIG00021: 4.3377082 5.3256871 5.3265341 5.3393223 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.235566 -3.205050 1.00000000 :BAN00002: 2 -3.227303 -3.204939 1.00000000 :BAN00003: 3 -3.226897 -3.204755 1.00000000 :BAN00004: 4 -0.047783 0.418235 1.00000000 :BAN00005: 5 0.315702 0.524248 1.00000000 :BAN00006: 6 0.416316 0.707859 0.99922153 :BAN00007: 7 0.517682 0.708077 0.99802072 :BAN00008: 8 0.567714 0.731337 0.85862955 :BAN00009: 9 0.630814 1.262631 0.24616773 :BAN00010: 10 1.112742 2.312302 0.00000000 :BAN00011: 11 1.238673 2.325057 0.00000000 :BAN00012: 12 1.333403 2.388860 0.00000000 :BAN00013: 13 1.823721 3.328195 0.00000000 :BAN00014: 14 2.061297 3.329679 0.00000000 Energy to separate low and high energystates: -0.09778 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6964077053 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5062 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2225 3.2479 4.0081 0.0209 1.0826 2.1650 0.0000 0.8544 0.7667 0.8544 1.5327 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2178 0.0005 -3.2182 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2222 0.2414 0.2564 0.4128 4.0077 0.5358 0.0206 0.5244 :VZZ001: EFG INSIDE SPHERE 1 = 0.006845 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.102039 :SUM : SUM OF EIGENVALUES = -7.106567160 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.33 in Band of energy 0.71211 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 3.11537 in Band of energy 0.75853 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.12 in Band of energy 0.75853 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.056513 -3.024428 1.00000000 :BAN00002: 2 -3.047740 -3.024314 1.00000000 :BAN00003: 3 -3.047281 -3.024146 1.00000000 :BAN00004: 4 0.059367 0.561749 1.00000000 :BAN00005: 5 0.459234 0.685856 1.00000000 :BAN00006: 6 0.558630 0.882936 0.89295252 :BAN00007: 7 0.681658 0.883080 0.00500001 :BAN00008: 8 0.730905 0.906571 0.00000000 :BAN00009: 9 0.801047 1.376177 0.00000000 :BAN00010: 10 1.255020 2.412463 0.00000000 :BAN00011: 11 1.376520 2.426252 0.00000000 :BAN00012: 12 1.452400 2.500358 0.00000000 Energy to separate low and high energystates: 0.00937 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6964077053 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3281 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2179 3.2472 1.8464 0.0130 1.0824 2.1646 0.0000 0.2733 0.4335 0.2729 0.8669 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9908 -3.0378 0.0007 -3.0384 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2178 0.3408 0.2561 0.5227 1.8457 0.5782 0.0129 0.5960 :VZZ001: EFG INSIDE SPHERE 1 = -0.010016 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.897953 :SUM : SUM OF EIGENVALUES = -7.553838884 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.66 in Band of energy 0.45855 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.70652 in Band of energy 0.41722 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.71 in Band of energy 0.41722 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.852863720 Ry :2S 001: 2S -58.818393675 Ry :2PP001: 2P* -50.611129149 Ry :2P 001: 2P -49.696728522 Ry :3S 001: 3S -5.677886583 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.850763722 Ry :2S 001: 2S -58.730757963 Ry :2PP001: 2P* -50.544385696 Ry :2P 001: 2P -49.628249730 Ry :3S 001: 3S -5.493872949 Ry :CINT001 Core Integral Atom 1 Up 5.999331 Dn 5.999296 Total 11.998627 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.691754 0.000000 15214.044108 15221.735862 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 36.399 0.000 -285.091 -248.692 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.595827 DN = 0.569952 TOT = 1.165779 :NTO001: CHARGE SPHERE 1 UP = 13.505537 DN = 11.327293 TOT = 24.832830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99861 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.581792 DN = 0.315559 TOT = 0.897351 :OTO001: CHARGE SPHERE 1 UP = 13.900407 DN = 11.202242 TOT = 25.102649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.4514109 DN = 0.3222828 TOT = 0.7736937 :DIS : CHARGE DISTANCE ( 0.451411 for atom 1 spin 1) 1.547387 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Slow Mode, cautious * * Hybrid mode active 2.500E-01 * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Step Trust Radius 0.75000 * * Greed Lower Bound 2.000E-02 * * Trust Upper Limit 5.000E+00 * * Charge change trust active * * Max Number of Memory Steps 12 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.83325 RMS 4.309E-01 , 5.763E+01 % :CHARG: CLM CHARGE /ATOM 89.71173 RMS 4.848E+01 , 2.153E+00 % INFO: Reducing dbase 2.00000E-02 1.54739E+00 1.60779E-02 Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.47E-02 9.76E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.17E-02 1.00E+00 3 3.69E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.69E-02 1.08E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.4882E+00 0.2012E+00 0.4885E+00 0.4885E+00 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : SLambda= 0.2500000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.110223E-16 0.000000E+00 4.766659E-01 1.997633E+00 2.377385E-03 0.000000E+00 2 7.636722E-01 0.000000E+00 0.000000E+00 2.366524E-03 2.188541E+00 0.000000E+00 :INFO : Singular value 2.189E+00 Weight 1.000E+00 Projection 1.550E+00 :INFO : Singular value 2.377E-03 Weight 9.930E-01 Projection -1.022E+01 :RANK : ACTIVE 1.99/2 = 99.65 % :TRUST: Step 1.13E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.026E+01 Increment 7.276E-12 Iterations 128 DMIX 0.0177 :INFOA: Angle SubSpace to MSR1 2.01 :DIRM : MEMORY 2/12 RESCALE 8.31 RED 0.95 PRED 1.00 NEXT 0.85 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 2.275E-01 |PRATT|= 1.995E+00 ANGLE= 0.7 DEGREES :DIRQ : |MSR1|= 2.149E-01 |PRATT|= 1.931E+00 ANGLE= 2.7 DEGREES :DIRT : |MSR1|= 3.129E-01 |PRATT|= 2.776E+00 ANGLE= 2.1 DEGREES :MIX : MSD1 REGULARIZATION: 2.00E-04 GREED: 0.0391 LMStep 0.27 0.113 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.582538 DN = 0.343882 TOT = 0.926420 :CTO001: CHARGE SPHERE 1 UP = 13.856921 DN = 11.216659 TOT = 25.073580 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.23866 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.64026 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.87892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.52542743E-02 -1.429E-03 -1.228E-02 :PUP002: 0 -1 -1 3.87222923E-02 -5.156E-03 -4.541E-02 :PUP003: 1 -1 0 1.93654471E-02 -2.575E-03 -2.268E-02 :PUP004: 0 0 -2 1.91498882E-03 -5.101E-04 -4.493E-03 :PUP005: 0 -2 0 3.83081708E-03 -1.020E-03 -8.980E-03 :PUP006: 1 -1 -2 1.07215946E-03 -5.958E-04 -5.233E-03 :PUP007: 1 -2 -1 2.14318255E-03 -1.192E-03 -1.047E-02 :PUP008: 0 -2 -2 -1.55899623E-04 -6.005E-05 -5.158E-04 :PUP009: 2 -2 0 -7.90987184E-05 -3.082E-05 -2.649E-04 :PUP010: 0 -1 -3 -1.86461598E-04 7.011E-05 6.303E-04 :PUP011: 0 -3 -1 -1.85450908E-04 7.081E-05 6.364E-04 :PUP012: 1 -3 0 -1.85049437E-04 7.109E-05 6.390E-04 :PDN001: 0 0 0 1.95301243E-02 1.969E-04 1.926E-03 :PDN002: 0 -1 -1 1.90749852E-02 -2.986E-03 -2.633E-02 :PDN003: 1 -1 0 9.54399618E-03 -1.488E-03 -1.312E-02 :PDN004: 0 0 -2 8.85003985E-04 -3.221E-04 -2.830E-03 :PDN005: 0 -2 0 1.76826702E-03 -6.454E-04 -5.670E-03 :PDN006: 1 -1 -2 5.00861452E-04 -2.594E-04 -2.270E-03 :PDN007: 1 -2 -1 1.00285104E-03 -5.180E-04 -4.532E-03 :PDN008: 0 -2 -2 -1.43614455E-04 -1.227E-06 -7.812E-06 :PDN009: 2 -2 0 -7.22423958E-05 -8.922E-07 -6.669E-06 :PDN010: 0 -1 -3 -2.11321758E-04 -1.305E-06 -9.723E-06 :PDN011: 0 -3 -1 -2.10692376E-04 -8.817E-07 -5.817E-06 :PDN012: 1 -3 0 -2.10486408E-04 -7.335E-07 -4.586E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.16354101 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE005: 5. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.56606E+00 :EFG001: EFG = 0.00042 *10**21 V / m**2 V20 TOT/SRF= 0.00037 0.00153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00021 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 0.00042 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.7104390E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.5236442E-03 :DEN : DENSITY INTEGRAL = -1072.44586944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.26643 -0.26643 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.51559 -0.51559 :VZERO:v0,v0c,v0x -1.16253 -0.26643 -0.89610 v5,v5c,v5x -1.16253 -0.26643 -0.89610 :VZERY:v0,v0c,v0x -1.41694 -0.51559 -0.90135 v5,v5c,v5x -1.41694 -0.51559 -0.90135 :VZERX:v0,v0c,v0x -0.89084 0.00000 -0.89084 v5,v5c,v5x -0.89084 0.00000 -0.89084 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4982 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4982 APW+lo :E1_0001: E( 1)= -3.2881 E(BOTTOM)= -3.336 E(TOP)= -3.240 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.4837 E(BOTTOM)= 0.210 E(TOP)= 0.757 0 1 128 APW+lo :E0_0001: E( 0)= 0.4982 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2657531 -3.2652906 -3.2652353 -0.0492822 0.4709808 :EIG00006: 0.4709892 0.4752780 0.5839100 0.5843265 2.3077966 :EIG00011: 2.3080468 2.3241106 2.8068744 2.8082027 2.8621814 :EIG00016: 2.9996451 3.0009683 3.4200444 3.4201171 3.4429948 :EIG00021: 4.2132508 5.1875686 5.1888917 5.2003374 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4982 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4982 APW+lo :E1_0001: E( 1)= -3.1094 E(BOTTOM)= -3.159 E(TOP)= -3.060 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6488 E(BOTTOM)= 0.360 E(TOP)= 0.937 0 1 126 APW+lo :E0_0001: E( 0)= 0.4982 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0859961 -3.0855076 -3.0854480 0.0490460 0.6320365 :EIG00006: 0.6321365 0.6366787 0.7546536 0.7551652 2.3982108 :EIG00011: 2.3987648 2.4137151 2.9097745 2.9110516 2.9816961 :EIG00016: 3.1096589 3.1106853 3.5312056 3.5313882 3.5543736 :EIG00021: 4.3215418 5.3086340 5.3093454 5.3219438 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.294639 -3.265325 1.00000000 :BAN00002: 2 -3.286766 -3.265236 1.00000000 :BAN00003: 3 -3.286398 -3.265044 1.00000000 :BAN00004: 4 -0.052602 0.385947 1.00000000 :BAN00005: 5 0.283702 0.480496 1.00000000 :BAN00006: 6 0.380511 0.654600 0.99962169 :BAN00007: 7 0.472509 0.654804 0.99898004 :BAN00008: 8 0.520719 0.676941 0.87899928 :BAN00009: 9 0.580363 1.253819 0.24506616 :BAN00010: 10 1.084217 2.312451 0.00000000 :BAN00011: 11 1.212683 2.324339 0.00000000 :BAN00012: 12 1.322137 2.378790 0.00000000 :BAN00013: 13 1.797241 3.328664 0.00000000 :BAN00014: 14 2.047478 3.329981 0.00000000 Energy to separate low and high energystates: -0.10260 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6476593938 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5615 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2167 3.2287 4.0908 0.0190 1.0762 2.1523 0.0000 0.8632 0.7882 0.8632 1.5761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9919 -3.2776 0.0004 -3.2780 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2164 0.2252 0.2368 0.3861 4.0902 0.4923 0.0190 0.4833 :VZZ001: EFG INSIDE SPHERE 1 = 0.009069 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.122666 :SUM : SUM OF EIGENVALUES = -7.470396949 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.31 in Band of energy 0.66189 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 3.11512 in Band of energy 0.71161 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.12 in Band of energy 0.71161 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.116500 -3.085544 1.00000000 :BAN00002: 2 -3.108097 -3.085448 1.00000000 :BAN00003: 3 -3.107675 -3.085272 1.00000000 :BAN00004: 4 0.045712 0.526335 1.00000000 :BAN00005: 5 0.425386 0.639357 1.00000000 :BAN00006: 6 0.522435 0.827414 0.87254426 :BAN00007: 7 0.633686 0.827555 0.00479286 :BAN00008: 8 0.684517 0.849994 0.00000000 :BAN00009: 9 0.750687 1.358783 0.00000000 :BAN00010: 10 1.218581 2.402725 0.00000000 :BAN00011: 11 1.342256 2.415007 0.00000000 :BAN00012: 12 1.433724 2.482281 0.00000000 Energy to separate low and high energystates: -0.00429 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6476593938 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3376 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2137 3.2270 1.8815 0.0120 1.0757 2.1512 0.0000 0.2818 0.4395 0.2815 0.8788 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.0984 0.0005 -3.0989 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2136 0.3192 0.2360 0.4892 1.8808 0.5388 0.0116 0.5569 :VZZ001: EFG INSIDE SPHERE 1 = -0.010782 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.877338 :SUM : SUM OF EIGENVALUES = -7.847764590 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.48 in Band of energy 0.42477 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.51347 in Band of energy 0.38639 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.51 in Band of energy 0.38639 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.956810951 Ry :2S 001: 2S -58.919518607 Ry :2PP001: 2P* -50.713198381 Ry :2P 001: 2P -49.798701746 Ry :3S 001: 3S -5.740888167 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.954907026 Ry :2S 001: 2S -58.832132926 Ry :2PP001: 2P* -50.646690018 Ry :2P 001: 2P -49.730459644 Ry :3S 001: 3S -5.557609451 Ry :CINT001 Core Integral Atom 1 Up 5.999358 Dn 5.999321 Total 11.998679 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.481502 0.000000 15214.905406 15222.386907 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 23.679 0.000 -281.676 -257.998 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.561161 DN = 0.539553 TOT = 1.100715 :NTO001: CHARGE SPHERE 1 UP = 13.560857 DN = 11.337101 TOT = 24.897957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99867 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.582538 DN = 0.343882 TOT = 0.926420 :OTO001: CHARGE SPHERE 1 UP = 13.856921 DN = 11.216659 TOT = 25.073580 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.2414934 DN = 0.2073312 TOT = 0.4488246 :DIS : CHARGE DISTANCE ( 0.241493 for atom 1 spin 1) 0.897649 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Slow Mode, cautious * * Hybrid mode active 2.500E-01 * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Step Trust Radius 0.75000 * * Greed Lower Bound 2.000E-02 * * Trust Upper Limit 5.000E+00 * * Charge change trust active * * Max Number of Memory Steps 12 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.79356 RMS 3.970E-01 , 5.400E+01 % :CHARG: CLM CHARGE /ATOM 89.67387 RMS 3.764E+01 , 1.674E+00 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.47E-02 9.76E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.17E-02 1.00E+00 3 3.69E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.69E-02 1.08E-01 1.00E+00 4 3.91E-02 -1.00E+00 8.51E-01 -1.00E+01 1.00E+00 1.13E-01 3.13E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.5075E+00 0.2841E+00 0.5075E+00 0.5075E+00 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : SLambda= 0.2500000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.186625E+00 0.000000E+00 7.724269E-01 2.999189E+00 3.295845E+00 0.000000E+00 2 -3.537257E-17 0.000000E+00 9.155357E-05 7.301302E-04 7.712153E-04 0.000000E+00 3 1.836651E-04 0.000000E+00 -7.161155E-17 8.101996E-05 8.555868E-05 0.000000E+00 :INFO : Singular value 3.296E+00 Weight 1.000E+00 Projection 9.606E-01 :INFO : Singular value 7.712E-04 Weight 8.686E-01 Projection 3.920E+01 :INFO : Singular value 8.556E-05 Weight 7.525E-02 Projection -5.876E+00 :RANK : ACTIVE 1.94/3 = 64.80 % :TRUST: Step 2.23E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 9.515E+00 Increment 7.276E-12 Iterations 127 DMIX 0.0288 :INFOA: Angle SubSpace to MSR1 3.22 :DIRM : MEMORY 3/12 RESCALE 8.05 RED 0.84 PRED 0.85 NEXT 0.73 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 4.062E-01 |PRATT|= 1.724E+00 ANGLE= 5.4 DEGREES :DIRQ : |MSR1|= 3.082E-01 |PRATT|= 1.501E+00 ANGLE= 23.5 DEGREES :DIRT : |MSR1|= 5.098E-01 |PRATT|= 2.286E+00 ANGLE= 15.8 DEGREES :MIX : MSD1 REGULARIZATION: 3.00E-04 GREED: 0.0438 LMStep 0.42 0.223 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.565179 DN = 0.378545 TOT = 0.943724 :CTO001: CHARGE SPHERE 1 UP = 13.809988 DN = 11.246288 TOT = 25.056276 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.18663 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.56370 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.75033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.20765939E-02 -3.178E-03 -1.199E-02 :PUP002: 0 -1 -1 2.97838251E-02 -8.938E-03 -3.964E-02 :PUP003: 1 -1 0 1.48988137E-02 -4.467E-03 -1.980E-02 :PUP004: 0 0 -2 1.03251093E-03 -8.825E-04 -3.913E-03 :PUP005: 0 -2 0 2.06665761E-03 -1.764E-03 -7.823E-03 :PUP006: 1 -1 -2 1.59920446E-05 -1.056E-03 -4.601E-03 :PUP007: 1 -2 -1 3.02512149E-05 -2.113E-03 -9.207E-03 :PUP008: 0 -2 -2 -2.87144429E-04 -1.312E-04 -4.954E-04 :PUP009: 2 -2 0 -1.45727200E-04 -6.663E-05 -2.528E-04 :PUP010: 0 -1 -3 -8.99004661E-05 9.656E-05 5.095E-04 :PUP011: 0 -3 -1 -8.79308187E-05 9.752E-05 5.140E-04 :PUP012: 1 -3 0 -8.73707418E-05 9.768E-05 5.158E-04 :PDN001: 0 0 0 1.93842181E-02 -1.459E-04 7.899E-04 :PDN002: 0 -1 -1 1.40119911E-02 -5.063E-03 -2.276E-02 :PDN003: 1 -1 0 7.01918485E-03 -2.525E-03 -1.135E-02 :PDN004: 0 0 -2 3.22833386E-04 -5.622E-04 -2.462E-03 :PDN005: 0 -2 0 6.42132413E-04 -1.126E-03 -4.933E-03 :PDN006: 1 -1 -2 1.59558571E-05 -4.849E-04 -2.044E-03 :PDN007: 1 -2 -1 3.43307516E-05 -9.685E-04 -4.081E-03 :PDN008: 0 -2 -2 -1.56608768E-04 -1.299E-05 -3.181E-05 :PDN009: 2 -2 0 -7.86756868E-05 -6.433E-06 -1.736E-05 :PDN010: 0 -1 -3 -2.11007542E-04 3.142E-07 2.333E-06 :PDN011: 0 -3 -1 -2.10069787E-04 6.226E-07 4.889E-06 :PDN012: 1 -3 0 -2.09621141E-04 8.653E-07 5.833E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14410929 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE006: 6. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.55773E+00 :EFG001: EFG = -0.00652 *10**21 V / m**2 V20 TOT/SRF= -0.00564 0.00105 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00326 0.00000 0.00000 0.00326 0.00000 0.00000 0.00000 0.00326 0.00000 0.00000 0.00326 0.00000 0.00000 0.00000 -0.00652 0.00000 0.00000 -0.00652 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = -0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.5659559E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4126891E-03 :DEN : DENSITY INTEGRAL = -1071.58134951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.25567 -0.25567 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.49808 -0.49808 :VZERO:v0,v0c,v0x -1.12949 -0.25567 -0.87382 v5,v5c,v5x -1.12949 -0.25567 -0.87382 :VZERY:v0,v0c,v0x -1.37341 -0.49808 -0.87533 v5,v5c,v5x -1.37341 -0.49808 -0.87533 :VZERX:v0,v0c,v0x -0.87230 0.00000 -0.87230 v5,v5c,v5x -0.87230 0.00000 -0.87230 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4533 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4533 APW+lo :E1_0001: E( 1)= -3.3234 E(BOTTOM)= -3.370 E(TOP)= -3.276 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.4539 E(BOTTOM)= 0.185 E(TOP)= 0.723 0 1 130 APW+lo :E0_0001: E( 0)= 0.4533 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3014842 -3.3010238 -3.3009900 -0.0574313 0.4426054 :EIG00006: 0.4426112 0.4468091 0.5514826 0.5517710 2.3021052 :EIG00011: 2.3023449 2.3187480 2.7977291 2.7987063 2.8495445 :EIG00016: 2.9894970 2.9905192 3.4088162 3.4088881 3.4318657 :EIG00021: 4.2054703 5.1806444 5.1816809 5.1931941 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4533 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4533 APW+lo :E1_0001: E( 1)= -3.1431 E(BOTTOM)= -3.193 E(TOP)= -3.094 1 2 183 LOCAL ORBITAL :E2_0001: E( 2)= 0.6173 E(BOTTOM)= 0.331 E(TOP)= 0.904 0 1 131 APW+lo :E0_0001: E( 0)= 0.4533 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1197834 -3.1192921 -3.1192533 0.0253450 0.6002335 :EIG00006: 0.6003238 0.6048306 0.7240102 0.7243921 2.3754780 :EIG00011: 2.3759618 2.3910776 2.8865500 2.8875069 2.9568753 :EIG00016: 3.0857409 3.0865103 3.5047601 3.5049195 3.5281537 :EIG00021: 4.2986075 5.2865043 5.2870129 5.2997453 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.329828 -3.301047 1.00000000 :BAN00002: 2 -3.322144 -3.300991 1.00000000 :BAN00003: 3 -3.321793 -3.300795 1.00000000 :BAN00004: 4 -0.060747 0.363541 1.00000000 :BAN00005: 5 0.260345 0.452718 1.00000000 :BAN00006: 6 0.356352 0.622493 0.99970435 :BAN00007: 7 0.444083 0.622697 0.99918107 :BAN00008: 8 0.491445 0.644326 0.88416756 :BAN00009: 9 0.548028 1.243935 0.24268042 :BAN00010: 10 1.065145 2.306953 0.00000000 :BAN00011: 11 1.194977 2.318452 0.00000000 :BAN00012: 12 1.310584 2.373200 0.00000000 :BAN00013: 13 1.779307 3.323633 0.00000000 :BAN00014: 14 2.034591 3.324683 0.00000000 Energy to separate low and high energystates: -0.11075 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6167830555 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5825 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2134 3.2182 4.1264 0.0183 1.0728 2.1453 0.0000 0.8680 0.7969 0.8683 1.5931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9920 -3.3131 0.0004 -3.3135 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2134 0.2111 0.2259 0.3662 4.1258 0.4640 0.0181 0.4563 :VZZ001: EFG INSIDE SPHERE 1 = 0.009524 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.125732 :SUM : SUM OF EIGENVALUES = -7.707586837 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.25 in Band of energy 0.62963 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 3.06497 in Band of energy 0.68287 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.06 in Band of energy 0.68287 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.150060 -3.119316 1.00000000 :BAN00002: 2 -3.141751 -3.119254 1.00000000 :BAN00003: 3 -3.141338 -3.119075 1.00000000 :BAN00004: 4 0.022013 0.497393 1.00000000 :BAN00005: 5 0.397877 0.607853 1.00000000 :BAN00006: 6 0.494508 0.794072 0.86892201 :BAN00007: 7 0.601864 0.794223 0.00534459 :BAN00008: 8 0.652354 0.817215 0.00000000 :BAN00009: 9 0.719848 1.333953 0.00000000 :BAN00010: 10 1.190181 2.379990 0.00000000 :BAN00011: 11 1.314209 2.392154 0.00000000 :BAN00012: 12 1.408561 2.458905 0.00000000 Energy to separate low and high energystates: -0.02799 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6167830555 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3414 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2128 3.2226 1.8908 0.0117 1.0743 2.1484 0.0000 0.2819 0.4423 0.2816 0.8846 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.1321 0.0005 -3.1325 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2127 0.2936 0.2315 0.4611 1.8904 0.5094 0.0115 0.5276 :VZZ001: EFG INSIDE SPHERE 1 = -0.007081 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.874268 :SUM : SUM OF EIGENVALUES = -8.032268330 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.44 in Band of energy 0.39740 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.46960 in Band of energy 0.35911 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.47 in Band of energy 0.35911 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.987060343 Ry :2S 001: 2S -58.960292752 Ry :2PP001: 2P* -50.752540832 Ry :2P 001: 2P -49.838159334 Ry :3S 001: 3S -5.777797557 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.985423519 Ry :2S 001: 2S -58.870487344 Ry :2PP001: 2P* -50.684232529 Ry :2P 001: 2P -49.768066641 Ry :3S 001: 3S -5.592036453 Ry :CINT001 Core Integral Atom 1 Up 5.999370 Dn 5.999326 Total 11.998696 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.406300 0.000000 15214.962295 15222.368594 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 6.308 0.000 -274.120 -267.812 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.543210 DN = 0.532723 TOT = 1.075933 :NTO001: CHARGE SPHERE 1 UP = 13.581886 DN = 11.340866 TOT = 24.922752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99869 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.565179 DN = 0.378545 TOT = 0.943724 :OTO001: CHARGE SPHERE 1 UP = 13.809988 DN = 11.246288 TOT = 25.056276 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.1778231 DN = 0.1388671 TOT = 0.3166902 :DIS : CHARGE DISTANCE ( 0.177823 for atom 1 spin 1) 0.633380 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Slow Mode, cautious * * Hybrid mode active 2.500E-01 * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Step Trust Radius 0.75000 * * Greed Lower Bound 2.000E-02 * * Trust Upper Limit 5.000E+00 * * Charge change trust active * * Max Number of Memory Steps 12 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.71534 RMS 3.121E-01 , 4.623E+01 % :CHARG: CLM CHARGE /ATOM 89.67312 RMS 2.959E+01 , 1.317E+00 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.47E-02 9.76E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.17E-02 1.00E+00 3 3.69E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.69E-02 1.08E-01 1.00E+00 4 3.91E-02 8.37E-01 8.51E-01 2.23E-01 2.50E-01 1.13E-01 3.13E-01 1.00E+00 5 4.38E-02 -1.00E+00 7.31E-01 -1.00E+01 1.00E+00 2.23E-01 5.10E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.8089E+00 0.3472E+00 0.1048E+01 0.8219E+00 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : SLambda= 0.2500000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.705618E+00 0.000000E+00 2.598551E+00 3.846652E+00 4.515591E+00 0.000000E+00 2 6.099733E-02 0.000000E+00 1.896512E-02 1.531192E-01 1.758344E-01 0.000000E+00 3 6.608680E-06 0.000000E+00 3.044106E-07 2.087548E-04 2.095548E-04 0.000000E+00 4 -3.919600E-17 0.000000E+00 1.805569E-16 2.056576E-05 2.083338E-05 0.000000E+00 :INFO : Singular value 4.516E+00 Weight 1.000E+00 Projection 8.370E-01 :INFO : Singular value 1.758E-01 Weight 1.000E+00 Projection -1.823E+00 :INFO : Singular value 2.096E-04 Weight 2.289E-01 Projection 3.619E+00 :INFO : Singular value 2.083E-05 Weight 2.925E-03 Projection -5.168E-02 :RANK : ACTIVE 2.23/4 = 55.79 % :TRUST: Step 3.27E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.401E+00 Increment 7.276E-12 Iterations 107 DMIX 0.0276 :INFOA: Angle SubSpace to MSR1 7.58 :DIRM : MEMORY 4/12 RESCALE 7.85 RED 0.78 PRED 0.73 NEXT 0.65 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 4.442E-01 |PRATT|= 1.299E+00 ANGLE= 3.2 DEGREES :DIRQ : |MSR1|= 3.630E-01 |PRATT|= 1.181E+00 ANGLE= 14.5 DEGREES :DIRT : |MSR1|= 5.736E-01 |PRATT|= 1.755E+00 ANGLE= 10.2 DEGREES :MIX : MSD1 REGULARIZATION: 3.85E-04 GREED: 0.0505 LMStep 0.33 0.327 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.550473 DN = 0.423065 TOT = 0.973537 :CTO001: CHARGE SPHERE 1 UP = 13.747442 DN = 11.279020 TOT = 25.026463 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.12741 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.46842 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.59583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.86496218E-02 -3.427E-03 -9.394E-03 :PUP002: 0 -1 -1 1.96135779E-02 -1.017E-02 -3.037E-02 :PUP003: 1 -1 0 9.81674355E-03 -5.082E-03 -1.518E-02 :PUP004: 0 0 -2 2.83610956E-05 -1.004E-03 -2.995E-03 :PUP005: 0 -2 0 5.91943657E-05 -2.007E-03 -5.989E-03 :PUP006: 1 -1 -2 -1.17871281E-03 -1.195E-03 -3.527E-03 :PUP007: 1 -2 -1 -2.36004474E-03 -2.390E-03 -7.058E-03 :PUP008: 0 -2 -2 -4.28599627E-04 -1.415E-04 -3.836E-04 :PUP009: 2 -2 0 -2.17565324E-04 -7.184E-05 -1.945E-04 :PUP010: 0 -1 -3 2.79772206E-05 1.179E-04 3.930E-04 :PUP011: 0 -3 -1 3.09717638E-05 1.189E-04 3.953E-04 :PUP012: 1 -3 0 3.17744505E-05 1.191E-04 3.964E-04 :PDN001: 0 0 0 1.93866399E-02 2.422E-06 7.339E-04 :PDN002: 0 -1 -1 8.20035133E-03 -5.812E-03 -1.755E-02 :PDN003: 1 -1 0 4.12043857E-03 -2.899E-03 -8.761E-03 :PDN004: 0 0 -2 -3.17943043E-04 -6.408E-04 -1.905E-03 :PDN005: 0 -2 0 -6.41461158E-04 -1.284E-03 -3.816E-03 :PDN006: 1 -1 -2 -5.23976458E-04 -5.399E-04 -1.559E-03 :PDN007: 1 -2 -1 -1.04415321E-03 -1.078E-03 -3.114E-03 :PDN008: 0 -2 -2 -1.67274071E-04 -1.067E-05 -1.776E-05 :PDN009: 2 -2 0 -8.40396361E-05 -5.364E-06 -9.551E-06 :PDN010: 0 -1 -3 -2.11934288E-04 -9.267E-07 -1.684E-06 :PDN011: 0 -3 -1 -2.10599698E-04 -5.299E-07 -3.705E-07 :PDN012: 1 -3 0 -2.09897664E-04 -2.765E-07 9.867E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14352796 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE007: 7. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.55298E+00 :EFG001: EFG = -0.01195 *10**21 V / m**2 V20 TOT/SRF= -0.01035 0.00052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00597 0.00000 0.00000 0.00597 0.00000 0.00000 0.00000 0.00597 0.00000 0.00000 0.00597 0.00000 0.00000 0.00000 -0.01195 0.00000 0.00000 -0.01195 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = -0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4400522E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3235131E-03 :DEN : DENSITY INTEGRAL = -1069.94449885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.24519 -0.24519 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.48163 -0.48163 :VZERO:v0,v0c,v0x -1.09230 -0.24519 -0.84712 v5,v5c,v5x -1.09230 -0.24519 -0.84712 :VZERY:v0,v0c,v0x -1.32499 -0.48163 -0.84336 v5,v5c,v5x -1.32499 -0.48163 -0.84336 :VZERX:v0,v0c,v0x -0.85087 0.00000 -0.85087 v5,v5c,v5x -0.85087 0.00000 -0.85087 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4208 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4208 APW+lo :E1_0001: E( 1)= -3.3828 E(BOTTOM)= -3.428 E(TOP)= -3.337 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.4049 E(BOTTOM)= 0.145 E(TOP)= 0.664 0 1 128 APW+lo :E0_0001: E( 0)= 0.4208 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3615894 -3.3611359 -3.3611258 -0.0663599 0.3958076 :EIG00006: 0.3958086 0.3998385 0.4984663 0.4986170 2.2975520 :EIG00011: 2.2977523 2.3147831 2.7862483 2.7868259 2.8314075 :EIG00016: 2.9763741 2.9770465 3.3934023 3.3934647 3.4165924 :EIG00021: 4.1947822 5.1694259 5.1701244 5.1815424 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4208 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4208 APW+lo :E1_0001: E( 1)= -3.2015 E(BOTTOM)= -3.250 E(TOP)= -3.153 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5664 E(BOTTOM)= 0.286 E(TOP)= 0.846 0 1 125 APW+lo :E0_0001: E( 0)= 0.4208 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1787197 -3.1782318 -3.1782153 -0.0005700 0.5494418 :EIG00006: 0.5495138 0.5539021 0.6729853 0.6732189 2.3522092 :EIG00011: 2.3525699 2.3681956 2.8597711 2.8603680 2.9253386 :EIG00016: 3.0567145 3.0572005 3.4715565 3.4716751 3.4953206 :EIG00021: 4.2713230 5.2587005 5.2590112 5.2716957 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.388930 -3.361181 1.00000000 :BAN00002: 2 -3.381579 -3.361127 1.00000000 :BAN00003: 3 -3.381258 -3.360925 1.00000000 :BAN00004: 4 -0.069666 0.327134 1.00000000 :BAN00005: 5 0.223495 0.406914 1.00000000 :BAN00006: 6 0.317075 0.568759 0.99991292 :BAN00007: 7 0.397194 0.568957 0.99971187 :BAN00008: 8 0.442637 0.589797 0.90521787 :BAN00009: 9 0.495191 1.231594 0.23888478 :BAN00010: 10 1.036947 2.302745 0.00000000 :BAN00011: 11 1.168843 2.313492 0.00000000 :BAN00012: 12 1.295449 2.369057 0.00000000 :BAN00013: 13 1.752788 3.319885 0.00000000 :BAN00014: 14 2.016902 3.320612 0.00000000 Energy to separate low and high energystates: -0.11967 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5666776095 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6343 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2070 3.1978 4.2067 0.0168 1.0659 2.1318 0.0000 0.8770 0.8176 0.8773 1.6350 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.3728 0.0003 -3.3731 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2069 0.1907 0.2053 0.3332 4.2063 0.4182 0.0165 0.4120 :VZZ001: EFG INSIDE SPHERE 1 = 0.012428 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.143727 :SUM : SUM OF EIGENVALUES = -8.092026148 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.20 in Band of energy 0.57735 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 3.04568 in Band of energy 0.63488 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.05 in Band of energy 0.63488 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.208259 -3.178276 1.00000000 :BAN00002: 2 -3.200205 -3.178216 1.00000000 :BAN00003: 3 -3.199817 -3.178031 1.00000000 :BAN00004: 4 -0.003895 0.454971 1.00000000 :BAN00005: 5 0.357683 0.557927 1.00000000 :BAN00006: 6 0.452705 0.738185 0.85032104 :BAN00007: 7 0.551010 0.738349 0.00595151 :BAN00008: 8 0.600358 0.761178 0.00000000 :BAN00009: 9 0.668689 1.305238 0.00000000 :BAN00010: 10 1.149370 2.356844 0.00000000 :BAN00011: 11 1.274697 2.368598 0.00000000 :BAN00012: 12 1.378720 2.432700 0.00000000 Energy to separate low and high energystates: -0.05390 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5666776095 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3462 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2097 3.2074 1.9149 0.0109 1.0693 2.1383 0.0000 0.2857 0.4479 0.2854 0.8958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9916 -3.1908 0.0004 -3.1912 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2094 0.2615 0.2159 0.4195 1.9146 0.4648 0.0107 0.4824 :VZZ001: EFG INSIDE SPHERE 1 = -0.002372 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.856272 :SUM : SUM OF EIGENVALUES = -8.336307032 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.31 in Band of energy 0.35737 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.33299 in Band of energy 0.32127 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.33 in Band of energy 0.32127 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.064924011 Ry :2S 001: 2S -59.045030537 Ry :2PP001: 2P* -50.836618525 Ry :2P 001: 2P -49.922279731 Ry :3S 001: 3S -5.840211546 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.063621119 Ry :2S 001: 2S -58.953408271 Ry :2PP001: 2P* -50.766988745 Ry :2P 001: 2P -49.850825285 Ry :3S 001: 3S -5.652804947 Ry :CINT001 Core Integral Atom 1 Up 5.999391 Dn 5.999343 Total 11.998734 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.213612 0.000000 15215.445613 15222.659225 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -17.294 0.000 -266.687 -283.981 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.509351 DN = 0.509920 TOT = 1.019271 :NTO001: CHARGE SPHERE 1 UP = 13.633761 DN = 11.345692 TOT = 24.979453 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.550473 DN = 0.423065 TOT = 0.973537 :OTO001: CHARGE SPHERE 1 UP = 13.747442 DN = 11.279020 TOT = 25.026463 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0700017 DN = 0.0573498 TOT = 0.1273515 :DIS : CHARGE DISTANCE ( 0.070002 for atom 1 spin 1) 0.254703 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.63847 RMS 2.170E-01 , 3.492E+01 % :CHARG: CLM CHARGE /ATOM 89.65472 RMS 1.904E+01 , 8.485E-01 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.47E-02 9.76E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.17E-02 1.00E+00 3 3.69E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.69E-02 1.08E-01 1.00E+00 4 3.91E-02 8.37E-01 8.51E-01 2.23E-01 2.50E-01 1.13E-01 3.13E-01 1.00E+00 5 4.38E-02 7.78E-01 7.31E-01 3.27E-01 2.50E-01 2.23E-01 5.10E-01 1.00E+00 6 5.05E-02 -1.00E+00 6.52E-01 -1.00E+01 1.00E+00 3.27E-01 5.74E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.8032E+00 0.2799E+00 0.1049E+01 0.8056E+00 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : SLambda= 0.9599503 Max 0.9599503 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.394410E+00 0.000000E+00 3.220574E+00 4.962403E+00 8.216042E+00 0.000000E+00 2 1.540331E-02 0.000000E+00 4.951181E-03 3.714298E-02 5.676372E-02 0.000000E+00 3 6.431218E-05 0.000000E+00 2.973385E-05 4.142283E-04 4.712731E-04 0.000000E+00 4 -1.729076E-07 0.000000E+00 7.466411E-08 3.259283E-05 2.836462E-05 0.000000E+00 5 1.048784E-15 0.000000E+00 -1.768716E-16 7.149097E-06 7.614451E-06 0.000000E+00 :INFO : Singular value 8.216E+00 Weight 1.000E+00 Projection 4.655E-01 :INFO : Singular value 5.677E-02 Weight 9.999E-01 Projection -3.680E+00 :INFO : Singular value 4.723E-04 Weight 4.753E-01 Projection 2.831E+00 :INFO : Singular value 2.835E-05 Weight 3.254E-03 Projection 7.545E-02 :INFO : Singular value 7.601E-06 Weight 2.346E-04 Projection -6.713E-03 :RANK : ACTIVE 2.48/5 = 49.57 % :TRUST: Step 4.86E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.386E+00 Increment 7.276E-12 Iterations 115 DMIX 0.0482 :INFOA: Angle SubSpace to MSR1 1.53 :DIRM : MEMORY 5/8 RESCALE 7.68 RED 0.66 PRED 0.65 NEXT 0.55 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 4.282E-01 |PRATT|= 8.558E-01 ANGLE= 2.7 DEGREES :DIRQ : |MSR1|= 3.552E-01 |PRATT|= 7.607E-01 ANGLE= 18.5 DEGREES :DIRT : |MSR1|= 5.564E-01 |PRATT|= 1.145E+00 ANGLE= 12.3 DEGREES :MIX : MSD1 REGULARIZATION: 4.96E-04 GREED: 0.0671 LMStep 0.47 0.486 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.524122 DN = 0.459572 TOT = 0.983694 :CTO001: CHARGE SPHERE 1 UP = 13.703504 DN = 11.312802 TOT = 25.016306 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.06455 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.39070 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.45525 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.49478429E-02 -3.702E-03 -7.069E-03 :PUP002: 0 -1 -1 1.00196553E-02 -9.594E-03 -1.960E-02 :PUP003: 1 -1 0 5.01877787E-03 -4.798E-03 -9.805E-03 :PUP004: 0 0 -2 -9.17190375E-04 -9.456E-04 -1.929E-03 :PUP005: 0 -2 0 -1.83171154E-03 -1.891E-03 -3.858E-03 :PUP006: 1 -1 -2 -2.31904636E-03 -1.140E-03 -2.298E-03 :PUP007: 1 -2 -1 -4.64110321E-03 -2.281E-03 -4.599E-03 :PUP008: 0 -2 -2 -5.78230188E-04 -1.496E-04 -2.796E-04 :PUP009: 2 -2 0 -2.92723231E-04 -7.516E-05 -1.399E-04 :PUP010: 0 -1 -3 1.26814714E-04 9.884E-05 2.299E-04 :PUP011: 0 -3 -1 1.30131842E-04 9.916E-05 2.298E-04 :PUP012: 1 -3 0 1.30870118E-04 9.910E-05 2.299E-04 :PDN001: 0 0 0 1.91932720E-02 -1.934E-04 3.178E-05 :PDN002: 0 -1 -1 2.72327044E-03 -5.477E-03 -1.130E-02 :PDN003: 1 -1 0 1.38398311E-03 -2.736E-03 -5.651E-03 :PDN004: 0 0 -2 -9.34064073E-04 -6.161E-04 -1.246E-03 :PDN005: 0 -2 0 -1.87481003E-03 -1.233E-03 -2.494E-03 :PDN006: 1 -1 -2 -1.04736142E-03 -5.234E-04 -1.033E-03 :PDN007: 1 -2 -1 -2.09038281E-03 -1.046E-03 -2.066E-03 :PDN008: 0 -2 -2 -1.79212759E-04 -1.194E-05 -1.720E-05 :PDN009: 2 -2 0 -8.96363983E-05 -5.597E-06 -8.480E-06 :PDN010: 0 -1 -3 -2.14148810E-04 -2.215E-06 -1.176E-06 :PDN011: 0 -3 -1 -2.12902521E-04 -2.303E-06 -1.213E-06 :PDN012: 1 -3 0 -2.12072324E-04 -2.175E-06 -1.244E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14264976 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE008: 8. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53995E+00 :EFG001: EFG = -0.01426 *10**21 V / m**2 V20 TOT/SRF= -0.01235 0.00010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00713 0.00000 0.00000 0.00713 0.00000 0.00000 0.00000 0.00713 0.00000 0.00000 0.00713 0.00000 0.00000 0.00000 -0.01426 0.00000 0.00000 -0.01426 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = -0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3621015E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2761724E-03 :DEN : DENSITY INTEGRAL = -1069.82605155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.23204 -0.23204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.45971 -0.45971 :VZERO:v0,v0c,v0x -1.04447 -0.23204 -0.81243 v5,v5c,v5x -1.04447 -0.23204 -0.81243 :VZERY:v0,v0c,v0x -1.26149 -0.45971 -0.80178 v5,v5c,v5x -1.26149 -0.45971 -0.80178 :VZERX:v0,v0c,v0x -0.82307 0.00000 -0.82307 v5,v5c,v5x -0.82307 0.00000 -0.82307 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3727 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3727 APW+lo :E1_0001: E( 1)= -3.3957 E(BOTTOM)= -3.441 E(TOP)= -3.350 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.3925 E(BOTTOM)= 0.134 E(TOP)= 0.651 0 1 120 APW+lo :E0_0001: E( 0)= 0.3727 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3745488 -3.3740928 -3.3740903 -0.0733544 0.3844529 :EIG00006: 0.3844572 0.3884738 0.4844611 0.4845056 2.2914405 :EIG00011: 2.2915877 2.3086739 2.7796263 2.7798767 2.8239252 :EIG00016: 2.9698290 2.9701405 3.3875710 3.3876179 3.4106916 :EIG00021: 4.1896772 5.1657343 5.1661007 5.1777593 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3727 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3727 APW+lo :E1_0001: E( 1)= -3.2119 E(BOTTOM)= -3.261 E(TOP)= -3.163 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5528 E(BOTTOM)= 0.270 E(TOP)= 0.836 0 1 135 APW+lo :E0_0001: E( 0)= 0.3727 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1888918 -3.1883916 -3.1883897 -0.0245301 0.5345661 :EIG00006: 0.5346120 0.5390643 0.6613810 0.6614920 2.3274316 :EIG00011: 2.3276289 2.3431185 2.8376168 2.8379034 2.9047653 :EIG00016: 3.0354549 3.0356815 3.4497156 3.4497811 3.4734957 :EIG00021: 4.2495629 5.2384763 5.2386236 5.2515716 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.401825 -3.374144 1.00000000 :BAN00002: 2 -3.394502 -3.374093 1.00000000 :BAN00003: 3 -3.394185 -3.373890 1.00000000 :BAN00004: 4 -0.076661 0.316922 1.00000000 :BAN00005: 5 0.211494 0.395686 1.00000000 :BAN00006: 6 0.306360 0.556979 0.99984700 :BAN00007: 7 0.385832 0.557189 0.99952614 :BAN00008: 8 0.429087 0.577957 0.89435572 :BAN00009: 9 0.481231 1.224443 0.23617818 :BAN00010: 10 1.028186 2.296583 0.00000000 :BAN00011: 11 1.160652 2.307297 0.00000000 :BAN00012: 12 1.287247 2.362949 0.00000000 :BAN00013: 13 1.744655 3.314219 0.00000000 :BAN00014: 14 2.008363 3.314621 0.00000000 Energy to separate low and high energystates: -0.12666 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5536524505 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6251 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2064 3.1949 4.2014 0.0165 1.0651 2.1299 0.0000 0.8787 0.8146 0.8789 1.6292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.3857 0.0003 -3.3860 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2062 0.1824 0.2024 0.3229 4.2010 0.4057 0.0162 0.4002 :VZZ001: EFG INSIDE SPHERE 1 = 0.011448 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.129906 :SUM : SUM OF EIGENVALUES = -8.197645254 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.19 in Band of energy 0.56555 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.92832 in Band of energy 0.62121 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.93 in Band of energy 0.62121 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.218745 -3.188451 1.00000000 :BAN00002: 2 -3.210606 -3.188390 1.00000000 :BAN00003: 3 -3.210210 -3.188206 1.00000000 :BAN00004: 4 -0.027859 0.437175 1.00000000 :BAN00005: 5 0.340922 0.542728 1.00000000 :BAN00006: 6 0.435678 0.725469 0.86310358 :BAN00007: 7 0.536173 0.725663 0.00698938 :BAN00008: 8 0.586014 0.748749 0.00000000 :BAN00009: 9 0.656788 1.281956 0.00000000 :BAN00010: 10 1.131535 2.331695 0.00000000 :BAN00011: 11 1.256089 2.343876 0.00000000 :BAN00012: 12 1.355900 2.409209 0.00000000 Energy to separate low and high energystates: -0.07786 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5536524505 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3502 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2112 3.2147 1.9098 0.0114 1.0715 2.1432 0.0000 0.2814 0.4491 0.2814 0.8979 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2011 0.0005 -3.2015 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2110 0.2402 0.2232 0.4026 1.9094 0.4485 0.0111 0.4666 :VZZ001: EFG INSIDE SPHERE 1 = -0.000587 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.870093 :SUM : SUM OF EIGENVALUES = -8.410699380 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.37 in Band of energy 0.34101 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.38547 in Band of energy 0.30227 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.39 in Band of energy 0.30227 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.048412515 Ry :2S 001: 2S -59.041646930 Ry :2PP001: 2P* -50.831093123 Ry :2P 001: 2P -49.916936416 Ry :3S 001: 3S -5.853157259 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047412523 Ry :2S 001: 2S -58.946960694 Ry :2PP001: 2P* -50.759178528 Ry :2P 001: 2P -49.843133329 Ry :3S 001: 3S -5.662332864 Ry :CINT001 Core Integral Atom 1 Up 5.999393 Dn 5.999337 Total 11.998729 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.240173 0.000000 15215.063324 15222.303497 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -35.477 0.000 -259.325 -294.802 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.504763 DN = 0.519852 TOT = 1.024615 :NTO001: CHARGE SPHERE 1 UP = 13.624530 DN = 11.349573 TOT = 24.974103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.524122 DN = 0.459572 TOT = 0.983694 :OTO001: CHARGE SPHERE 1 UP = 13.703504 DN = 11.312802 TOT = 25.016306 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0508539 DN = 0.0364205 TOT = 0.0872744 :DIS : CHARGE DISTANCE ( 0.050854 for atom 1 spin 1) 0.174549 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.56837 RMS 1.116E-01 , 1.996E+01 % :CHARG: CLM CHARGE /ATOM 89.67573 RMS 1.225E+01 , 5.461E-01 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.47E-02 9.76E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.17E-02 1.00E+00 3 3.69E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.69E-02 1.08E-01 1.00E+00 4 3.91E-02 8.37E-01 8.51E-01 2.23E-01 2.50E-01 1.13E-01 3.13E-01 1.00E+00 5 4.38E-02 7.78E-01 7.31E-01 3.27E-01 2.50E-01 2.23E-01 5.10E-01 1.00E+00 6 5.05E-02 6.60E-01 6.52E-01 4.86E-01 9.60E-01 3.27E-01 5.74E-01 1.00E+00 7 6.71E-02 -1.00E+00 5.53E-01 -1.00E+01 1.00E+00 4.86E-01 5.56E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9586E+00 0.4070E+00 0.1110E+01 0.9882E+00 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : SLambda= 0.9848207 Max 0.9848207 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.238623E+00 0.000000E+00 5.486655E+00 5.618440E+00 1.075724E+01 0.000000E+00 2 1.054620E-01 0.000000E+00 2.699269E-02 3.811098E-01 5.052805E-01 0.000000E+00 3 5.648899E-05 0.000000E+00 1.329589E-04 3.547797E-04 3.555729E-04 0.000000E+00 4 2.073232E-05 0.000000E+00 5.568068E-07 8.090541E-05 1.512465E-04 0.000000E+00 5 4.437496E-07 0.000000E+00 1.939355E-08 9.642476E-06 1.110426E-05 0.000000E+00 6 -4.943654E-16 0.000000E+00 -1.073391E-16 4.511454E-06 4.706916E-06 0.000000E+00 :DLIM : Increased using Multisecant Shanno-Phua :INFO : Singular value 1.076E+01 Weight 1.000E+00 Projection 2.636E-01 :INFO : Singular value 5.053E-01 Weight 1.000E+00 Projection -2.246E-01 :INFO : Singular value 3.643E-04 Weight 2.959E-01 Projection -7.379E-01 :INFO : Singular value 1.533E-04 Weight 6.932E-02 Projection -1.769E+00 :INFO : Singular value 1.071E-05 Weight 3.633E-04 Projection 4.158E-03 :INFO : Singular value 4.698E-06 Weight 6.992E-05 Projection -3.904E-04 :RANK : ACTIVE 2.37/6 = 39.43 % :TRUST: Step 7.37E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.370E-01 Increment 7.276E-12 Iterations 90 DMIX 0.0948 :INFOA: Angle SubSpace to MSR1 1.23 :DIRM : MEMORY 6/8 RESCALE 7.74 RED 0.57 PRED 0.55 NEXT 0.41 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 3.654E-01 |PRATT|= 4.390E-01 ANGLE= 5.1 DEGREES :DIRQ : |MSR1|= 3.184E-01 |PRATT|= 4.897E-01 ANGLE= 22.1 DEGREES :DIRT : |MSR1|= 4.847E-01 |PRATT|= 6.576E-01 ANGLE= 17.3 DEGREES :MIX : MSE1 REGULARIZATION: 5.62E-04 GREED: 0.1017 LMStep 0.74 0.737 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.504317 DN = 0.496427 TOT = 1.000744 :CTO001: CHARGE SPHERE 1 UP = 13.657409 DN = 11.341847 TOT = 24.999256 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00789 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.31556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.32345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.18853925E-02 -3.062E-03 -3.513E-03 :PUP002: 0 -1 -1 1.82158091E-03 -8.198E-03 -9.912E-03 :PUP003: 1 -1 0 9.17658099E-04 -4.101E-03 -4.964E-03 :PUP004: 0 0 -2 -1.72497593E-03 -8.078E-04 -9.740E-04 :PUP005: 0 -2 0 -3.44759254E-03 -1.616E-03 -1.951E-03 :PUP006: 1 -1 -2 -3.28831266E-03 -9.693E-04 -1.154E-03 :PUP007: 1 -2 -1 -6.57997275E-03 -1.939E-03 -2.308E-03 :PUP008: 0 -2 -2 -7.00242125E-04 -1.220E-04 -1.312E-04 :PUP009: 2 -2 0 -3.53656995E-04 -6.093E-05 -6.391E-05 :PUP010: 0 -1 -3 2.18867548E-04 9.205E-05 1.352E-04 :PUP011: 0 -3 -1 2.22093259E-04 9.196E-05 1.334E-04 :PUP012: 1 -3 0 2.22743349E-04 9.187E-05 1.332E-04 :PDN001: 0 0 0 1.92106968E-02 1.742E-05 5.451E-04 :PDN002: 0 -1 -1 -2.03382706E-03 -4.757E-03 -5.983E-03 :PDN003: 1 -1 0 -9.95542482E-04 -2.380E-03 -3.005E-03 :PDN004: 0 0 -2 -1.46754167E-03 -5.335E-04 -6.649E-04 :PDN005: 0 -2 0 -2.94206637E-03 -1.067E-03 -1.328E-03 :PDN006: 1 -1 -2 -1.48283980E-03 -4.355E-04 -4.915E-04 :PDN007: 1 -2 -1 -2.96148829E-03 -8.711E-04 -9.857E-04 :PDN008: 0 -2 -2 -1.83729500E-04 -4.517E-06 1.078E-05 :PDN009: 2 -2 0 -9.16452284E-05 -2.009E-06 5.461E-06 :PDN010: 0 -1 -3 -2.18218821E-04 -4.070E-06 -9.100E-06 :PDN011: 0 -3 -1 -2.17139619E-04 -4.237E-06 -9.746E-06 :PDN012: 1 -3 0 -2.16287788E-04 -4.215E-06 -1.014E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14473011 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE009: 9. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53267E+00 :EFG001: EFG = -0.01200 *10**21 V / m**2 V20 TOT/SRF= -0.01039 -0.00022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00600 0.00000 0.00000 0.00600 0.00000 0.00000 0.00000 0.00600 0.00000 0.00000 0.00600 0.00000 0.00000 0.00000 -0.01200 0.00000 0.00000 -0.01200 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = -0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3344190E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2636402E-03 :DEN : DENSITY INTEGRAL = -1069.30492241 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22223 -0.22223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44378 -0.44378 :VZERO:v0,v0c,v0x -0.99856 -0.22223 -0.77634 v5,v5c,v5x -0.99856 -0.22223 -0.77634 :VZERY:v0,v0c,v0x -1.20037 -0.44378 -0.75659 v5,v5c,v5x -1.20037 -0.44378 -0.75659 :VZERX:v0,v0c,v0x -0.79610 0.00000 -0.79610 v5,v5c,v5x -0.79610 0.00000 -0.79610 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3558 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3558 APW+lo :E1_0001: E( 1)= -3.4184 E(BOTTOM)= -3.464 E(TOP)= -3.373 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3731 E(BOTTOM)= 0.117 E(TOP)= 0.629 0 1 126 APW+lo :E0_0001: E( 0)= 0.3558 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3974753 -3.3970269 -3.3970194 -0.0782580 0.3661910 :EIG00006: 0.3661974 0.3701603 0.4627304 0.4627625 2.2883219 :EIG00011: 2.2883905 2.3056831 2.7739411 2.7739611 2.8155161 :EIG00016: 2.9638668 2.9638673 3.3816557 3.3816789 3.4046972 :EIG00021: 4.1842427 5.1597771 5.1598468 5.1715572 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3558 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3558 APW+lo :E1_0001: E( 1)= -3.2335 E(BOTTOM)= -3.282 E(TOP)= -3.185 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.5317 E(BOTTOM)= 0.249 E(TOP)= 0.814 0 1 131 APW+lo :E0_0001: E( 0)= 0.3558 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2105642 -3.2100660 -3.2100614 -0.0438984 0.5127627 :EIG00006: 0.5127795 0.5172361 0.6414912 0.6415032 2.3082055 :EIG00011: 2.3082421 2.3238233 2.8187353 2.8187644 2.8853212 :EIG00016: 3.0163504 3.0163684 3.4292620 3.4292747 3.4531222 :EIG00021: 4.2298890 5.2186758 5.2186994 5.2316977 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.424449 -3.397070 1.00000000 :BAN00002: 2 -3.417217 -3.397027 1.00000000 :BAN00003: 3 -3.416915 -3.396818 1.00000000 :BAN00004: 4 -0.081562 0.302048 1.00000000 :BAN00005: 5 0.195448 0.377753 1.00000000 :BAN00006: 6 0.291164 0.536611 0.99985759 :BAN00007: 7 0.367541 0.536824 0.99955245 :BAN00008: 8 0.408690 0.557388 0.89359667 :BAN00009: 9 0.459670 1.218414 0.23313125 :BAN00010: 10 1.017239 2.293484 0.00000000 :BAN00011: 11 1.150602 2.303969 0.00000000 :BAN00012: 12 1.279636 2.359905 0.00000000 :BAN00013: 13 1.734541 3.311417 0.00000000 :BAN00014: 14 1.999689 3.311516 0.00000000 Energy to separate low and high energystates: -0.13156 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5335441448 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6338 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2040 3.1870 4.2209 0.0160 1.0623 2.1247 0.0000 0.8825 0.8187 0.8826 1.6373 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4085 0.0001 -3.4091 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2037 0.1733 0.1947 0.3086 4.2204 0.3869 0.0159 0.3821 :VZZ001: EFG INSIDE SPHERE 1 = 0.006713 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.126138 :SUM : SUM OF EIGENVALUES = -8.356063568 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.15 in Band of energy 0.54506 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.90181 in Band of energy 0.60235 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.90 in Band of energy 0.60235 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.240372 -3.210120 1.00000000 :BAN00002: 2 -3.232250 -3.210066 1.00000000 :BAN00003: 3 -3.231860 -3.209878 1.00000000 :BAN00004: 4 -0.047226 0.416219 1.00000000 :BAN00005: 5 0.321392 0.520988 1.00000000 :BAN00006: 6 0.414487 0.703297 0.86574593 :BAN00007: 7 0.514378 0.703519 0.00812587 :BAN00008: 8 0.564140 0.726516 0.00000000 :BAN00009: 9 0.636699 1.262170 0.00000000 :BAN00010: 10 1.111118 2.312247 0.00000000 :BAN00011: 11 1.235560 2.324598 0.00000000 :BAN00012: 12 1.336145 2.389704 0.00000000 Energy to separate low and high energystates: -0.09723 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5335441448 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3550 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2109 3.2141 1.9152 0.0114 1.0714 2.1427 0.0000 0.2799 0.4519 0.2800 0.9035 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9914 -3.2227 0.0005 -3.2231 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2108 0.2205 0.2225 0.3825 1.9147 0.4279 0.0110 0.4460 :VZZ001: EFG INSIDE SPHERE 1 = 0.000605 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.873871 :SUM : SUM OF EIGENVALUES = -8.532622484 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.37 in Band of energy 0.32139 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.37469 in Band of energy 0.28207 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.37 in Band of energy 0.28207 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.064189423 Ry :2S 001: 2S -59.063529852 Ry :2PP001: 2P* -50.852019520 Ry :2P 001: 2P -49.937940259 Ry :3S 001: 3S -5.876673836 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.063491552 Ry :2S 001: 2S -58.967223349 Ry :2PP001: 2P* -50.778929016 Ry :2P 001: 2P -49.862925024 Ry :3S 001: 3S -5.684186430 Ry :CINT001 Core Integral Atom 1 Up 5.999400 Dn 5.999338 Total 11.998737 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.193244 0.000000 15215.036682 15222.229926 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -52.774 0.000 -254.227 -307.001 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492263 DN = 0.518816 TOT = 1.011079 :NTO001: CHARGE SPHERE 1 UP = 13.633267 DN = 11.354390 TOT = 24.987657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99874 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.504317 DN = 0.496427 TOT = 1.000744 :OTO001: CHARGE SPHERE 1 UP = 13.657409 DN = 11.341847 TOT = 24.999256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0268856 DN = 0.0560481 TOT = 0.0829337 :DIS : CHARGE DISTANCE ( 0.056048 for atom 1 spin 2) 0.165867 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52354 RMS 2.358E-02 , 4.500E+00 % :CHARG: CLM CHARGE /ATOM 89.68103 RMS 6.009E+00 , 2.680E-01 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.47E-02 9.76E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.17E-02 1.00E+00 3 3.69E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.69E-02 1.08E-01 1.00E+00 4 3.91E-02 8.37E-01 8.51E-01 2.23E-01 2.50E-01 1.13E-01 3.13E-01 1.00E+00 5 4.38E-02 7.78E-01 7.31E-01 3.27E-01 2.50E-01 2.23E-01 5.10E-01 1.00E+00 6 5.05E-02 6.60E-01 6.52E-01 4.86E-01 9.60E-01 3.27E-01 5.74E-01 1.00E+00 7 6.71E-02 5.72E-01 5.53E-01 7.37E-01 9.85E-01 4.86E-01 5.56E-01 1.00E+00 8 1.02E-01 -1.00E+00 4.08E-01 -1.00E+01 1.00E+00 7.37E-01 4.85E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9963E+00 0.3761E+00 0.1161E+01 0.1010E+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : SLambda= 0.9208033 Max 0.9208033 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.581814E+00 0.000000E+00 6.931579E+00 6.792155E+00 1.284522E+01 0.000000E+00 2 5.332563E-02 0.000000E+00 1.400599E-02 2.062230E-01 2.628644E-01 0.000000E+00 3 1.782418E-03 0.000000E+00 2.178569E-03 1.448146E-03 3.042811E-03 0.000000E+00 4 1.327598E-05 0.000000E+00 1.362107E-06 1.635594E-04 1.724990E-04 0.000000E+00 5 2.465258E-07 0.000000E+00 7.861532E-08 7.248186E-06 7.445434E-06 0.000000E+00 6 -3.133833E-16 0.000000E+00 4.323887E-09 2.934364E-06 3.087368E-06 0.000000E+00 7 9.247531E-08 0.000000E+00 1.977619E-17 2.536304E-07 2.643640E-07 0.000000E+00 :INFO : Singular value 1.285E+01 Weight 1.000E+00 Projection 6.433E-02 :INFO : Singular value 2.629E-01 Weight 1.000E+00 Projection -1.449E-01 :INFO : Singular value 3.058E-03 Weight 9.530E-01 Projection 4.933E+00 :INFO : Singular value 1.719E-04 Weight 6.022E-02 Projection 7.396E-02 :INFO : Singular value 7.442E-06 Weight 1.200E-04 Projection 7.809E-05 :INFO : Singular value 3.143E-06 Weight 2.141E-05 Projection 1.327E-04 :INFO : Singular value 2.593E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.01/7 = 43.05 % :TRUST: Step 1.61E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 7/8 RESCALE 8.42 RED 0.38 PRED 0.41 NEXT 0.13 :DIRP : |MSR1|= 1.132E-01 |PRATT|= 9.913E-02 ANGLE= 6.6 DEGREES :DIRQ : |MSR1|= 2.840E-01 |PRATT|= 2.404E-01 ANGLE= 7.1 DEGREES :DIRT : |MSR1|= 3.057E-01 |PRATT|= 2.600E-01 ANGLE= 7.0 DEGREES :MIX : MSD1 REGULARIZATION: 6.79E-04 GREED: 0.1477 Newton 1.00 1.176 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492052 DN = 0.527074 TOT = 1.019126 :CTO001: CHARGE SPHERE 1 UP = 13.625440 DN = 11.355434 TOT = 24.980874 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03502 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.27001 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.23498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.09750585E-02 -9.103E-04 -8.532E-04 :PUP002: 0 -1 -1 2.52572778E-04 -1.569E-03 -1.483E-03 :PUP003: 1 -1 0 1.19313914E-04 -7.983E-04 -7.517E-04 :PUP004: 0 0 -2 -1.87702260E-03 -1.520E-04 -1.444E-04 :PUP005: 0 -2 0 -3.75575223E-03 -3.082E-04 -2.922E-04 :PUP006: 1 -1 -2 -3.46937224E-03 -1.811E-04 -1.726E-04 :PUP007: 1 -2 -1 -6.94069856E-03 -3.607E-04 -3.440E-04 :PUP008: 0 -2 -2 -7.19106527E-04 -1.886E-05 -1.976E-05 :PUP009: 2 -2 0 -3.59549606E-04 -5.893E-06 -7.073E-06 :PUP010: 0 -1 -3 2.58917015E-04 4.005E-05 3.301E-05 :PUP011: 0 -3 -1 2.58717890E-04 3.662E-05 3.033E-05 :PUP012: 1 -3 0 2.58482472E-04 3.574E-05 2.961E-05 :PDN001: 0 0 0 1.99356140E-02 7.249E-04 5.015E-04 :PDN002: 0 -1 -1 -3.41181411E-03 -1.378E-03 -1.195E-03 :PDN003: 1 -1 0 -1.71081669E-03 -7.153E-04 -6.184E-04 :PDN004: 0 0 -2 -1.63746383E-03 -1.699E-04 -1.470E-04 :PDN005: 0 -2 0 -3.27549402E-03 -3.334E-04 -2.884E-04 :PDN006: 1 -1 -2 -1.52051029E-03 -3.767E-05 -4.802E-05 :PDN007: 1 -2 -1 -3.04256450E-03 -8.108E-05 -1.007E-04 :PDN008: 0 -2 -2 -1.51979489E-04 3.175E-05 2.275E-05 :PDN009: 2 -2 0 -7.56064925E-05 1.604E-05 1.138E-05 :PDN010: 0 -1 -3 -2.36016495E-04 -1.780E-05 -1.168E-05 :PDN011: 0 -3 -1 -2.36312508E-04 -1.917E-05 -1.271E-05 :PDN012: 1 -3 0 -2.36217958E-04 -1.993E-05 -1.334E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14558201 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE010: 10. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53769E+00 :EFG001: EFG = 0.01355 *10**21 V / m**2 V20 TOT/SRF= 0.01173 0.00014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00677 0.00000 0.00000 -0.00677 0.00000 0.00000 0.00000 -0.00677 0.00000 0.00000 -0.00677 0.00000 0.00000 0.00000 0.01355 0.00000 0.00000 0.01355 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3440165E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2651024E-03 :DEN : DENSITY INTEGRAL = -1069.48957216 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22248 -0.22248 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44505 -0.44505 :VZERO:v0,v0c,v0x -0.98828 -0.22248 -0.76580 v5,v5c,v5x -0.98828 -0.22248 -0.76580 :VZERY:v0,v0c,v0x -1.18830 -0.44505 -0.74325 v5,v5c,v5x -1.18830 -0.44505 -0.74325 :VZERX:v0,v0c,v0x -0.78834 0.00000 -0.78834 v5,v5c,v5x -0.78834 0.00000 -0.78834 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3360 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3360 APW+lo :E1_0001: E( 1)= -3.4079 E(BOTTOM)= -3.453 E(TOP)= -3.362 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3827 E(BOTTOM)= 0.126 E(TOP)= 0.640 0 1 125 APW+lo :E0_0001: E( 0)= 0.3360 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3868342 -3.3863951 -3.3863614 -0.0707729 0.3763845 :EIG00006: 0.3764075 0.3803818 0.4715259 0.4715720 2.2964075 :EIG00011: 2.2964207 2.3136528 2.7822727 2.7823007 2.8231648 :EIG00016: 2.9723276 2.9723535 3.3904650 3.3904661 3.4134202 :EIG00021: 4.1936173 5.1694173 5.1694219 5.1812589 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3360 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3360 APW+lo :E1_0001: E( 1)= -3.2266 E(BOTTOM)= -3.276 E(TOP)= -3.178 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.5382 E(BOTTOM)= 0.255 E(TOP)= 0.821 0 1 132 APW+lo :E0_0001: E( 0)= 0.3360 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2035874 -3.2030983 -3.2030692 -0.0432670 0.5182335 :EIG00006: 0.5182470 0.5227260 0.6491569 0.6492093 2.3074331 :EIG00011: 2.3074470 2.3229833 2.8198806 2.8199156 2.8896476 :EIG00016: 3.0189719 3.0190052 3.4298524 3.4298534 3.4539609 :EIG00021: 4.2319721 5.2237633 5.2237670 5.2368973 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.413917 -3.386416 1.00000000 :BAN00002: 2 -3.406637 -3.386362 1.00000000 :BAN00003: 3 -3.406326 -3.386158 1.00000000 :BAN00004: 4 -0.074078 0.311618 1.00000000 :BAN00005: 5 0.203580 0.387930 1.00000000 :BAN00006: 6 0.300039 0.547730 0.99971979 :BAN00007: 7 0.377743 0.547944 0.99919818 :BAN00008: 8 0.417327 0.568640 0.87877177 :BAN00009: 9 0.468562 1.225807 0.23150780 :BAN00010: 10 1.026405 2.301465 0.00000000 :BAN00011: 11 1.160154 2.312006 0.00000000 :BAN00012: 12 1.286118 2.367902 0.00000000 :BAN00013: 13 1.744491 3.319605 0.00000000 :BAN00014: 14 2.006701 3.319605 0.00000000 Energy to separate low and high energystates: -0.12408 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5427519601 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6155 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2047 3.1881 4.2005 0.0161 1.0626 2.1255 0.0000 0.8825 0.8118 0.8827 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.3979 0.0001 -3.3985 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2045 0.1817 0.1957 0.3177 4.1999 0.3958 0.0159 0.3914 :VZZ001: EFG INSIDE SPHERE 1 = 0.005800 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.109197 :SUM : SUM OF EIGENVALUES = -8.285702902 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55448 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73738 in Band of energy 0.60736 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60736 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.233501 -3.203131 1.00000000 :BAN00002: 2 -3.225326 -3.203070 1.00000000 :BAN00003: 3 -3.224928 -3.202886 1.00000000 :BAN00004: 4 -0.046595 0.420012 1.00000000 :BAN00005: 5 0.326292 0.526237 1.00000000 :BAN00006: 6 0.418651 0.709483 0.88001481 :BAN00007: 7 0.519870 0.709724 0.01078751 :BAN00008: 8 0.569788 0.732809 0.00000000 :BAN00009: 9 0.644275 1.263396 0.00000000 :BAN00010: 10 1.114478 2.311402 0.00000000 :BAN00011: 11 1.238172 2.323858 0.00000000 :BAN00012: 12 1.339092 2.389976 0.00000000 Energy to separate low and high energystates: -0.09660 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5427519601 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3650 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2117 3.2192 1.9193 0.0115 1.0729 2.1463 0.0000 0.2773 0.4550 0.2773 0.9099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2158 0.0005 -3.2162 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2116 0.2226 0.2278 0.3876 1.9185 0.4331 0.0114 0.4518 :VZZ001: EFG INSIDE SPHERE 1 = -0.005401 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.890803 :SUM : SUM OF EIGENVALUES = -8.491417069 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.32632 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41302 in Band of energy 0.32632 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.32632 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.069510983 Ry :2S 001: 2S -59.052509351 Ry :2PP001: 2P* -50.843069229 Ry :2P 001: 2P -49.928814846 Ry :3S 001: 3S -5.865452598 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.069124165 Ry :2S 001: 2S -58.959438017 Ry :2PP001: 2P* -50.772538278 Ry :2P 001: 2P -49.856415248 Ry :3S 001: 3S -5.676960418 Ry :CINT001 Core Integral Atom 1 Up 5.999397 Dn 5.999335 Total 11.998732 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.223443 0.000000 15215.180745 15222.404188 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.962 0.000 -258.568 -306.530 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493831 DN = 0.525949 TOT = 1.019780 :NTO001: CHARGE SPHERE 1 UP = 13.614757 DN = 11.364185 TOT = 24.978942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492052 DN = 0.527074 TOT = 1.019126 :OTO001: CHARGE SPHERE 1 UP = 13.625440 DN = 11.355434 TOT = 24.980874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0250779 DN = 0.0101825 TOT = 0.0352603 :DIS : CHARGE DISTANCE ( 0.025078 for atom 1 spin 1) 0.070521 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52120 RMS 2.533E-03 , 4.768E-01 % :CHARG: CLM CHARGE /ATOM 89.67307 RMS 1.618E+00 , 7.221E-02 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.47E-02 9.76E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.17E-02 1.00E+00 3 3.69E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.69E-02 1.08E-01 1.00E+00 4 3.91E-02 8.37E-01 8.51E-01 2.23E-01 2.50E-01 1.13E-01 3.13E-01 1.00E+00 5 4.38E-02 7.78E-01 7.31E-01 3.27E-01 2.50E-01 2.23E-01 5.10E-01 1.00E+00 6 5.05E-02 6.60E-01 6.52E-01 4.86E-01 9.60E-01 3.27E-01 5.74E-01 1.00E+00 7 6.71E-02 5.72E-01 5.53E-01 7.37E-01 9.85E-01 4.86E-01 5.56E-01 1.00E+00 8 1.02E-01 3.80E-01 4.08E-01 1.61E+00 9.21E-01 7.37E-01 4.85E-01 1.00E+00 9 1.48E-01 -1.00E+00 1.33E-01 -1.00E+01 1.00E+00 1.18E+00 3.06E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1054E+01 0.3748E+00 0.1155E+01 0.1067E+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : SLambda= 1.0157182 Max 1.0157182 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.613951E+00 0.000000E+00 8.254828E+00 7.251482E+00 1.497388E+01 0.000000E+00 2 4.722612E-01 0.000000E+00 6.278637E-01 6.566752E-01 1.129214E+00 0.000000E+00 3 3.872731E-02 0.000000E+00 9.179179E-03 9.171532E-02 1.494328E-01 0.000000E+00 4 9.453106E-06 0.000000E+00 1.501088E-06 1.172838E-04 1.222502E-04 0.000000E+00 5 7.208747E-16 0.000000E+00 2.194250E-07 6.289516E-06 6.734793E-06 0.000000E+00 6 6.551219E-08 0.000000E+00 4.834878E-08 2.426316E-06 2.709795E-06 0.000000E+00 7 2.116290E-07 0.000000E+00 2.826155E-09 1.126514E-06 1.350995E-06 0.000000E+00 8 4.087843E-07 0.000000E+00 3.150889E-16 1.697185E-07 1.891446E-07 0.000000E+00 :INFO : Singular value 1.498E+01 Weight 1.000E+00 Projection 3.592E-03 :INFO : Singular value 1.132E+00 Weight 1.000E+00 Projection -2.600E-04 :INFO : Singular value 1.491E-01 Weight 1.000E+00 Projection 1.549E-01 :INFO : Singular value 1.225E-04 Weight 2.776E-02 Projection 8.281E-02 :INFO : Singular value 6.750E-06 Weight 8.664E-05 Projection 1.543E-05 :INFO : Singular value 2.830E-06 Weight 1.523E-05 Projection -1.508E-04 :INFO : Singular value 1.311E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.858E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.03/8 = 37.85 % :TRUST: Step 2.41E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 9.63 RED 0.25 PRED 0.13 NEXT 0.64 :DIRP : |MSR1|= 5.835E-03 |PRATT|= 1.196E-02 ANGLE= 46.2 DEGREES :DIRQ : |MSR1|= 2.590E-02 |PRATT|= 6.476E-02 ANGLE= 28.1 DEGREES :DIRT : |MSR1|= 2.655E-02 |PRATT|= 6.585E-02 ANGLE= 29.1 DEGREES :MIX : MSE1 REGULARIZATION: 7.25E-04 GREED: 0.2180 Newton 1.00 0.403 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492680 DN = 0.528159 TOT = 1.020840 :CTO001: CHARGE SPHERE 1 UP = 13.621472 DN = 11.357689 TOT = 24.979160 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03548 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.26378 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.22830 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10207650E-02 4.571E-05 1.291E-04 :PUP002: 0 -1 -1 3.23819013E-04 7.125E-05 1.025E-04 :PUP003: 1 -1 0 1.55690493E-04 3.638E-05 5.696E-05 :PUP004: 0 0 -2 -1.87248484E-03 4.538E-06 -1.125E-06 :PUP005: 0 -2 0 -3.74668124E-03 9.071E-06 -1.405E-06 :PUP006: 1 -1 -2 -3.46208012E-03 7.292E-06 3.485E-06 :PUP007: 1 -2 -1 -6.92578438E-03 1.491E-05 8.154E-06 :PUP008: 0 -2 -2 -7.16089578E-04 3.017E-06 6.217E-06 :PUP009: 2 -2 0 -3.57905567E-04 1.644E-06 2.967E-06 :PUP010: 0 -1 -3 2.60999208E-04 2.082E-06 3.942E-06 :PUP011: 0 -3 -1 2.60710340E-04 1.992E-06 4.267E-06 :PUP012: 1 -3 0 2.60477975E-04 1.996E-06 4.420E-06 :PDN001: 0 0 0 1.99740348E-02 3.842E-05 -2.197E-05 :PDN002: 0 -1 -1 -3.41027313E-03 1.541E-06 -5.209E-06 :PDN003: 1 -1 0 -1.70989202E-03 9.247E-07 3.521E-06 :PDN004: 0 0 -2 -1.63795312E-03 -4.893E-07 -3.011E-06 :PDN005: 0 -2 0 -3.27579230E-03 -2.983E-07 -4.459E-06 :PDN006: 1 -1 -2 -1.51168084E-03 8.829E-06 1.414E-05 :PDN007: 1 -2 -1 -3.02491786E-03 1.765E-05 2.940E-05 :PDN008: 0 -2 -2 -1.48284755E-04 3.695E-06 8.404E-06 :PDN009: 2 -2 0 -7.38670657E-05 1.739E-06 3.795E-06 :PDN010: 0 -1 -3 -2.37237587E-04 -1.221E-06 -2.086E-06 :PDN011: 0 -3 -1 -2.37517497E-04 -1.205E-06 -1.785E-06 :PDN012: 1 -3 0 -2.37487126E-04 -1.269E-06 -1.890E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14575536 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE011: 11. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53860E+00 :EFG001: EFG = 0.01200 *10**21 V / m**2 V20 TOT/SRF= 0.01040 0.00013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00600 0.00000 0.00000 -0.00600 0.00000 0.00000 0.00000 -0.00600 0.00000 0.00000 -0.00600 0.00000 0.00000 0.00000 0.01200 0.00000 0.00000 0.01200 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3448981E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2651965E-03 :DEN : DENSITY INTEGRAL = -1069.41260332 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22289 -0.22289 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44583 -0.44583 :VZERO:v0,v0c,v0x -0.98935 -0.22289 -0.76645 v5,v5c,v5x -0.98935 -0.22289 -0.76645 :VZERY:v0,v0c,v0x -1.18984 -0.44583 -0.74401 v5,v5c,v5x -1.18984 -0.44583 -0.74401 :VZERX:v0,v0c,v0x -0.78888 0.00000 -0.78888 v5,v5c,v5x -0.78888 0.00000 -0.78888 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3420 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3420 APW+lo :E1_0001: E( 1)= -3.4099 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3811 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3420 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889502 -3.3885091 -3.3884825 -0.0704910 0.3748883 :EIG00006: 0.3749057 0.3788749 0.4697416 0.4697799 2.2968793 :EIG00011: 2.2968917 2.3141500 2.7823247 2.7823515 2.8228126 :EIG00016: 2.9723191 2.9723442 3.3903631 3.3903631 3.4133095 :EIG00021: 4.1934206 5.1687948 5.1687971 5.1805978 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3420 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3420 APW+lo :E1_0001: E( 1)= -3.2294 E(BOTTOM)= -3.278 E(TOP)= -3.180 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.5362 E(BOTTOM)= 0.254 E(TOP)= 0.819 0 1 129 APW+lo :E0_0001: E( 0)= 0.3420 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2064297 -3.2059400 -3.2059153 -0.0429667 0.5162113 :EIG00006: 0.5162226 0.5206904 0.6470310 0.6470763 2.3078959 :EIG00011: 2.3079086 2.3234894 2.8199559 2.8199885 2.8893056 :EIG00016: 3.0188182 3.0188491 3.4294716 3.4294728 3.4536002 :EIG00021: 4.2317452 5.2232059 5.2232082 5.2363002 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415985 -3.388537 1.00000000 :BAN00002: 2 -3.408725 -3.388483 1.00000000 :BAN00003: 3 -3.408416 -3.388279 1.00000000 :BAN00004: 4 -0.073796 0.310570 1.00000000 :BAN00005: 5 0.202529 0.386475 1.00000000 :BAN00006: 6 0.299435 0.545914 0.99973072 :BAN00007: 7 0.376243 0.546127 0.99922451 :BAN00008: 8 0.415720 0.566774 0.87947874 :BAN00009: 9 0.466783 1.225899 0.23119776 :BAN00010: 10 1.025838 2.301953 0.00000000 :BAN00011: 11 1.159672 2.312459 0.00000000 :BAN00012: 12 1.286070 2.368389 0.00000000 :BAN00013: 13 1.743988 3.320052 0.00000000 :BAN00014: 14 2.006491 3.320052 0.00000000 Energy to separate low and high energystates: -0.12380 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5410767349 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6176 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2043 3.1873 4.2041 0.0159 1.0623 2.1249 0.0000 0.8830 0.8126 0.8830 1.6254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2041 0.1814 0.1948 0.3167 4.2035 0.3944 0.0159 0.3900 :VZZ001: EFG INSIDE SPHERE 1 = 0.006603 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.109632 :SUM : SUM OF EIGENVALUES = -8.298376008 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55265 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73564 in Band of energy 0.60600 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60600 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.236271 -3.205976 1.00000000 :BAN00002: 2 -3.228122 -3.205916 1.00000000 :BAN00003: 3 -3.227726 -3.205731 1.00000000 :BAN00004: 4 -0.046294 0.418757 1.00000000 :BAN00005: 5 0.325212 0.524294 1.00000000 :BAN00006: 6 0.417382 0.706957 0.87928332 :BAN00007: 7 0.517841 0.707197 0.01108494 :BAN00008: 8 0.567646 0.730211 0.00000000 :BAN00009: 9 0.642149 1.263470 0.00000000 :BAN00010: 10 1.113345 2.311892 0.00000000 :BAN00011: 11 1.237153 2.324297 0.00000000 :BAN00012: 12 1.339104 2.390233 0.00000000 Energy to separate low and high energystates: -0.09629 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5410767349 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3663 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2180 1.9224 0.0115 1.0726 2.1453 0.0000 0.2779 0.4555 0.2777 0.9111 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2186 0.0005 -3.2190 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2111 0.2223 0.2265 0.3865 1.9219 0.4317 0.0113 0.4503 :VZZ001: EFG INSIDE SPHERE 1 = -0.004669 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.890368 :SUM : SUM OF EIGENVALUES = -8.503351633 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32524 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.40160 in Band of energy 0.32524 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32524 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.074101650 Ry :2S 001: 2S -59.056981401 Ry :2PP001: 2P* -50.847623124 Ry :2P 001: 2P -49.933361234 Ry :3S 001: 3S -5.867685772 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.073734943 Ry :2S 001: 2S -58.964412446 Ry :2PP001: 2P* -50.777481340 Ry :2P 001: 2P -49.861360344 Ry :3S 001: 3S -5.679976000 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.209546 0.000000 15215.223495 15222.433041 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.930 0.000 -258.684 -306.614 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492195 DN = 0.523981 TOT = 1.016177 :NTO001: CHARGE SPHERE 1 UP = 13.616827 DN = 11.365720 TOT = 24.982548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492680 DN = 0.528159 TOT = 1.020840 :OTO001: CHARGE SPHERE 1 UP = 13.621472 DN = 11.357689 TOT = 24.979160 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0110683 DN = 0.0112533 TOT = 0.0223217 :DIS : CHARGE DISTANCE ( 0.011253 for atom 1 spin 2) 0.044643 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52224 RMS 2.344E-03 , 4.397E-01 % :CHARG: CLM CHARGE /ATOM 89.67092 RMS 8.601E-01 , 3.840E-02 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 2 1.47E-02 9.76E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.17E-02 1.00E+00 3 3.69E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.69E-02 1.08E-01 1.00E+00 4 3.91E-02 8.37E-01 8.51E-01 2.23E-01 2.50E-01 1.13E-01 3.13E-01 1.00E+00 5 4.38E-02 7.78E-01 7.31E-01 3.27E-01 2.50E-01 2.23E-01 5.10E-01 1.00E+00 6 5.05E-02 6.60E-01 6.52E-01 4.86E-01 9.60E-01 3.27E-01 5.74E-01 1.00E+00 7 6.71E-02 5.72E-01 5.53E-01 7.37E-01 9.85E-01 4.86E-01 5.56E-01 1.00E+00 8 1.02E-01 3.80E-01 4.08E-01 1.61E+00 9.21E-01 7.37E-01 4.85E-01 1.00E+00 9 1.48E-01 2.48E-01 1.33E-01 2.41E+00 1.02E+00 1.18E+00 3.06E-01 1.00E+00 10 2.18E-01 -1.00E+00 6.42E-01 -1.00E+01 1.00E+00 4.03E-01 2.66E-02 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1028E+01 0.5383E+00 0.1578E+01 0.1068E+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : SLambda= 1.0632402 Max 1.0632402 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.779545E+00 0.000000E+00 7.348469E+00 6.448326E+00 1.364641E+01 0.000000E+00 2 7.958276E-01 0.000000E+00 9.868179E-01 1.043062E+00 1.732795E+00 0.000000E+00 3 2.747658E-01 0.000000E+00 1.110196E-01 5.051458E-01 9.633886E-01 0.000000E+00 4 2.582972E-03 0.000000E+00 1.716612E-03 3.440820E-03 6.708178E-03 0.000000E+00 5 1.841512E-06 0.000000E+00 2.174245E-07 2.220333E-05 2.606204E-05 0.000000E+00 6 1.714010E-08 0.000000E+00 5.839673E-08 2.047734E-06 1.480450E-07 0.000000E+00 7 1.675636E-07 6.021211E-08 1.963230E-08 1.312331E-06 2.203641E-06 0.000000E+00 8 1.675636E-07 -6.021211E-08 1.011641E-09 1.292033E-07 1.601495E-06 0.000000E+00 :INFO : Singular value 1.365E+01 Weight 1.000E+00 Projection 1.099E-03 :INFO : Singular value 1.760E+00 Weight 1.000E+00 Projection 1.822E-02 :INFO : Singular value 9.485E-01 Weight 1.000E+00 Projection 1.016E-02 :INFO : Singular value 6.713E-03 Weight 9.909E-01 Projection 5.382E-01 :INFO : Singular value 2.604E-05 Weight 1.629E-03 Projection 2.021E-03 :INFO : Singular value 2.246E-06 Weight 1.213E-05 Projection 3.529E-05 :INFO : Singular value 1.589E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.464E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.99/8 = 49.91 % :TRUST: Step 1.94E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 11.11 RED 0.55 PRED 0.64 NEXT 0.28 :DIRP : |MSR1|= 1.052E-02 |PRATT|= 1.276E-02 ANGLE= 5.4 DEGREES :DIRQ : |MSR1|= 4.299E-02 |PRATT|= 3.443E-02 ANGLE= 15.8 DEGREES :DIRT : |MSR1|= 4.425E-02 |PRATT|= 3.672E-02 ANGLE= 16.6 DEGREES :MIX : MSE1 REGULARIZATION: 6.45E-04 GREED: 0.3000 Newton 1.00 1.205 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492897 DN = 0.525408 TOT = 1.018305 :CTO001: CHARGE SPHERE 1 UP = 13.615020 DN = 11.366676 TOT = 24.981695 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03251 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24834 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10493634E-02 2.860E-05 2.982E-05 :PUP002: 0 -1 -1 3.67525863E-04 4.371E-05 5.942E-05 :PUP003: 1 -1 0 1.82384668E-04 2.669E-05 3.462E-05 :PUP004: 0 0 -2 -1.87719276E-03 -4.708E-06 -2.766E-06 :PUP005: 0 -2 0 -3.75540108E-03 -8.720E-06 -4.727E-06 :PUP006: 1 -1 -2 -3.46503597E-03 -2.956E-06 -1.726E-06 :PUP007: 1 -2 -1 -6.93084030E-03 -5.056E-06 -2.637E-06 :PUP008: 0 -2 -2 -7.13427340E-04 2.662E-06 1.851E-06 :PUP009: 2 -2 0 -3.56781228E-04 1.124E-06 6.469E-07 :PUP010: 0 -1 -3 2.62430889E-04 1.432E-06 -1.875E-07 :PUP011: 0 -3 -1 2.62489967E-04 1.780E-06 2.294E-07 :PUP012: 1 -3 0 2.62416755E-04 1.939E-06 3.915E-07 :PDN001: 0 0 0 1.98743378E-02 -9.970E-05 -1.213E-04 :PDN002: 0 -1 -1 -3.40239119E-03 7.882E-06 2.965E-05 :PDN003: 1 -1 0 -1.70072408E-03 9.168E-06 2.067E-05 :PDN004: 0 0 -2 -1.64180013E-03 -3.847E-06 -6.548E-07 :PDN005: 0 -2 0 -3.28252723E-03 -6.735E-06 -5.572E-07 :PDN006: 1 -1 -2 -1.50639258E-03 5.288E-06 3.886E-06 :PDN007: 1 -2 -1 -3.01341516E-03 1.150E-05 8.883E-06 :PDN008: 0 -2 -2 -1.42870967E-04 5.414E-06 3.912E-06 :PDN009: 2 -2 0 -7.14942566E-05 2.373E-06 1.670E-06 :PDN010: 0 -1 -3 -2.39042452E-04 -1.805E-06 -9.889E-07 :PDN011: 0 -3 -1 -2.39028519E-04 -1.511E-06 -6.987E-07 :PDN012: 1 -3 0 -2.39044957E-04 -1.558E-06 -7.272E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577079 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE012: 12. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53758E+00 :EFG001: EFG = 0.00299 *10**21 V / m**2 V20 TOT/SRF= 0.00259 0.00001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00150 0.00000 0.00000 -0.00150 0.00000 0.00000 0.00000 -0.00150 0.00000 0.00000 -0.00150 0.00000 0.00000 0.00000 0.00299 0.00000 0.00000 0.00299 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3497368E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2693798E-03 :DEN : DENSITY INTEGRAL = -1069.45992140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22263 -0.22263 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44528 -0.44528 :VZERO:v0,v0c,v0x -0.98913 -0.22263 -0.76650 v5,v5c,v5x -0.98913 -0.22263 -0.76650 :VZERY:v0,v0c,v0x -1.18931 -0.44528 -0.74403 v5,v5c,v5x -1.18931 -0.44528 -0.74403 :VZERX:v0,v0c,v0x -0.78896 0.00000 -0.78896 v5,v5c,v5x -0.78896 0.00000 -0.78896 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3412 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3412 APW+lo :E1_0001: E( 1)= -3.4091 E(BOTTOM)= -3.455 E(TOP)= -3.364 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3815 E(BOTTOM)= 0.125 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3412 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3881165 -3.3876640 -3.3876618 -0.0712921 0.3753285 :EIG00006: 0.3753303 0.3793122 0.4701292 0.4701319 2.2959086 :EIG00011: 2.2959097 2.3131596 2.7815979 2.7815995 2.8223764 :EIG00016: 2.9716245 2.9716264 3.3897840 3.3897849 3.4127278 :EIG00021: 4.1927471 5.1682251 5.1682260 5.1800378 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3412 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3412 APW+lo :E1_0001: E( 1)= -3.2299 E(BOTTOM)= -3.279 E(TOP)= -3.181 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.5354 E(BOTTOM)= 0.253 E(TOP)= 0.818 0 1 131 APW+lo :E0_0001: E( 0)= 0.3412 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2069382 -3.2064398 -3.2064343 -0.0435741 0.5154055 :EIG00006: 0.5154073 0.5198797 0.6464999 0.6465118 2.3073526 :EIG00011: 2.3073543 2.3229346 2.8194231 2.8194315 2.8886042 :EIG00016: 3.0182189 3.0182269 3.4289763 3.4289765 3.4530913 :EIG00021: 4.2311114 5.2224538 5.2224542 5.2355497 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415177 -3.387715 1.00000000 :BAN00002: 2 -3.407925 -3.387664 1.00000000 :BAN00003: 3 -3.407617 -3.387459 1.00000000 :BAN00004: 4 -0.074597 0.310695 1.00000000 :BAN00005: 5 0.202458 0.386885 1.00000000 :BAN00006: 6 0.299199 0.546551 0.99969660 :BAN00007: 7 0.376685 0.546762 0.99914161 :BAN00008: 8 0.415994 0.567424 0.87652032 :BAN00009: 9 0.467143 1.225256 0.23089069 :BAN00010: 10 1.025550 2.300955 0.00000000 :BAN00011: 11 1.159343 2.311503 0.00000000 :BAN00012: 12 1.285559 2.367402 0.00000000 :BAN00013: 13 1.743552 3.319067 0.00000000 :BAN00014: 14 2.006012 3.319067 0.00000000 Energy to separate low and high energystates: -0.12460 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5413085061 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6130 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2045 3.1879 4.1989 0.0160 1.0626 2.1252 0.0000 0.8828 0.8112 0.8827 1.6221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.3992 0.0001 -3.3998 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1810 0.1955 0.3167 4.1982 0.3946 0.0159 0.3902 :VZZ001: EFG INSIDE SPHERE 1 = 0.010421 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106250 :SUM : SUM OF EIGENVALUES = -8.296725441 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55330 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73661 in Band of energy 0.60631 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60631 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.236783 -3.206495 1.00000000 :BAN00002: 2 -3.228647 -3.206435 1.00000000 :BAN00003: 3 -3.228252 -3.206250 1.00000000 :BAN00004: 4 -0.046902 0.418018 1.00000000 :BAN00005: 5 0.324635 0.523499 1.00000000 :BAN00006: 6 0.416623 0.706166 0.88181285 :BAN00007: 7 0.517035 0.706406 0.01193793 :BAN00008: 8 0.567040 0.729413 0.00000000 :BAN00009: 9 0.641573 1.262849 0.00000000 :BAN00010: 10 1.112750 2.311329 0.00000000 :BAN00011: 11 1.236544 2.323751 0.00000000 :BAN00012: 12 1.338355 2.389656 0.00000000 Energy to separate low and high energystates: -0.09690 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5413085061 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3696 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2115 3.2182 1.9250 0.0116 1.0726 2.1455 0.0000 0.2776 0.4566 0.2777 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2191 0.0005 -3.2195 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2111 0.2217 0.2266 0.3861 1.9244 0.4312 0.0113 0.4498 :VZZ001: EFG INSIDE SPHERE 1 = -0.001731 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893750 :SUM : SUM OF EIGENVALUES = -8.505058241 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32464 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.40131 in Band of energy 0.32464 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32464 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.065220530 Ry :2S 001: 2S -59.053530390 Ry :2PP001: 2P* -50.843520630 Ry :2P 001: 2P -49.929315186 Ry :3S 001: 3S -5.866823788 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.064869864 Ry :2S 001: 2S -58.961561205 Ry :2PP001: 2P* -50.773837099 Ry :2P 001: 2P -49.857784912 Ry :3S 001: 3S -5.680494886 Ry :CINT001 Core Integral Atom 1 Up 5.999397 Dn 5.999337 Total 11.998734 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.214283 0.000000 15215.107678 15222.321961 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.878 0.000 -257.133 -304.011 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493181 DN = 0.524270 TOT = 1.017451 :NTO001: CHARGE SPHERE 1 UP = 13.612458 DN = 11.368814 TOT = 24.981272 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492897 DN = 0.525408 TOT = 1.018305 :OTO001: CHARGE SPHERE 1 UP = 13.615020 DN = 11.366676 TOT = 24.981695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0049273 DN = 0.0022176 TOT = 0.0071449 :DIS : CHARGE DISTANCE ( 0.004927 for atom 1 spin 1) 0.014290 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52140 RMS 6.086E-04 , 1.146E-01 % :CHARG: CLM CHARGE /ATOM 89.67574 RMS 3.033E-01 , 1.354E-02 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 3 3.69E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.69E-02 1.08E-01 1.00E+00 4 3.91E-02 8.37E-01 8.51E-01 2.23E-01 2.50E-01 1.13E-01 3.13E-01 1.00E+00 5 4.38E-02 7.78E-01 7.31E-01 3.27E-01 2.50E-01 2.23E-01 5.10E-01 1.00E+00 6 5.05E-02 6.60E-01 6.52E-01 4.86E-01 9.60E-01 3.27E-01 5.74E-01 1.00E+00 7 6.71E-02 5.72E-01 5.53E-01 7.37E-01 9.85E-01 4.86E-01 5.56E-01 1.00E+00 8 1.02E-01 3.80E-01 4.08E-01 1.61E+00 9.21E-01 7.37E-01 4.85E-01 1.00E+00 9 1.48E-01 2.48E-01 1.33E-01 2.41E+00 1.02E+00 1.18E+00 3.06E-01 1.00E+00 10 2.18E-01 5.55E-01 6.42E-01 1.94E+00 1.06E+00 4.03E-01 2.66E-02 1.00E+00 11 3.00E-01 -1.00E+00 2.79E-01 -1.00E+01 1.00E+00 1.21E+00 4.43E-02 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1161E+01 0.6216E+00 0.1363E+01 0.1161E+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : SLambda= 0.6997086 Max 0.6997086 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.977547E+00 0.000000E+00 6.812808E+00 5.531973E+00 9.701008E+00 0.000000E+00 2 2.358841E+00 0.000000E+00 3.487034E+00 1.692448E+00 3.349083E+00 0.000000E+00 3 4.413385E-01 0.000000E+00 4.621832E-01 4.276053E-01 7.390725E-01 0.000000E+00 4 8.397389E-02 0.000000E+00 1.914199E-02 3.478884E-01 4.113583E-01 0.000000E+00 5 3.119617E-05 0.000000E+00 1.523645E-05 7.969405E-05 1.023489E-04 0.000000E+00 6 4.684456E-07 0.000000E+00 7.538123E-08 4.462357E-06 5.000286E-06 0.000000E+00 7 1.982168E-08 0.000000E+00 3.758715E-08 7.744582E-07 9.346700E-07 0.000000E+00 8 1.628563E-07 0.000000E+00 6.359828E-09 9.451872E-08 1.128750E-07 0.000000E+00 :INFO : Singular value 9.709E+00 Weight 1.000E+00 Projection 2.570E-04 :INFO : Singular value 3.361E+00 Weight 1.000E+00 Projection -6.807E-03 :INFO : Singular value 7.425E-01 Weight 1.000E+00 Projection -2.778E-03 :INFO : Singular value 4.077E-01 Weight 1.000E+00 Projection -1.241E-02 :INFO : Singular value 1.024E-04 Weight 3.313E-02 Projection -1.014E-02 :INFO : Singular value 5.001E-06 Weight 8.173E-05 Projection 1.649E-04 :INFO : Singular value 9.349E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.128E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.03/8 = 50.42 % :TRUST: Step 3.12E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 13.34 RED 0.34 PRED 0.28 NEXT 0.41 :DIRP : |MSR1|= 3.114E-03 |PRATT|= 3.987E-03 ANGLE= 36.2 DEGREES :DIRQ : |MSR1|= 8.696E-03 |PRATT|= 1.214E-02 ANGLE= 27.3 DEGREES :DIRT : |MSR1|= 9.236E-03 |PRATT|= 1.278E-02 ANGLE= 28.4 DEGREES :MIX : MSE1 REGULARIZATION: 5.53E-04 GREED: 0.3000 Newton 1.00 0.723 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493281 DN = 0.524762 TOT = 1.018043 :CTO001: CHARGE SPHERE 1 UP = 13.613412 DN = 11.368545 TOT = 24.981957 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03148 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24487 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21339 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10663082E-02 1.694E-05 3.033E-05 :PUP002: 0 -1 -1 3.75101492E-04 7.576E-06 -5.965E-06 :PUP003: 1 -1 0 1.86700386E-04 4.316E-06 -3.428E-06 :PUP004: 0 0 -2 -1.87682926E-03 3.635E-07 1.647E-06 :PUP005: 0 -2 0 -3.75466480E-03 7.363E-07 3.029E-06 :PUP006: 1 -1 -2 -3.46427900E-03 7.570E-07 1.742E-06 :PUP007: 1 -2 -1 -6.92930915E-03 1.531E-06 3.243E-06 :PUP008: 0 -2 -2 -7.12648646E-04 7.787E-07 1.027E-06 :PUP009: 2 -2 0 -3.56391057E-04 3.902E-07 6.337E-07 :PUP010: 0 -1 -3 2.62948113E-04 5.172E-07 1.253E-06 :PUP011: 0 -3 -1 2.63026056E-04 5.361E-07 1.140E-06 :PUP012: 1 -3 0 2.63032878E-04 6.161E-07 1.300E-06 :PDN001: 0 0 0 1.98559144E-02 -1.842E-05 -6.515E-06 :PDN002: 0 -1 -1 -3.38723448E-03 1.516E-05 2.789E-05 :PDN003: 1 -1 0 -1.69251144E-03 8.213E-06 1.358E-05 :PDN004: 0 0 -2 -1.64201587E-03 -2.157E-07 -1.051E-06 :PDN005: 0 -2 0 -3.28308625E-03 -5.590E-07 -2.755E-06 :PDN006: 1 -1 -2 -1.50626845E-03 1.241E-07 -1.763E-06 :PDN007: 1 -2 -1 -3.01302577E-03 3.894E-07 -3.518E-06 :PDN008: 0 -2 -2 -1.42316427E-04 5.545E-07 4.009E-08 :PDN009: 2 -2 0 -7.12277729E-05 2.665E-07 1.233E-07 :PDN010: 0 -1 -3 -2.39569725E-04 -5.273E-07 -1.152E-06 :PDN011: 0 -3 -1 -2.39506821E-04 -4.783E-07 -1.139E-06 :PDN012: 1 -3 0 -2.39503370E-04 -4.584E-07 -1.071E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14576367 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE013: 13. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53750E+00 :EFG001: EFG = 0.00379 *10**21 V / m**2 V20 TOT/SRF= 0.00328 0.00000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00190 0.00000 0.00000 -0.00190 0.00000 0.00000 0.00000 -0.00190 0.00000 0.00000 -0.00190 0.00000 0.00000 0.00000 0.00379 0.00000 0.00000 0.00379 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3500848E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2702458E-03 :DEN : DENSITY INTEGRAL = -1069.43213325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22263 -0.22263 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44528 -0.44528 :VZERO:v0,v0c,v0x -0.98928 -0.22263 -0.76665 v5,v5c,v5x -0.98928 -0.22263 -0.76665 :VZERY:v0,v0c,v0x -1.18947 -0.44528 -0.74419 v5,v5c,v5x -1.18947 -0.44528 -0.74419 :VZERX:v0,v0c,v0x -0.78909 0.00000 -0.78909 v5,v5c,v5x -0.78909 0.00000 -0.78909 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3413 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3413 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 121 APW+lo :E0_0001: E( 0)= 0.3413 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889660 -3.3885128 -3.3885125 -0.0715320 0.3746561 :EIG00006: 0.3746569 0.3786371 0.4693768 0.4693774 2.2957003 :EIG00011: 2.2957006 2.3129605 2.7812968 2.7812994 2.8220427 :EIG00016: 2.9713113 2.9713140 3.3894350 3.3894351 3.4123827 :EIG00021: 4.1924572 5.1679404 5.1679405 5.1797484 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3413 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3413 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3413 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080706 -3.2075741 -3.2075653 -0.0437169 0.5144977 :EIG00006: 0.5145025 0.5189696 0.6455587 0.6455722 2.3073111 :EIG00011: 2.3073121 2.3229056 2.8192401 2.8192478 2.8882247 :EIG00016: 3.0179397 3.0179473 3.4286622 3.4286632 3.4527802 :EIG00021: 4.2308952 5.2221550 5.2221553 5.2352444 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416012 -3.388566 1.00000000 :BAN00002: 2 -3.408766 -3.388513 1.00000000 :BAN00003: 3 -3.408457 -3.388309 1.00000000 :BAN00004: 4 -0.074837 0.310130 1.00000000 :BAN00005: 5 0.201891 0.386220 1.00000000 :BAN00006: 6 0.298758 0.545781 0.99969857 :BAN00007: 7 0.376012 0.545993 0.99913090 :BAN00008: 8 0.415287 0.566642 0.87662129 :BAN00009: 9 0.466392 1.224986 0.23078435 :BAN00010: 10 1.025078 2.300751 0.00000000 :BAN00011: 11 1.158881 2.311291 0.00000000 :BAN00012: 12 1.285294 2.367200 0.00000000 :BAN00013: 13 1.743044 3.318864 0.00000000 :BAN00014: 14 2.005702 3.318864 0.00000000 Energy to separate low and high energystates: -0.12484 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405660405 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6133 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1994 0.0160 1.0625 2.1250 0.0000 0.8830 0.8114 0.8828 1.6225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1806 0.1953 0.3162 4.1991 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.011328 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106234 :SUM : SUM OF EIGENVALUES = -8.302473457 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55252 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60565 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237895 -3.207626 1.00000000 :BAN00002: 2 -3.229764 -3.207566 1.00000000 :BAN00003: 3 -3.229369 -3.207381 1.00000000 :BAN00004: 4 -0.047044 0.417365 1.00000000 :BAN00005: 5 0.324034 0.522619 1.00000000 :BAN00006: 6 0.415904 0.705108 0.88168943 :BAN00007: 7 0.516125 0.705349 0.01208428 :BAN00008: 8 0.566199 0.728338 0.00000000 :BAN00009: 9 0.640636 1.262625 0.00000000 :BAN00010: 10 1.112164 2.311295 0.00000000 :BAN00011: 11 1.236004 2.323701 0.00000000 :BAN00012: 12 1.338056 2.389529 0.00000000 Energy to separate low and high energystates: -0.09704 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405660405 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3699 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2176 1.9262 0.0116 1.0726 2.1451 0.0000 0.2779 0.4570 0.2778 0.9136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2202 0.0005 -3.2207 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9257 0.4305 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.002379 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893772 :SUM : SUM OF EIGENVALUES = -8.510188162 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32404 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39714 in Band of energy 0.32404 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32404 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.066425156 Ry :2S 001: 2S -59.055048504 Ry :2PP001: 2P* -50.845019200 Ry :2P 001: 2P -49.930815199 Ry :3S 001: 3S -5.867716510 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.066071455 Ry :2S 001: 2S -58.963200777 Ry :2PP001: 2P* -50.775426501 Ry :2P 001: 2P -49.859378363 Ry :3S 001: 3S -5.681676836 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210458 0.000000 15215.115518 15222.325976 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.967 0.000 -256.653 -303.620 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492781 DN = 0.523624 TOT = 1.016405 :NTO001: CHARGE SPHERE 1 UP = 13.612844 DN = 11.369484 TOT = 24.982328 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493281 DN = 0.524762 TOT = 1.018043 :OTO001: CHARGE SPHERE 1 UP = 13.613412 DN = 11.368545 TOT = 24.981957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0016681 DN = 0.0020121 TOT = 0.0036802 :DIS : CHARGE DISTANCE ( 0.002012 for atom 1 spin 2) 0.007360 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52139 RMS 2.671E-04 , 5.032E-02 % :CHARG: CLM CHARGE /ATOM 89.67531 RMS 8.237E-02 , 3.677E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 4 3.91E-02 8.37E-01 8.51E-01 2.23E-01 2.50E-01 1.13E-01 3.13E-01 1.00E+00 5 4.38E-02 7.78E-01 7.31E-01 3.27E-01 2.50E-01 2.23E-01 5.10E-01 1.00E+00 6 5.05E-02 6.60E-01 6.52E-01 4.86E-01 9.60E-01 3.27E-01 5.74E-01 1.00E+00 7 6.71E-02 5.72E-01 5.53E-01 7.37E-01 9.85E-01 4.86E-01 5.56E-01 1.00E+00 8 1.02E-01 3.80E-01 4.08E-01 1.61E+00 9.21E-01 7.37E-01 4.85E-01 1.00E+00 9 1.48E-01 2.48E-01 1.33E-01 2.41E+00 1.02E+00 1.18E+00 3.06E-01 1.00E+00 10 2.18E-01 5.55E-01 6.42E-01 1.94E+00 1.06E+00 4.03E-01 2.66E-02 1.00E+00 11 3.00E-01 3.39E-01 2.79E-01 3.12E+00 7.00E-01 1.21E+00 4.43E-02 1.00E+00 12 3.00E-01 -1.00E+00 4.08E-01 -1.00E+01 1.00E+00 7.23E-01 9.24E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1112E+01 0.6697E+00 0.1552E+01 0.1112E+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : SLambda= 0.4755034 Max 0.4755034 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.976687E+00 0.000000E+00 5.684939E+00 4.623798E+00 6.979952E+00 0.000000E+00 2 2.935683E+00 0.000000E+00 3.721019E+00 2.610983E+00 3.979663E+00 0.000000E+00 3 4.091301E-01 0.000000E+00 4.568034E-01 4.167105E-01 6.080175E-01 0.000000E+00 4 1.080823E-01 0.000000E+00 2.841940E-02 3.435943E-01 4.356806E-01 0.000000E+00 5 4.668793E-03 0.000000E+00 4.295538E-03 4.907363E-03 7.194098E-03 0.000000E+00 6 2.921918E-06 0.000000E+00 1.909126E-06 6.898583E-06 8.288741E-06 0.000000E+00 7 6.737944E-08 0.000000E+00 3.603860E-08 4.016227E-07 4.197277E-07 0.000000E+00 8 9.857517E-09 0.000000E+00 3.295983E-09 5.501792E-08 5.778386E-08 0.000000E+00 :INFO : Singular value 6.983E+00 Weight 1.000E+00 Projection 2.541E-05 :INFO : Singular value 3.986E+00 Weight 1.000E+00 Projection 4.503E-05 :INFO : Singular value 6.121E-01 Weight 1.000E+00 Projection -1.022E-04 :INFO : Singular value 4.320E-01 Weight 1.000E+00 Projection -8.721E-04 :INFO : Singular value 7.194E-03 Weight 9.959E-01 Projection 5.300E-02 :INFO : Singular value 8.316E-06 Weight 3.233E-04 Projection 9.657E-06 :INFO : Singular value 4.201E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.755E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.00/8 = 62.45 % :TRUST: Step 3.72E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 15.76 RED 0.30 PRED 0.41 NEXT 0.34 :DIRP : |MSR1|= 1.922E-03 |PRATT|= 2.067E-03 ANGLE= 6.0 DEGREES :DIRQ : |MSR1|= 4.096E-03 |PRATT|= 3.297E-03 ANGLE= 33.7 DEGREES :DIRT : |MSR1|= 4.525E-03 |PRATT|= 3.891E-03 ANGLE= 30.4 DEGREES :MIX : MSD1 REGULARIZATION: 4.62E-04 GREED: 0.3000 Newton 1.00 1.163 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493402 DN = 0.524294 TOT = 1.017696 :CTO001: CHARGE SPHERE 1 UP = 13.612486 DN = 11.369818 TOT = 24.982304 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03089 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24267 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10659395E-02 -3.688E-07 -1.081E-06 :PUP002: 0 -1 -1 3.66763167E-04 -8.338E-06 -8.643E-06 :PUP003: 1 -1 0 1.81430065E-04 -5.270E-06 -5.613E-06 :PUP004: 0 0 -2 -1.87473457E-03 2.095E-06 2.519E-06 :PUP005: 0 -2 0 -3.75096479E-03 3.700E-06 4.511E-06 :PUP006: 1 -1 -2 -3.46262519E-03 1.654E-06 1.994E-06 :PUP007: 1 -2 -1 -6.92643270E-03 2.876E-06 3.500E-06 :PUP008: 0 -2 -2 -7.12528384E-04 1.203E-07 -5.999E-09 :PUP009: 2 -2 0 -3.56262762E-04 1.283E-07 6.181E-08 :PUP010: 0 -1 -3 2.63422533E-04 4.744E-07 3.048E-07 :PUP011: 0 -3 -1 2.63423640E-04 3.976E-07 2.251E-07 :PUP012: 1 -3 0 2.63490183E-04 4.573E-07 2.811E-07 :PDN001: 0 0 0 1.98487305E-02 -7.184E-06 -6.760E-06 :PDN002: 0 -1 -1 -3.36263254E-03 2.460E-05 2.783E-05 :PDN003: 1 -1 0 -1.68105894E-03 1.145E-05 1.292E-05 :PDN004: 0 0 -2 -1.64301346E-03 -9.976E-07 -5.267E-07 :PDN005: 0 -2 0 -3.28549036E-03 -2.404E-06 -1.527E-06 :PDN006: 1 -1 -2 -1.50876548E-03 -2.497E-06 -2.901E-06 :PDN007: 1 -2 -1 -3.01812230E-03 -5.097E-06 -5.925E-06 :PDN008: 0 -2 -2 -1.42793666E-04 -4.772E-07 -8.374E-07 :PDN009: 2 -2 0 -7.13932649E-05 -1.655E-07 -3.318E-07 :PDN010: 0 -1 -3 -2.40460973E-04 -8.912E-07 -7.789E-07 :PDN011: 0 -3 -1 -2.40415174E-04 -9.084E-07 -8.038E-07 :PDN012: 1 -3 0 -2.40381660E-04 -8.783E-07 -7.696E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14576693 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE014: 14. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53737E+00 :EFG001: EFG = 0.00856 *10**21 V / m**2 V20 TOT/SRF= 0.00741 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00428 0.00000 0.00000 -0.00428 0.00000 0.00000 0.00000 -0.00428 0.00000 0.00000 -0.00428 0.00000 0.00000 0.00000 0.00856 0.00000 0.00000 0.00856 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3495043E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711277E-03 :DEN : DENSITY INTEGRAL = -1069.42295909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98924 -0.22259 -0.76665 v5,v5c,v5x -0.98924 -0.22259 -0.76665 :VZERY:v0,v0c,v0x -1.18941 -0.44520 -0.74421 v5,v5c,v5x -1.18941 -0.44520 -0.74421 :VZERX:v0,v0c,v0x -0.78908 0.00000 -0.78908 v5,v5c,v5x -0.78908 0.00000 -0.78908 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889618 -3.3885147 -3.3885017 -0.0716326 0.3746841 :EIG00006: 0.3746912 0.3786685 0.4693803 0.4693980 2.2955789 :EIG00011: 2.2955810 2.3128410 2.7811915 2.7811974 2.8220004 :EIG00016: 2.9712095 2.9712151 3.3893424 3.3893435 3.4122939 :EIG00021: 4.1923966 5.1679585 5.1679586 5.1797701 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 124 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081892 -3.2076990 -3.2076763 -0.0438000 0.5143823 :EIG00006: 0.5143964 0.5188589 0.6454582 0.6454890 2.3072560 :EIG00011: 2.3072601 2.3228516 2.8191704 2.8191868 2.8881081 :EIG00016: 3.0178487 3.0178652 3.4285800 3.4285825 3.4526975 :EIG00021: 4.2308468 5.2221046 5.2221048 5.2351957 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416011 -3.388556 1.00000000 :BAN00002: 2 -3.408755 -3.388503 1.00000000 :BAN00003: 3 -3.408446 -3.388298 1.00000000 :BAN00004: 4 -0.074937 0.310126 1.00000000 :BAN00005: 5 0.201865 0.386243 1.00000000 :BAN00006: 6 0.298716 0.545814 0.99969502 :BAN00007: 7 0.376040 0.546028 0.99913765 :BAN00008: 8 0.415287 0.566683 0.87630258 :BAN00009: 9 0.466413 1.224905 0.23075211 :BAN00010: 10 1.025011 2.300633 0.00000000 :BAN00011: 11 1.158804 2.311172 0.00000000 :BAN00012: 12 1.285251 2.367081 0.00000000 :BAN00013: 13 1.742923 3.318749 0.00000000 :BAN00014: 14 2.005654 3.318749 0.00000000 Energy to separate low and high energystates: -0.12494 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405639810 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008730 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105886 :SUM : SUM OF EIGENVALUES = -8.302642275 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73611 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60565 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238017 -3.207737 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047128 0.417263 1.00000000 :BAN00005: 5 0.323946 0.522506 1.00000000 :BAN00006: 6 0.415804 0.704994 0.88194462 :BAN00007: 7 0.516009 0.705235 0.01217752 :BAN00008: 8 0.566104 0.728232 0.00000000 :BAN00009: 9 0.640551 1.262528 0.00000000 :BAN00010: 10 1.112080 2.311244 0.00000000 :BAN00011: 11 1.235922 2.323646 0.00000000 :BAN00012: 12 1.337930 2.389462 0.00000000 Energy to separate low and high energystates: -0.09713 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405639810 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2178 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.004706 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894124 :SUM : SUM OF EIGENVALUES = -8.510631043 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39688 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.068063023 Ry :2S 001: 2S -59.055589334 Ry :2PP001: 2P* -50.845699029 Ry :2P 001: 2P -49.931482975 Ry :3S 001: 3S -5.867710055 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067697695 Ry :2S 001: 2S -58.963770558 Ry :2PP001: 2P* -50.776123922 Ry :2P 001: 2P -49.860064581 Ry :3S 001: 3S -5.681787266 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210890 0.000000 15215.136107 15222.346997 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.992 0.000 -256.100 -303.093 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492880 DN = 0.523635 TOT = 1.016515 :NTO001: CHARGE SPHERE 1 UP = 13.612398 DN = 11.369820 TOT = 24.982218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493402 DN = 0.524294 TOT = 1.017696 :OTO001: CHARGE SPHERE 1 UP = 13.612486 DN = 11.369818 TOT = 24.982304 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002308 DN = 0.0000937 TOT = 0.0003245 :DIS : CHARGE DISTANCE ( 0.000231 for atom 1 spin 1) 0.000649 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52129 RMS 6.825E-05 , 1.287E-02 % :CHARG: CLM CHARGE /ATOM 89.67428 RMS 1.907E-02 , 8.513E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 5 4.38E-02 7.78E-01 7.31E-01 3.27E-01 2.50E-01 2.23E-01 5.10E-01 1.00E+00 6 5.05E-02 6.60E-01 6.52E-01 4.86E-01 9.60E-01 3.27E-01 5.74E-01 1.00E+00 7 6.71E-02 5.72E-01 5.53E-01 7.37E-01 9.85E-01 4.86E-01 5.56E-01 1.00E+00 8 1.02E-01 3.80E-01 4.08E-01 1.61E+00 9.21E-01 7.37E-01 4.85E-01 1.00E+00 9 1.48E-01 2.48E-01 1.33E-01 2.41E+00 1.02E+00 1.18E+00 3.06E-01 1.00E+00 10 2.18E-01 5.55E-01 6.42E-01 1.94E+00 1.06E+00 4.03E-01 2.66E-02 1.00E+00 11 3.00E-01 3.39E-01 2.79E-01 3.12E+00 7.00E-01 1.21E+00 4.43E-02 1.00E+00 12 3.00E-01 2.99E-01 4.08E-01 3.72E+00 4.76E-01 7.23E-01 9.24E-03 1.00E+00 13 3.00E-01 -1.00E+00 3.38E-01 -1.00E+01 1.00E+00 1.16E+00 4.52E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1153E+01 0.7387E+00 0.1634E+01 0.1217E+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : SLambda= 0.7413154 Max 0.7413154 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.991831E+00 0.000000E+00 5.547652E+00 3.743455E+00 6.659796E+00 0.000000E+00 2 3.406554E+00 0.000000E+00 3.924948E+00 2.580917E+00 5.107912E+00 0.000000E+00 3 8.139098E-01 0.000000E+00 7.479187E-01 9.994149E-01 1.605009E+00 0.000000E+00 4 3.574707E-01 0.000000E+00 3.930234E-01 3.466584E-01 6.007783E-01 0.000000E+00 5 1.033997E-01 0.000000E+00 2.567745E-02 3.293824E-01 4.558833E-01 0.000000E+00 6 7.587784E-05 0.000000E+00 4.720637E-05 1.694096E-04 2.261321E-04 0.000000E+00 7 1.564118E-06 0.000000E+00 1.083561E-06 2.687428E-06 3.684081E-06 0.000000E+00 8 -9.342588E-10 0.000000E+00 3.086449E-09 1.027352E-07 1.116162E-07 0.000000E+00 :INFO : Singular value 6.668E+00 Weight 1.000E+00 Projection -8.490E-05 :INFO : Singular value 5.116E+00 Weight 1.000E+00 Projection -1.625E-04 :INFO : Singular value 1.609E+00 Weight 1.000E+00 Projection 1.856E-04 :INFO : Singular value 6.084E-01 Weight 1.000E+00 Projection -9.559E-05 :INFO : Singular value 4.479E-01 Weight 1.000E+00 Projection 6.426E-04 :INFO : Singular value 2.262E-04 Weight 2.675E-01 Projection 1.031E-02 :INFO : Singular value 3.690E-06 Weight 9.715E-05 Projection 1.741E-05 :INFO : Singular value 1.114E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.27/8 = 65.84 % :TRUST: Step 7.70E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 18.41 RED 0.24 PRED 0.34 NEXT 0.82 :DIRP : |MSR1|= 3.089E-04 |PRATT|= 6.174E-04 ANGLE= 13.6 DEGREES :DIRQ : |MSR1|= 7.964E-04 |PRATT|= 7.634E-04 ANGLE= 46.9 DEGREES :DIRT : |MSR1|= 8.542E-04 |PRATT|= 9.818E-04 ANGLE= 44.3 DEGREES :MIX : MSE1 REGULARIZATION: 3.74E-04 GREED: 0.3000 Newton 1.00 0.870 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493438 DN = 0.524285 TOT = 1.017724 :CTO001: CHARGE SPHERE 1 UP = 13.612544 DN = 11.369732 TOT = 24.982276 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03085 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24281 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10664170E-02 4.775E-07 1.476E-06 :PUP002: 0 -1 -1 3.65242778E-04 -1.520E-06 -3.951E-06 :PUP003: 1 -1 0 1.80600870E-04 -8.292E-07 -1.972E-06 :PUP004: 0 0 -2 -1.87438453E-03 3.500E-07 5.177E-07 :PUP005: 0 -2 0 -3.75020302E-03 7.618E-07 1.249E-06 :PUP006: 1 -1 -2 -3.46225905E-03 3.661E-07 6.371E-07 :PUP007: 1 -2 -1 -6.92569284E-03 7.399E-07 1.354E-06 :PUP008: 0 -2 -2 -7.12492439E-04 3.594E-08 1.864E-07 :PUP009: 2 -2 0 -3.56277190E-04 -1.443E-08 3.042E-09 :PUP010: 0 -1 -3 2.63421510E-04 -1.023E-09 1.117E-07 :PUP011: 0 -3 -1 2.63444387E-04 2.075E-08 1.780E-07 :PUP012: 1 -3 0 2.63484899E-04 -5.284E-09 1.070E-07 :PDN001: 0 0 0 1.98496246E-02 8.942E-07 1.881E-06 :PDN002: 0 -1 -1 -3.35963153E-03 3.001E-06 4.777E-06 :PDN003: 1 -1 0 -1.67951645E-03 1.542E-06 2.658E-06 :PDN004: 0 0 -2 -1.64294478E-03 6.868E-08 -1.536E-07 :PDN005: 0 -2 0 -3.28529097E-03 1.994E-07 -6.908E-08 :PDN006: 1 -1 -2 -1.50915207E-03 -3.866E-07 -6.844E-07 :PDN007: 1 -2 -1 -3.01887235E-03 -7.501E-07 -1.284E-06 :PDN008: 0 -2 -2 -1.42969388E-04 -1.757E-07 -1.878E-07 :PDN009: 2 -2 0 -7.14961694E-05 -1.029E-07 -1.497E-07 :PDN010: 0 -1 -3 -2.40464777E-04 -3.804E-09 -6.342E-08 :PDN011: 0 -3 -1 -2.40420329E-04 -5.155E-09 -5.972E-08 :PDN012: 1 -3 0 -2.40400326E-04 -1.867E-08 -1.015E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14576840 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE015: 15. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.00709 *10**21 V / m**2 V20 TOT/SRF= 0.00614 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00354 0.00000 0.00000 -0.00354 0.00000 0.00000 0.00000 -0.00354 0.00000 0.00000 -0.00354 0.00000 0.00000 0.00000 0.00709 0.00000 0.00000 0.00709 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3493078E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711114E-03 :DEN : DENSITY INTEGRAL = -1069.42286004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44521 -0.44521 :VZERO:v0,v0c,v0x -0.98925 -0.22259 -0.76666 v5,v5c,v5x -0.98925 -0.22259 -0.76666 :VZERY:v0,v0c,v0x -1.18943 -0.44521 -0.74422 v5,v5c,v5x -1.18943 -0.44521 -0.74422 :VZERX:v0,v0c,v0x -0.78909 0.00000 -0.78909 v5,v5c,v5x -0.78909 0.00000 -0.78909 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889686 -3.3885200 -3.3885101 -0.0716279 0.3746815 :EIG00006: 0.3746866 0.3786649 0.4693814 0.4693951 2.2955840 :EIG00011: 2.2955859 2.3128463 2.7811973 2.7812018 2.8220071 :EIG00016: 2.9712153 2.9712196 3.3893467 3.3893473 3.4122983 :EIG00021: 4.1924047 5.1679728 5.1679728 5.1797846 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081785 -3.2076868 -3.2076673 -0.0437884 0.5143951 :EIG00006: 0.5144070 0.5188706 0.6454674 0.6454948 2.3072700 :EIG00011: 2.3072741 2.3228655 2.8191850 2.8192005 2.8881185 :EIG00016: 3.0178620 3.0178775 3.4285944 3.4285963 3.4527113 :EIG00021: 4.2308644 5.2221228 5.2221229 5.2352140 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416017 -3.388564 1.00000000 :BAN00002: 2 -3.408764 -3.388511 1.00000000 :BAN00003: 3 -3.408454 -3.388307 1.00000000 :BAN00004: 4 -0.074933 0.310125 1.00000000 :BAN00005: 5 0.201865 0.386240 1.00000000 :BAN00006: 6 0.298716 0.545810 0.99969537 :BAN00007: 7 0.376038 0.546024 0.99913851 :BAN00008: 8 0.415287 0.566677 0.87633391 :BAN00009: 9 0.466410 1.224910 0.23075544 :BAN00010: 10 1.025011 2.300638 0.00000000 :BAN00011: 11 1.158804 2.311177 0.00000000 :BAN00012: 12 1.285256 2.367086 0.00000000 :BAN00013: 13 1.742925 3.318755 0.00000000 :BAN00014: 14 2.005660 3.318755 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405628095 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009140 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105924 :SUM : SUM OF EIGENVALUES = -8.302649802 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55255 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60565 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238006 -3.207728 1.00000000 :BAN00002: 2 -3.229866 -3.207668 1.00000000 :BAN00003: 3 -3.229471 -3.207483 1.00000000 :BAN00004: 4 -0.047116 0.417276 1.00000000 :BAN00005: 5 0.323955 0.522519 1.00000000 :BAN00006: 6 0.415815 0.705009 0.88191045 :BAN00007: 7 0.516022 0.705249 0.01216632 :BAN00008: 8 0.566113 0.728244 0.00000000 :BAN00009: 9 0.640557 1.262539 0.00000000 :BAN00010: 10 1.112093 2.311258 0.00000000 :BAN00011: 11 1.235937 2.323660 0.00000000 :BAN00012: 12 1.337938 2.389475 0.00000000 Energy to separate low and high energystates: -0.09712 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405628095 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2178 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.004156 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894077 :SUM : SUM OF EIGENVALUES = -8.510592191 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39683 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.068111976 Ry :2S 001: 2S -59.055597647 Ry :2PP001: 2P* -50.845711499 Ry :2P 001: 2P -49.931495101 Ry :3S 001: 3S -5.867717347 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067744357 Ry :2S 001: 2S -58.963765897 Ry :2PP001: 2P* -50.776125658 Ry :2P 001: 2P -49.860065758 Ry :3S 001: 3S -5.681775474 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210872 0.000000 15215.136756 15222.347628 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.015 0.000 -256.072 -303.087 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523628 TOT = 1.016503 :NTO001: CHARGE SPHERE 1 UP = 13.612439 DN = 11.369782 TOT = 24.982221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493438 DN = 0.524285 TOT = 1.017724 :OTO001: CHARGE SPHERE 1 UP = 13.612544 DN = 11.369732 TOT = 24.982276 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002245 DN = 0.0001439 TOT = 0.0003683 :DIS : CHARGE DISTANCE ( 0.000224 for atom 1 spin 1) 0.000737 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52130 RMS 3.636E-05 , 6.854E-03 % :CHARG: CLM CHARGE /ATOM 89.67425 RMS 1.111E-02 , 4.960E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 6 5.05E-02 6.60E-01 6.52E-01 4.86E-01 9.60E-01 3.27E-01 5.74E-01 1.00E+00 7 6.71E-02 5.72E-01 5.53E-01 7.37E-01 9.85E-01 4.86E-01 5.56E-01 1.00E+00 8 1.02E-01 3.80E-01 4.08E-01 1.61E+00 9.21E-01 7.37E-01 4.85E-01 1.00E+00 9 1.48E-01 2.48E-01 1.33E-01 2.41E+00 1.02E+00 1.18E+00 3.06E-01 1.00E+00 10 2.18E-01 5.55E-01 6.42E-01 1.94E+00 1.06E+00 4.03E-01 2.66E-02 1.00E+00 11 3.00E-01 3.39E-01 2.79E-01 3.12E+00 7.00E-01 1.21E+00 4.43E-02 1.00E+00 12 3.00E-01 2.99E-01 4.08E-01 3.72E+00 4.76E-01 7.23E-01 9.24E-03 1.00E+00 13 3.00E-01 2.40E-01 3.38E-01 7.70E+00 7.41E-01 1.16E+00 4.52E-03 1.00E+00 14 3.00E-01 -1.00E+00 8.23E-01 -1.00E+01 1.00E+00 8.70E-01 8.54E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1158E+01 0.8344E+00 0.1726E+01 0.1362E+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : SLambda= 0.8257962 Max 0.8257962 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.850128E+00 0.000000E+00 5.773050E+00 3.111120E+00 5.579725E+00 0.000000E+00 2 3.118762E+00 0.000000E+00 3.257838E+00 2.785011E+00 6.033327E+00 0.000000E+00 3 1.169310E+00 0.000000E+00 1.232032E+00 1.133437E+00 2.109998E+00 0.000000E+00 4 2.841280E-01 0.000000E+00 3.214454E-01 5.595203E-01 7.299691E-01 0.000000E+00 5 2.245193E-01 0.000000E+00 1.228140E-01 2.920863E-01 5.494123E-01 0.000000E+00 6 6.601434E-02 0.000000E+00 2.157287E-02 1.186972E-01 1.924868E-01 0.000000E+00 7 1.004465E-07 0.000000E+00 1.203907E-05 1.279278E-04 2.686719E-07 0.000000E+00 8 3.891628E-05 0.000000E+00 1.554457E-07 1.787078E-07 1.614849E-04 0.000000E+00 :INFO : Singular value 6.054E+00 Weight 1.000E+00 Projection 6.939E-05 :INFO : Singular value 5.574E+00 Weight 1.000E+00 Projection 1.614E-05 :INFO : Singular value 2.111E+00 Weight 1.000E+00 Projection -1.467E-04 :INFO : Singular value 7.382E-01 Weight 1.000E+00 Projection 5.433E-04 :INFO : Singular value 5.448E-01 Weight 1.000E+00 Projection -5.086E-05 :INFO : Singular value 1.914E-01 Weight 1.000E+00 Projection -1.181E-03 :INFO : Singular value 1.615E-04 Weight 2.123E-01 Projection 3.285E-04 :INFO : Singular value 2.686E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 6.21/8 = 77.65 % :TRUST: Step 6.62E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 21.35 RED 0.56 PRED 0.82 NEXT 0.30 :DIRP : |MSR1|= 3.438E-04 |PRATT|= 3.814E-04 ANGLE= 11.6 DEGREES :DIRQ : |MSR1|= 4.688E-04 |PRATT|= 4.448E-04 ANGLE= 20.8 DEGREES :DIRT : |MSR1|= 5.813E-04 |PRATT|= 5.859E-04 ANGLE= 18.3 DEGREES :MIX : MSE1 REGULARIZATION: 3.11E-04 GREED: 0.3000 Newton 1.00 0.992 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493487 DN = 0.524273 TOT = 1.017760 :CTO001: CHARGE SPHERE 1 UP = 13.612422 DN = 11.369818 TOT = 24.982240 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03079 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24260 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10672852E-02 8.683E-07 1.001E-06 :PUP002: 0 -1 -1 3.63288981E-04 -1.954E-06 -2.375E-06 :PUP003: 1 -1 0 1.79642042E-04 -9.588E-07 -1.134E-06 :PUP004: 0 0 -2 -1.87416195E-03 2.226E-07 1.699E-07 :PUP005: 0 -2 0 -3.74966084E-03 5.422E-07 4.685E-07 :PUP006: 1 -1 -2 -3.46197423E-03 2.848E-07 2.457E-07 :PUP007: 1 -2 -1 -6.92508236E-03 6.105E-07 5.519E-07 :PUP008: 0 -2 -2 -7.12377237E-04 1.152E-07 1.223E-07 :PUP009: 2 -2 0 -3.56260004E-04 1.719E-08 1.154E-08 :PUP010: 0 -1 -3 2.63514076E-04 9.257E-08 9.067E-08 :PUP011: 0 -3 -1 2.63568187E-04 1.238E-07 1.299E-07 :PUP012: 1 -3 0 2.63577229E-04 9.233E-08 9.153E-08 :PDN001: 0 0 0 1.98502779E-02 6.533E-07 9.820E-07 :PDN002: 0 -1 -1 -3.35722763E-03 2.404E-06 1.999E-06 :PDN003: 1 -1 0 -1.67818390E-03 1.333E-06 1.177E-06 :PDN004: 0 0 -2 -1.64311453E-03 -1.698E-07 -1.775E-07 :PDN005: 0 -2 0 -3.28553782E-03 -2.468E-07 -2.427E-07 :PDN006: 1 -1 -2 -1.50948687E-03 -3.348E-07 -3.529E-07 :PDN007: 1 -2 -1 -3.01950489E-03 -6.325E-07 -6.604E-07 :PDN008: 0 -2 -2 -1.43021218E-04 -5.183E-08 -5.894E-08 :PDN009: 2 -2 0 -7.15425301E-05 -4.636E-08 -5.337E-08 :PDN010: 0 -1 -3 -2.40525405E-04 -6.063E-08 -3.985E-08 :PDN011: 0 -3 -1 -2.40479782E-04 -5.945E-08 -3.842E-08 :PDN012: 1 -3 0 -2.40475729E-04 -7.540E-08 -5.670E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577361 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE016: 16. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00533 *10**21 V / m**2 V20 TOT/SRF= 0.00462 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00267 0.00000 0.00000 -0.00267 0.00000 0.00000 0.00000 -0.00267 0.00000 0.00000 -0.00267 0.00000 0.00000 0.00000 0.00533 0.00000 0.00000 0.00533 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491744E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711704E-03 :DEN : DENSITY INTEGRAL = -1069.42359450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889625 -3.3885120 -3.3885062 -0.0716213 0.3746888 :EIG00006: 0.3746915 0.3786710 0.4693886 0.4693970 2.2955899 :EIG00011: 2.2955913 2.3128519 2.7812049 2.7812074 2.8220159 :EIG00016: 2.9712231 2.9712254 3.3893551 3.3893552 3.4123065 :EIG00021: 4.1924118 5.1679818 5.1679819 5.1797937 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081871 -3.2076937 -3.2076782 -0.0437755 0.5143886 :EIG00006: 0.5143976 0.5188626 0.6454629 0.6454857 2.3072863 :EIG00011: 2.3072902 2.3228818 2.8192010 2.8192150 2.8881253 :EIG00016: 3.0178744 3.0178883 3.4286066 3.4286077 3.4527229 :EIG00021: 4.2308773 5.2221312 5.2221312 5.2352223 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416010 -3.388560 1.00000000 :BAN00002: 2 -3.408760 -3.388507 1.00000000 :BAN00003: 3 -3.408450 -3.388303 1.00000000 :BAN00004: 4 -0.074926 0.310132 1.00000000 :BAN00005: 5 0.201871 0.386247 1.00000000 :BAN00006: 6 0.298723 0.545818 0.99969514 :BAN00007: 7 0.376045 0.546031 0.99913797 :BAN00008: 8 0.415293 0.566682 0.87631498 :BAN00009: 9 0.466413 1.224918 0.23075100 :BAN00010: 10 1.025017 2.300643 0.00000000 :BAN00011: 11 1.158810 2.311183 0.00000000 :BAN00012: 12 1.285264 2.367092 0.00000000 :BAN00013: 13 1.742931 3.318761 0.00000000 :BAN00014: 14 2.005668 3.318761 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405665887 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009667 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105897 :SUM : SUM OF EIGENVALUES = -8.302616209 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60565 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238013 -3.207739 1.00000000 :BAN00002: 2 -3.229877 -3.207679 1.00000000 :BAN00003: 3 -3.229482 -3.207494 1.00000000 :BAN00004: 4 -0.047103 0.417276 1.00000000 :BAN00005: 5 0.323956 0.522513 1.00000000 :BAN00006: 6 0.415810 0.705000 0.88192444 :BAN00007: 7 0.516016 0.705241 0.01217647 :BAN00008: 8 0.566109 0.728233 0.00000000 :BAN00009: 9 0.640548 1.262550 0.00000000 :BAN00010: 10 1.112097 2.311275 0.00000000 :BAN00011: 11 1.235943 2.323676 0.00000000 :BAN00012: 12 1.337944 2.389489 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405665887 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003447 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894101 :SUM : SUM OF EIGENVALUES = -8.510604777 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39669 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067987561 Ry :2S 001: 2S -59.055544331 Ry :2PP001: 2P* -50.845649366 Ry :2P 001: 2P -49.931433760 Ry :3S 001: 3S -5.867711759 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067617779 Ry :2S 001: 2S -58.963716497 Ry :2PP001: 2P* -50.776065561 Ry :2P 001: 2P -49.860006581 Ry :3S 001: 3S -5.681784456 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210842 0.000000 15215.135136 15222.345978 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.013 0.000 -256.017 -303.030 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492874 DN = 0.523614 TOT = 1.016488 :NTO001: CHARGE SPHERE 1 UP = 13.612416 DN = 11.369821 TOT = 24.982236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493487 DN = 0.524273 TOT = 1.017760 :OTO001: CHARGE SPHERE 1 UP = 13.612422 DN = 11.369818 TOT = 24.982240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000451 DN = 0.0000350 TOT = 0.0000801 :DIS : CHARGE DISTANCE ( 0.000045 for atom 1 spin 1) 0.000160 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 4.260E-06 , 8.028E-04 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 2.167E-03 , 9.673E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 7 6.71E-02 5.72E-01 5.53E-01 7.37E-01 9.85E-01 4.86E-01 5.56E-01 1.00E+00 8 1.02E-01 3.80E-01 4.08E-01 1.61E+00 9.21E-01 7.37E-01 4.85E-01 1.00E+00 9 1.48E-01 2.48E-01 1.33E-01 2.41E+00 1.02E+00 1.18E+00 3.06E-01 1.00E+00 10 2.18E-01 5.55E-01 6.42E-01 1.94E+00 1.06E+00 4.03E-01 2.66E-02 1.00E+00 11 3.00E-01 3.39E-01 2.79E-01 3.12E+00 7.00E-01 1.21E+00 4.43E-02 1.00E+00 12 3.00E-01 2.99E-01 4.08E-01 3.72E+00 4.76E-01 7.23E-01 9.24E-03 1.00E+00 13 3.00E-01 2.40E-01 3.38E-01 7.70E+00 7.41E-01 1.16E+00 4.52E-03 1.00E+00 14 3.00E-01 5.60E-01 8.23E-01 6.62E+00 8.26E-01 8.70E-01 8.54E-04 1.00E+00 15 3.00E-01 -1.00E+00 3.04E-01 -1.00E+01 1.00E+00 9.92E-01 5.81E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1121E+01 0.8273E+00 0.1723E+01 0.1311E+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : SLambda= 0.7065750 Max 0.7065750 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.375398E+00 0.000000E+00 4.949015E+00 2.879285E+00 5.175532E+00 0.000000E+00 2 2.217219E+00 0.000000E+00 2.487645E+00 1.993701E+00 3.519739E+00 0.000000E+00 3 1.809382E+00 0.000000E+00 1.846406E+00 1.668989E+00 3.021594E+00 0.000000E+00 4 7.153893E-01 0.000000E+00 5.587806E-01 9.901382E-01 1.525188E+00 0.000000E+00 5 1.819596E-01 0.000000E+00 1.857212E-01 2.978300E-01 2.943513E-01 0.000000E+00 6 8.759665E-02 0.000000E+00 2.251781E-02 1.680799E-01 3.876203E-01 0.000000E+00 7 3.341409E-05 0.000000E+00 5.147301E-04 1.869619E-03 1.329323E-04 0.000000E+00 8 9.386785E-04 0.000000E+00 1.026725E-05 1.077258E-04 2.534343E-03 0.000000E+00 :INFO : Singular value 5.182E+00 Weight 1.000E+00 Projection -1.209E-05 :INFO : Singular value 3.521E+00 Weight 1.000E+00 Projection -5.628E-06 :INFO : Singular value 3.025E+00 Weight 1.000E+00 Projection -2.229E-05 :INFO : Singular value 1.529E+00 Weight 1.000E+00 Projection -2.419E-06 :INFO : Singular value 3.909E-01 Weight 1.000E+00 Projection 1.004E-05 :INFO : Singular value 2.903E-01 Weight 1.000E+00 Projection 4.699E-05 :INFO : Singular value 2.534E-03 Weight 9.873E-01 Projection -1.765E-03 :INFO : Singular value 1.329E-04 Weight 1.757E-01 Projection -2.928E-04 :RANK : ACTIVE 7.16/8 = 89.54 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 25.60 RED 0.16 PRED 0.30 NEXT 0.59 :DIRP : |MSR1|= 5.692E-05 |PRATT|= 5.356E-05 ANGLE= 32.3 DEGREES :DIRQ : |MSR1|= 6.409E-05 |PRATT|= 8.674E-05 ANGLE= 33.1 DEGREES :DIRT : |MSR1|= 8.572E-05 |PRATT|= 1.019E-04 ANGLE= 34.1 DEGREES :MIX : MSD1 REGULARIZATION: 2.88E-04 GREED: 0.3000 Newton 1.00 0.841 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493491 DN = 0.524269 TOT = 1.017760 :CTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369830 TOT = 24.982240 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10672732E-02 -1.205E-08 6.362E-08 :PUP002: 0 -1 -1 3.62790403E-04 -4.986E-07 -4.657E-07 :PUP003: 1 -1 0 1.79393093E-04 -2.489E-07 -2.318E-07 :PUP004: 0 0 -2 -1.87418993E-03 -2.797E-08 -2.525E-08 :PUP005: 0 -2 0 -3.74971882E-03 -5.798E-08 -5.481E-08 :PUP006: 1 -1 -2 -3.46200128E-03 -2.705E-08 -1.590E-08 :PUP007: 1 -2 -1 -6.92513645E-03 -5.409E-08 -3.093E-08 :PUP008: 0 -2 -2 -7.12372884E-04 4.352E-09 8.464E-09 :PUP009: 2 -2 0 -3.56257569E-04 2.435E-09 5.772E-09 :PUP010: 0 -1 -3 2.63524703E-04 1.063E-08 1.042E-08 :PUP011: 0 -3 -1 2.63579642E-04 1.146E-08 1.109E-08 :PUP012: 1 -3 0 2.63589543E-04 1.231E-08 1.290E-08 :PDN001: 0 0 0 1.98501867E-02 -9.123E-08 1.676E-08 :PDN002: 0 -1 -1 -3.35713795E-03 8.968E-08 1.521E-07 :PDN003: 1 -1 0 -1.67815411E-03 2.979E-08 4.254E-08 :PDN004: 0 0 -2 -1.64314761E-03 -3.307E-08 -2.671E-08 :PDN005: 0 -2 0 -3.28563840E-03 -1.006E-07 -1.188E-07 :PDN006: 1 -1 -2 -1.50954307E-03 -5.621E-08 -6.165E-08 :PDN007: 1 -2 -1 -3.01962465E-03 -1.198E-07 -1.388E-07 :PDN008: 0 -2 -2 -1.43033440E-04 -1.222E-08 -2.130E-08 :PDN009: 2 -2 0 -7.15392783E-05 3.252E-09 7.453E-09 :PDN010: 0 -1 -3 -2.40529034E-04 -3.629E-09 7.588E-10 :PDN011: 0 -3 -1 -2.40485396E-04 -5.614E-09 -3.317E-09 :PDN012: 1 -3 0 -2.40475788E-04 -5.837E-11 7.385E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577348 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE017: 17. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00579 *10**21 V / m**2 V20 TOT/SRF= 0.00501 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00289 0.00000 0.00000 -0.00289 0.00000 0.00000 0.00000 -0.00289 0.00000 0.00000 -0.00289 0.00000 0.00000 0.00000 0.00579 0.00000 0.00000 0.00579 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491718E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711852E-03 :DEN : DENSITY INTEGRAL = -1069.42375642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889597 -3.3885097 -3.3885028 -0.0716218 0.3746904 :EIG00006: 0.3746938 0.3786729 0.4693900 0.4693995 2.2955890 :EIG00011: 2.2955904 2.3128510 2.7812043 2.7812072 2.8220163 :EIG00016: 2.9712226 2.9712253 3.3893549 3.3893552 3.4123064 :EIG00021: 4.1924113 5.1679815 5.1679816 5.1797934 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 131 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081863 -3.2076932 -3.2076770 -0.0437749 0.5143885 :EIG00006: 0.5143979 0.5188627 0.6454628 0.6454866 2.3072869 :EIG00011: 2.3072909 2.3228823 2.8192016 2.8192160 2.8881256 :EIG00016: 3.0178749 3.0178890 3.4286072 3.4286085 3.4527236 :EIG00021: 4.2308777 5.2221310 5.2221311 5.2352221 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416007 -3.388557 1.00000000 :BAN00002: 2 -3.408756 -3.388504 1.00000000 :BAN00003: 3 -3.408447 -3.388300 1.00000000 :BAN00004: 4 -0.074927 0.310133 1.00000000 :BAN00005: 5 0.201872 0.386249 1.00000000 :BAN00006: 6 0.298723 0.545820 0.99969504 :BAN00007: 7 0.376047 0.546033 0.99913774 :BAN00008: 8 0.415295 0.566685 0.87630613 :BAN00009: 9 0.466415 1.224918 0.23074947 :BAN00010: 10 1.025018 2.300642 0.00000000 :BAN00011: 11 1.158811 2.311182 0.00000000 :BAN00012: 12 1.285265 2.367091 0.00000000 :BAN00013: 13 1.742931 3.318760 0.00000000 :BAN00014: 14 2.005668 3.318760 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405677412 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009533 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105889 :SUM : SUM OF EIGENVALUES = -8.302605935 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60565 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207738 1.00000000 :BAN00002: 2 -3.229876 -3.207677 1.00000000 :BAN00003: 3 -3.229481 -3.207493 1.00000000 :BAN00004: 4 -0.047102 0.417276 1.00000000 :BAN00005: 5 0.323957 0.522513 1.00000000 :BAN00006: 6 0.415811 0.705000 0.88192669 :BAN00007: 7 0.516015 0.705241 0.01217735 :BAN00008: 8 0.566109 0.728234 0.00000000 :BAN00009: 9 0.640549 1.262550 0.00000000 :BAN00010: 10 1.112097 2.311275 0.00000000 :BAN00011: 11 1.235944 2.323676 0.00000000 :BAN00012: 12 1.337944 2.389490 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405677412 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003558 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894104 :SUM : SUM OF EIGENVALUES = -8.510599630 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39669 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067962246 Ry :2S 001: 2S -59.055534439 Ry :2PP001: 2P* -50.845637663 Ry :2P 001: 2P -49.931422218 Ry :3S 001: 3S -5.867708923 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067592167 Ry :2S 001: 2S -58.963707196 Ry :2PP001: 2P* -50.776054175 Ry :2P 001: 2P -49.859995375 Ry :3S 001: 3S -5.681783557 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210850 0.000000 15215.134814 15222.345664 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.012 0.000 -256.010 -303.023 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492876 DN = 0.523614 TOT = 1.016490 :NTO001: CHARGE SPHERE 1 UP = 13.612403 DN = 11.369824 TOT = 24.982227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493491 DN = 0.524269 TOT = 1.017760 :OTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369830 TOT = 24.982240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000241 DN = 0.0000110 TOT = 0.0000351 :DIS : CHARGE DISTANCE ( 0.000024 for atom 1 spin 1) 0.000070 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 7.082E-06 , 1.335E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.200E-03 , 5.355E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 1.02E-01 3.80E-01 4.08E-01 1.61E+00 9.21E-01 7.37E-01 4.85E-01 1.00E+00 9 1.48E-01 2.48E-01 1.33E-01 2.41E+00 1.02E+00 1.18E+00 3.06E-01 1.00E+00 10 2.18E-01 5.55E-01 6.42E-01 1.94E+00 1.06E+00 4.03E-01 2.66E-02 1.00E+00 11 3.00E-01 3.39E-01 2.79E-01 3.12E+00 7.00E-01 1.21E+00 4.43E-02 1.00E+00 12 3.00E-01 2.99E-01 4.08E-01 3.72E+00 4.76E-01 7.23E-01 9.24E-03 1.00E+00 13 3.00E-01 2.40E-01 3.38E-01 7.70E+00 7.41E-01 1.16E+00 4.52E-03 1.00E+00 14 3.00E-01 5.60E-01 8.23E-01 6.62E+00 8.26E-01 8.70E-01 8.54E-04 1.00E+00 15 3.00E-01 1.60E-01 3.04E-01 1.80E+01 7.07E-01 9.92E-01 5.81E-04 1.00E+00 16 3.00E-01 -1.00E+00 5.92E-01 -1.00E+01 1.00E+00 8.41E-01 8.57E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1104E+01 0.8439E+00 0.1665E+01 0.1386E+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : SLambda= 1.0598625 Max 1.0598625 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.449842E+00 0.000000E+00 5.237093E+00 2.727705E+00 6.262451E+00 0.000000E+00 2 2.039536E+00 0.000000E+00 2.149584E+00 2.007278E+00 4.152003E+00 0.000000E+00 3 1.231145E+00 0.000000E+00 1.488751E+00 1.555421E+00 2.565397E+00 0.000000E+00 4 7.922076E-01 0.000000E+00 5.121603E-01 1.045100E+00 2.291962E+00 0.000000E+00 5 3.766949E-01 0.000000E+00 3.137910E-01 4.659311E-01 8.670251E-01 0.000000E+00 6 2.477799E-04 0.000000E+00 3.115686E-02 1.801102E-01 3.472216E-02 0.000000E+00 7 1.464540E-02 0.000000E+00 1.023066E-02 1.740984E-02 1.308945E-03 0.000000E+00 8 8.060793E-02 0.000000E+00 6.112325E-05 1.044867E-03 2.880552E-01 0.000000E+00 :INFO : Singular value 6.290E+00 Weight 1.000E+00 Projection -1.181E-05 :INFO : Singular value 4.153E+00 Weight 1.000E+00 Projection -1.929E-05 :INFO : Singular value 2.667E+00 Weight 1.000E+00 Projection 3.179E-05 :INFO : Singular value 2.217E+00 Weight 1.000E+00 Projection 4.961E-05 :INFO : Singular value 8.610E-01 Weight 1.000E+00 Projection -1.620E-05 :INFO : Singular value 2.877E-01 Weight 1.000E+00 Projection -1.004E-04 :INFO : Singular value 3.472E-02 Weight 9.999E-01 Projection -3.071E-04 :INFO : Singular value 1.306E-03 Weight 9.582E-01 Projection 6.329E-04 :RANK : ACTIVE 7.96/8 = 99.48 % :DLIM : Beta Active 9.527E-01 :TRUST: Step 9.36E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 27.41 RED 1.03 PRED 0.59 NEXT 0.24 BETA 0.95 :DIRP : |MSR1|= 5.235E-05 |PRATT|= 9.536E-05 ANGLE= 11.9 DEGREES :DIRQ : |MSR1|= 2.935E-05 |PRATT|= 4.802E-05 ANGLE= 30.0 DEGREES :DIRT : |MSR1|= 6.002E-05 |PRATT|= 1.068E-04 ANGLE= 17.7 DEGREES :MIX : MSE1 REGULARIZATION: 2.73E-04 GREED: 0.3000 Newton 1.00 0.562 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674286E-02 1.554E-07 2.802E-07 :PUP002: 0 -1 -1 3.62818105E-04 2.770E-08 -2.459E-08 :PUP003: 1 -1 0 1.79411133E-04 1.804E-08 -4.681E-09 :PUP004: 0 0 -2 -1.87418420E-03 5.721E-09 -1.273E-08 :PUP005: 0 -2 0 -3.74970333E-03 1.549E-08 -1.917E-08 :PUP006: 1 -1 -2 -3.46198980E-03 1.148E-08 -1.217E-08 :PUP007: 1 -2 -1 -6.92511022E-03 2.623E-08 -1.923E-08 :PUP008: 0 -2 -2 -7.12365974E-04 6.910E-09 6.506E-09 :PUP009: 2 -2 0 -3.56255319E-04 2.251E-09 1.540E-09 :PUP010: 0 -1 -3 2.63528563E-04 3.860E-09 8.155E-09 :PUP011: 0 -3 -1 2.63584893E-04 5.252E-09 1.007E-08 :PUP012: 1 -3 0 2.63593799E-04 4.256E-09 8.645E-09 :PDN001: 0 0 0 1.98503259E-02 1.393E-07 2.686E-07 :PDN002: 0 -1 -1 -3.35703486E-03 1.031E-07 4.501E-08 :PDN003: 1 -1 0 -1.67810636E-03 4.775E-08 1.678E-08 :PDN004: 0 0 -2 -1.64314973E-03 -2.126E-09 -1.571E-08 :PDN005: 0 -2 0 -3.28565611E-03 -1.770E-08 -5.160E-08 :PDN006: 1 -1 -2 -1.50955350E-03 -1.042E-08 -1.999E-08 :PDN007: 1 -2 -1 -3.01964853E-03 -2.388E-08 -4.455E-08 :PDN008: 0 -2 -2 -1.43039396E-04 -5.956E-09 -7.282E-09 :PDN009: 2 -2 0 -7.15380111E-05 1.267E-09 2.852E-09 :PDN010: 0 -1 -3 -2.40527788E-04 1.246E-09 1.065E-09 :PDN011: 0 -3 -1 -2.40485509E-04 -1.127E-10 -1.205E-09 :PDN012: 1 -3 0 -2.40473551E-04 2.236E-09 2.413E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577754 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE018: 18. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00593 *10**21 V / m**2 V20 TOT/SRF= 0.00514 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00297 0.00000 0.00000 -0.00297 0.00000 0.00000 0.00000 -0.00297 0.00000 0.00000 -0.00297 0.00000 0.00000 0.00000 0.00593 0.00000 0.00000 0.00593 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491682E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711869E-03 :DEN : DENSITY INTEGRAL = -1069.42381617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889590 -3.3885092 -3.3885020 -0.0716196 0.3746911 :EIG00006: 0.3746947 0.3786737 0.4693906 0.4694004 2.2955913 :EIG00011: 2.2955927 2.3128533 2.7812064 2.7812094 2.8220182 :EIG00016: 2.9712247 2.9712275 3.3893568 3.3893572 3.4123083 :EIG00021: 4.1924134 5.1679836 5.1679836 5.1797955 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081862 -3.2076931 -3.2076768 -0.0437719 0.5143892 :EIG00006: 0.5143986 0.5188634 0.6454631 0.6454872 2.3072900 :EIG00011: 2.3072940 2.3228855 2.8192045 2.8192190 2.8881284 :EIG00016: 3.0178777 3.0178919 3.4286097 3.4286109 3.4527261 :EIG00021: 4.2308806 5.2221341 5.2221341 5.2352251 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416007 -3.388556 1.00000000 :BAN00002: 2 -3.408755 -3.388503 1.00000000 :BAN00003: 3 -3.408446 -3.388299 1.00000000 :BAN00004: 4 -0.074924 0.310134 1.00000000 :BAN00005: 5 0.201873 0.386250 1.00000000 :BAN00006: 6 0.298725 0.545820 0.99969511 :BAN00007: 7 0.376047 0.546033 0.99913790 :BAN00008: 8 0.415295 0.566685 0.87631187 :BAN00009: 9 0.466416 1.224920 0.23075054 :BAN00010: 10 1.025019 2.300645 0.00000000 :BAN00011: 11 1.158812 2.311184 0.00000000 :BAN00012: 12 1.285267 2.367093 0.00000000 :BAN00013: 13 1.742932 3.318763 0.00000000 :BAN00014: 14 2.005670 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405690635 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009486 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105896 :SUM : SUM OF EIGENVALUES = -8.302594860 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207738 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207493 1.00000000 :BAN00004: 4 -0.047099 0.417277 1.00000000 :BAN00005: 5 0.323958 0.522514 1.00000000 :BAN00006: 6 0.415812 0.705001 0.88192667 :BAN00007: 7 0.516016 0.705241 0.01217791 :BAN00008: 8 0.566110 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262553 0.00000000 :BAN00010: 10 1.112099 2.311278 0.00000000 :BAN00011: 11 1.235946 2.323679 0.00000000 :BAN00012: 12 1.337947 2.389493 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405690635 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003578 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510594417 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067951499 Ry :2S 001: 2S -59.055531743 Ry :2PP001: 2P* -50.845634068 Ry :2P 001: 2P -49.931418703 Ry :3S 001: 3S -5.867708352 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067581279 Ry :2S 001: 2S -58.963704924 Ry :2PP001: 2P* -50.776050841 Ry :2P 001: 2P -49.859992132 Ry :3S 001: 3S -5.681783614 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210840 0.000000 15215.134685 15222.345524 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.011 0.000 -256.010 -303.021 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369826 TOT = 24.982237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000039 DN = 0.0000045 TOT = 0.0000084 :DIS : CHARGE DISTANCE ( 0.000005 for atom 1 spin 2) 0.000017 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.762E-06 , 3.320E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 4.266E-04 , 1.904E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 9 1.48E-01 2.48E-01 1.33E-01 2.41E+00 1.02E+00 1.18E+00 3.06E-01 1.00E+00 10 2.18E-01 5.55E-01 6.42E-01 1.94E+00 1.06E+00 4.03E-01 2.66E-02 1.00E+00 11 3.00E-01 3.39E-01 2.79E-01 3.12E+00 7.00E-01 1.21E+00 4.43E-02 1.00E+00 12 3.00E-01 2.99E-01 4.08E-01 3.72E+00 4.76E-01 7.23E-01 9.24E-03 1.00E+00 13 3.00E-01 2.40E-01 3.38E-01 7.70E+00 7.41E-01 1.16E+00 4.52E-03 1.00E+00 14 3.00E-01 5.60E-01 8.23E-01 6.62E+00 8.26E-01 8.70E-01 8.54E-04 1.00E+00 15 3.00E-01 1.60E-01 3.04E-01 1.80E+01 7.07E-01 9.92E-01 5.81E-04 1.00E+00 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 -1.00E+00 2.41E-01 -1.00E+01 1.00E+00 5.62E-01 6.00E-05 9.53E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1049E+01 0.8433E+00 0.1670E+01 0.1259E+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : SLambda= 1.2000000 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.609309E+00 0.000000E+00 5.216938E+00 3.292801E+00 7.392621E+00 0.000000E+00 2 2.201093E+00 0.000000E+00 2.202655E+00 2.178264E+00 4.893485E+00 0.000000E+00 3 1.059627E+00 0.000000E+00 8.699998E-01 1.377087E+00 2.745921E+00 0.000000E+00 4 4.292073E-01 0.000000E+00 3.020752E-01 6.495255E-01 1.187264E+00 0.000000E+00 5 1.809890E-01 0.000000E+00 1.044033E-01 3.661364E-01 6.155031E-01 0.000000E+00 6 8.553680E-02 0.000000E+00 9.526676E-02 7.778645E-02 5.315297E-03 0.000000E+00 7 1.088729E-03 0.000000E+00 9.185084E-03 5.513159E-02 1.766102E-01 0.000000E+00 8 2.616585E-02 0.000000E+00 3.326559E-04 3.267966E-03 9.489983E-02 0.000000E+00 :INFO : Singular value 7.432E+00 Weight 1.000E+00 Projection -5.104E-06 :INFO : Singular value 4.893E+00 Weight 1.000E+00 Projection 6.645E-06 :INFO : Singular value 2.761E+00 Weight 1.000E+00 Projection 9.348E-06 :INFO : Singular value 1.185E+00 Weight 1.000E+00 Projection -1.304E-05 :INFO : Singular value 6.121E-01 Weight 1.000E+00 Projection 8.365E-06 :INFO : Singular value 1.769E-01 Weight 1.000E+00 Projection -9.603E-06 :INFO : Singular value 9.463E-02 Weight 1.000E+00 Projection -1.137E-05 :INFO : Singular value 5.304E-03 Weight 9.962E-01 Projection 7.235E-05 :RANK : ACTIVE 8.00/8 = 99.95 % :TRUST: Step 1.70E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 27.78 RED 0.27 PRED 0.24 NEXT 0.55 :DIRP : |MSR1|= 6.530E-06 |PRATT|= 2.405E-05 ANGLE= 19.9 DEGREES :DIRQ : |MSR1|= 5.114E-06 |PRATT|= 1.707E-05 ANGLE= 30.2 DEGREES :DIRT : |MSR1|= 8.294E-06 |PRATT|= 2.949E-05 ANGLE= 24.2 DEGREES :MIX : MSE1 REGULARIZATION: 3.29E-04 GREED: 0.3000 Newton 1.00 0.281 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017765 :CTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369826 TOT = 24.982235 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674168E-02 -1.180E-08 -5.906E-08 :PUP002: 0 -1 -1 3.62796020E-04 -2.209E-08 -3.194E-08 :PUP003: 1 -1 0 1.79401660E-04 -9.473E-09 -1.028E-08 :PUP004: 0 0 -2 -1.87418867E-03 -4.463E-09 -6.781E-09 :PUP005: 0 -2 0 -3.74971119E-03 -7.865E-09 -8.315E-09 :PUP006: 1 -1 -2 -3.46199311E-03 -3.315E-09 -1.070E-10 :PUP007: 1 -2 -1 -6.92511609E-03 -5.872E-09 3.010E-09 :PUP008: 0 -2 -2 -7.12365709E-04 2.648E-10 2.405E-09 :PUP009: 2 -2 0 -3.56255523E-04 -2.043E-10 -5.425E-10 :PUP010: 0 -1 -3 2.63528152E-04 -4.108E-10 -2.344E-09 :PUP011: 0 -3 -1 2.63584794E-04 -9.888E-11 -9.394E-10 :PUP012: 1 -3 0 2.63593476E-04 -3.230E-10 -2.267E-09 :PDN001: 0 0 0 1.98503055E-02 -2.041E-08 -7.560E-08 :PDN002: 0 -1 -1 -3.35704321E-03 -8.349E-09 -5.632E-09 :PDN003: 1 -1 0 -1.67811144E-03 -5.081E-09 -2.514E-09 :PDN004: 0 0 -2 -1.64315110E-03 -1.373E-09 -1.009E-09 :PDN005: 0 -2 0 -3.28566210E-03 -5.997E-09 -7.791E-09 :PDN006: 1 -1 -2 -1.50955500E-03 -1.499E-09 4.279E-11 :PDN007: 1 -2 -1 -3.01965218E-03 -3.654E-09 -8.265E-10 :PDN008: 0 -2 -2 -1.43039990E-04 -5.940E-10 -6.766E-10 :PDN009: 2 -2 0 -7.15372596E-05 7.515E-10 1.877E-09 :PDN010: 0 -1 -3 -2.40527217E-04 5.712E-10 1.839E-09 :PDN011: 0 -3 -1 -2.40485361E-04 1.478E-10 6.274E-10 :PDN012: 1 -3 0 -2.40472805E-04 7.463E-10 1.806E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577344 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE019: 19. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00595 *10**21 V / m**2 V20 TOT/SRF= 0.00515 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00297 0.00000 0.00000 -0.00297 0.00000 0.00000 0.00000 -0.00297 0.00000 0.00000 -0.00297 0.00000 0.00000 0.00000 0.00595 0.00000 0.00000 0.00595 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491693E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711880E-03 :DEN : DENSITY INTEGRAL = -1069.42381073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889589 -3.3885091 -3.3885019 -0.0716198 0.3746911 :EIG00006: 0.3746948 0.3786738 0.4693906 0.4694005 2.2955910 :EIG00011: 2.2955924 2.3128530 2.7812062 2.7812092 2.8220180 :EIG00016: 2.9712244 2.9712272 3.3893565 3.3893569 3.4123081 :EIG00021: 4.1924131 5.1679832 5.1679833 5.1797951 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081861 -3.2076930 -3.2076767 -0.0437720 0.5143893 :EIG00006: 0.5143987 0.5188635 0.6454632 0.6454873 2.3072899 :EIG00011: 2.3072938 2.3228853 2.8192044 2.8192188 2.8881283 :EIG00016: 3.0178776 3.0178918 3.4286095 3.4286108 3.4527260 :EIG00021: 4.2308805 5.2221339 5.2221339 5.2352249 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416007 -3.388556 1.00000000 :BAN00002: 2 -3.408755 -3.388503 1.00000000 :BAN00003: 3 -3.408446 -3.388299 1.00000000 :BAN00004: 4 -0.074925 0.310134 1.00000000 :BAN00005: 5 0.201873 0.386250 1.00000000 :BAN00006: 6 0.298725 0.545820 0.99969505 :BAN00007: 7 0.376047 0.546033 0.99913775 :BAN00008: 8 0.415295 0.566685 0.87630590 :BAN00009: 9 0.466416 1.224919 0.23074905 :BAN00010: 10 1.025019 2.300644 0.00000000 :BAN00011: 11 1.158812 2.311184 0.00000000 :BAN00012: 12 1.285266 2.367093 0.00000000 :BAN00013: 13 1.742932 3.318762 0.00000000 :BAN00014: 14 2.005670 3.318762 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405684580 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009481 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105889 :SUM : SUM OF EIGENVALUES = -8.302598563 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207738 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047100 0.417277 1.00000000 :BAN00005: 5 0.323958 0.522514 1.00000000 :BAN00006: 6 0.415812 0.705001 0.88192502 :BAN00007: 7 0.516016 0.705241 0.01217732 :BAN00008: 8 0.566110 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262553 0.00000000 :BAN00010: 10 1.112099 2.311278 0.00000000 :BAN00011: 11 1.235946 2.323679 0.00000000 :BAN00012: 12 1.337947 2.389493 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405684580 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003578 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894103 :SUM : SUM OF EIGENVALUES = -8.510595302 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067952445 Ry :2S 001: 2S -59.055532256 Ry :2PP001: 2P* -50.845634656 Ry :2P 001: 2P -49.931419284 Ry :3S 001: 3S -5.867708226 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067582207 Ry :2S 001: 2S -58.963705462 Ry :2PP001: 2P* -50.776051440 Ry :2P 001: 2P -49.859992726 Ry :3S 001: 3S -5.681783504 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210839 0.000000 15215.134697 15222.345535 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.011 0.000 -256.010 -303.021 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612404 DN = 11.369824 TOT = 24.982227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017765 :OTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369826 TOT = 24.982235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000085 DN = 0.0000030 TOT = 0.0000114 :DIS : CHARGE DISTANCE ( 0.000008 for atom 1 spin 1) 0.000023 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.706E-06 , 6.984E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 5.109E-04 , 2.281E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 10 2.18E-01 5.55E-01 6.42E-01 1.94E+00 1.06E+00 4.03E-01 2.66E-02 1.00E+00 11 3.00E-01 3.39E-01 2.79E-01 3.12E+00 7.00E-01 1.21E+00 4.43E-02 1.00E+00 12 3.00E-01 2.99E-01 4.08E-01 3.72E+00 4.76E-01 7.23E-01 9.24E-03 1.00E+00 13 3.00E-01 2.40E-01 3.38E-01 7.70E+00 7.41E-01 1.16E+00 4.52E-03 1.00E+00 14 3.00E-01 5.60E-01 8.23E-01 6.62E+00 8.26E-01 8.70E-01 8.54E-04 1.00E+00 15 3.00E-01 1.60E-01 3.04E-01 1.80E+01 7.07E-01 9.92E-01 5.81E-04 1.00E+00 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 -1.00E+00 5.50E-01 -1.00E+01 1.00E+00 2.81E-01 8.29E-06 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1033E+01 0.8437E+00 0.1707E+01 0.1257E+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : SLambda= 1.2000000 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.944215E+00 0.000000E+00 4.521797E+00 2.860046E+00 5.970738E+00 0.000000E+00 2 2.010560E+00 0.000000E+00 2.219067E+00 1.871933E+00 4.449537E+00 0.000000E+00 3 1.013872E+00 0.000000E+00 1.147423E+00 1.533213E+00 2.764752E+00 0.000000E+00 4 6.261022E-01 0.000000E+00 3.170539E-01 1.031612E+00 1.971941E+00 0.000000E+00 5 2.944659E-01 0.000000E+00 2.140983E-01 4.652991E-01 8.363693E-01 0.000000E+00 6 7.746507E-02 0.000000E+00 9.427175E-02 1.172620E-01 7.844021E-02 0.000000E+00 7 1.318518E-02 0.000000E+00 1.137970E-02 7.788040E-02 1.928045E-01 0.000000E+00 8 3.871374E-02 0.000000E+00 3.866216E-03 4.275518E-02 1.577132E-01 0.000000E+00 :INFO : Singular value 6.119E+00 Weight 1.000E+00 Projection 1.517E-05 :INFO : Singular value 4.484E+00 Weight 1.000E+00 Projection 1.259E-05 :INFO : Singular value 2.883E+00 Weight 1.000E+00 Projection -1.995E-05 :INFO : Singular value 1.864E+00 Weight 1.000E+00 Projection 7.466E-06 :INFO : Singular value 8.350E-01 Weight 1.000E+00 Projection 1.225E-05 :INFO : Singular value 2.021E-01 Weight 1.000E+00 Projection 1.665E-05 :INFO : Singular value 1.493E-01 Weight 1.000E+00 Projection 3.608E-06 :INFO : Singular value 7.774E-02 Weight 1.000E+00 Projection 7.887E-06 :RANK : ACTIVE 8.00/8 = 100.00 % :TRUST: Step 5.45E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 24.66 RED 1.80 PRED 0.55 NEXT 0.26 :DIRP : |MSR1|= 1.365E-05 |PRATT|= 4.488E-05 ANGLE= 17.1 DEGREES :DIRQ : |MSR1|= 7.762E-06 |PRATT|= 2.045E-05 ANGLE= 39.5 DEGREES :DIRT : |MSR1|= 1.570E-05 |PRATT|= 4.932E-05 ANGLE= 23.9 DEGREES :MIX : MSE1 REGULARIZATION: 2.86E-04 GREED: 0.2659 Newton 1.00 0.318 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017767 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674636E-02 4.684E-08 1.521E-07 :PUP002: 0 -1 -1 3.62818093E-04 2.207E-08 -1.796E-08 :PUP003: 1 -1 0 1.79414436E-04 1.278E-08 -4.493E-09 :PUP004: 0 0 -2 -1.87418922E-03 -5.572E-10 -1.806E-08 :PUP005: 0 -2 0 -3.74971050E-03 6.938E-10 -3.157E-08 :PUP006: 1 -1 -2 -3.46199359E-03 -4.798E-10 -2.712E-08 :PUP007: 1 -2 -1 -6.92511588E-03 2.136E-10 -5.159E-08 :PUP008: 0 -2 -2 -7.12364533E-04 1.176E-09 -1.606E-09 :PUP009: 2 -2 0 -3.56255518E-04 5.339E-12 -2.333E-09 :PUP010: 0 -1 -3 2.63529092E-04 9.401E-10 3.925E-09 :PUP011: 0 -3 -1 2.63586229E-04 1.435E-09 5.094E-09 :PUP012: 1 -3 0 2.63594423E-04 9.471E-10 3.891E-09 :PDN001: 0 0 0 1.98503443E-02 3.875E-08 1.315E-07 :PDN002: 0 -1 -1 -3.35702743E-03 1.578E-08 -3.267E-08 :PDN003: 1 -1 0 -1.67810356E-03 7.880E-09 -1.521E-08 :PDN004: 0 0 -2 -1.64315275E-03 -1.649E-09 -1.335E-08 :PDN005: 0 -2 0 -3.28566734E-03 -5.237E-09 -2.944E-08 :PDN006: 1 -1 -2 -1.50955666E-03 -1.664E-09 -1.250E-08 :PDN007: 1 -2 -1 -3.01965588E-03 -3.701E-09 -2.528E-08 :PDN008: 0 -2 -2 -1.43040762E-04 -7.722E-10 -2.313E-09 :PDN009: 2 -2 0 -7.15368900E-05 3.695E-10 1.225E-10 :PDN010: 0 -1 -3 -2.40527105E-04 1.118E-10 -2.757E-10 :PDN011: 0 -3 -1 -2.40485634E-04 -2.726E-10 -1.152E-09 :PDN012: 1 -3 0 -2.40472689E-04 1.159E-10 -5.161E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577881 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE020: 20. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00595 *10**21 V / m**2 V20 TOT/SRF= 0.00515 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00297 0.00000 0.00000 -0.00297 0.00000 0.00000 0.00000 -0.00297 0.00000 0.00000 -0.00297 0.00000 0.00000 0.00000 0.00595 0.00000 0.00000 0.00595 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491693E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711885E-03 :DEN : DENSITY INTEGRAL = -1069.42381680 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889586 -3.3885088 -3.3885016 -0.0716191 0.3746915 :EIG00006: 0.3746952 0.3786742 0.4693910 0.4694009 2.2955918 :EIG00011: 2.2955932 2.3128538 2.7812069 2.7812099 2.8220187 :EIG00016: 2.9712251 2.9712280 3.3893572 3.3893576 3.4123087 :EIG00021: 4.1924139 5.1679841 5.1679841 5.1797959 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081860 -3.2076929 -3.2076766 -0.0437711 0.5143896 :EIG00006: 0.5143990 0.5188638 0.6454635 0.6454876 2.3072908 :EIG00011: 2.3072948 2.3228863 2.8192053 2.8192197 2.8881292 :EIG00016: 3.0178785 3.0178927 3.4286103 3.4286115 3.4527267 :EIG00021: 4.2308814 5.2221349 5.2221349 5.2352259 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388556 1.00000000 :BAN00002: 2 -3.408755 -3.388502 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074924 0.310134 1.00000000 :BAN00005: 5 0.201873 0.386250 1.00000000 :BAN00006: 6 0.298725 0.545820 0.99969511 :BAN00007: 7 0.376048 0.546034 0.99913790 :BAN00008: 8 0.415296 0.566686 0.87631192 :BAN00009: 9 0.466416 1.224920 0.23075053 :BAN00010: 10 1.025020 2.300645 0.00000000 :BAN00011: 11 1.158813 2.311185 0.00000000 :BAN00012: 12 1.285267 2.367094 0.00000000 :BAN00013: 13 1.742933 3.318763 0.00000000 :BAN00014: 14 2.005670 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405695012 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009479 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105896 :SUM : SUM OF EIGENVALUES = -8.302591209 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207738 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047099 0.417278 1.00000000 :BAN00005: 5 0.323959 0.522514 1.00000000 :BAN00006: 6 0.415812 0.705001 0.88192657 :BAN00007: 7 0.516017 0.705241 0.01217797 :BAN00008: 8 0.566110 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262554 0.00000000 :BAN00010: 10 1.112099 2.311279 0.00000000 :BAN00011: 11 1.235946 2.323680 0.00000000 :BAN00012: 12 1.337947 2.389493 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405695012 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003572 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510592275 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067951985 Ry :2S 001: 2S -59.055532242 Ry :2PP001: 2P* -50.845634613 Ry :2P 001: 2P -49.931419244 Ry :3S 001: 3S -5.867707935 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067581725 Ry :2S 001: 2S -58.963705611 Ry :2PP001: 2P* -50.776051511 Ry :2P 001: 2P -49.859992803 Ry :3S 001: 3S -5.681783446 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210838 0.000000 15215.134695 15222.345533 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369826 TOT = 24.982238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017767 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000053 DN = 0.0000033 TOT = 0.0000086 :DIS : CHARGE DISTANCE ( 0.000005 for atom 1 spin 1) 0.000017 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 2.619E-06 , 4.936E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 3.677E-04 , 1.642E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 11 3.00E-01 3.39E-01 2.79E-01 3.12E+00 7.00E-01 1.21E+00 4.43E-02 1.00E+00 12 3.00E-01 2.99E-01 4.08E-01 3.72E+00 4.76E-01 7.23E-01 9.24E-03 1.00E+00 13 3.00E-01 2.40E-01 3.38E-01 7.70E+00 7.41E-01 1.16E+00 4.52E-03 1.00E+00 14 3.00E-01 5.60E-01 8.23E-01 6.62E+00 8.26E-01 8.70E-01 8.54E-04 1.00E+00 15 3.00E-01 1.60E-01 3.04E-01 1.80E+01 7.07E-01 9.92E-01 5.81E-04 1.00E+00 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 -1.00E+00 2.64E-01 -1.00E+01 1.00E+00 3.18E-01 1.57E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9171E+00 0.8609E+00 0.1730E+01 0.9351E+00 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : SLambda= 1.1615135 Max 1.1615135 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.010828E+00 0.000000E+00 3.573857E+00 4.087464E+00 7.349475E+00 0.000000E+00 2 1.554815E+00 0.000000E+00 1.510919E+00 1.606224E+00 3.518948E+00 0.000000E+00 3 1.030288E+00 0.000000E+00 1.054141E+00 1.046784E+00 2.263313E+00 0.000000E+00 4 3.202236E-01 0.000000E+00 2.829972E-01 6.322000E-01 1.081342E+00 0.000000E+00 5 3.360295E-01 0.000000E+00 1.952278E-01 3.803163E-01 7.583372E-01 0.000000E+00 6 8.244456E-02 0.000000E+00 8.601859E-02 1.515836E-01 1.890703E-01 0.000000E+00 7 5.313673E-02 0.000000E+00 2.528490E-02 8.724297E-02 2.470223E-01 0.000000E+00 8 2.793476E-03 0.000000E+00 5.282552E-04 8.184567E-03 1.521305E-02 0.000000E+00 :INFO : Singular value 7.437E+00 Weight 1.000E+00 Projection -1.124E-05 :INFO : Singular value 3.523E+00 Weight 1.000E+00 Projection 5.595E-06 :INFO : Singular value 2.266E+00 Weight 1.000E+00 Projection -2.319E-06 :INFO : Singular value 1.079E+00 Weight 1.000E+00 Projection -1.136E-05 :INFO : Singular value 7.585E-01 Weight 1.000E+00 Projection -5.898E-06 :INFO : Singular value 2.454E-01 Weight 1.000E+00 Projection -3.129E-05 :INFO : Singular value 1.885E-01 Weight 1.000E+00 Projection -1.174E-05 :INFO : Singular value 1.517E-02 Weight 9.993E-01 Projection -3.961E-05 :RANK : ACTIVE 8.00/8 = 99.99 % :DLIM : Beta Active 7.953E-01 :TRUST: Step 5.95E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 22.00 RED 0.71 PRED 0.26 NEXT 0.21 BETA 0.80 :DIRP : |MSR1|= 5.939E-06 |PRATT|= 2.831E-05 ANGLE= 38.0 DEGREES :DIRQ : |MSR1|= 5.108E-06 |PRATT|= 1.472E-05 ANGLE= 56.4 DEGREES :DIRT : |MSR1|= 7.833E-06 |PRATT|= 3.191E-05 ANGLE= 45.8 DEGREES :MIX : MSE1 REGULARIZATION: 4.09E-04 GREED: 0.2893 Newton 1.00 0.245 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017767 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674535E-02 -1.009E-08 -9.678E-08 :PUP002: 0 -1 -1 3.62784472E-04 -3.362E-08 -3.317E-08 :PUP003: 1 -1 0 1.79399872E-04 -1.456E-08 -1.371E-08 :PUP004: 0 0 -2 -1.87419609E-03 -6.865E-09 -1.952E-09 :PUP005: 0 -2 0 -3.74972214E-03 -1.164E-08 -9.067E-10 :PUP006: 1 -1 -2 -3.46200024E-03 -6.649E-09 4.094E-09 :PUP007: 1 -2 -1 -6.92512802E-03 -1.214E-08 9.744E-09 :PUP008: 0 -2 -2 -7.12364599E-04 -6.588E-11 1.289E-09 :PUP009: 2 -2 0 -3.56256308E-04 -7.901E-10 -4.761E-10 :PUP010: 0 -1 -3 2.63528830E-04 -2.625E-10 -3.048E-09 :PUP011: 0 -3 -1 2.63586539E-04 3.091E-10 -2.234E-09 :PUP012: 1 -3 0 2.63594184E-04 -2.392E-10 -3.062E-09 :PDN001: 0 0 0 1.98503230E-02 -2.126E-08 -1.060E-07 :PDN002: 0 -1 -1 -3.35704774E-03 -2.031E-08 -1.107E-08 :PDN003: 1 -1 0 -1.67811376E-03 -1.020E-08 -5.157E-09 :PDN004: 0 0 -2 -1.64315532E-03 -2.569E-09 2.926E-09 :PDN005: 0 -2 0 -3.28567456E-03 -7.226E-09 4.100E-09 :PDN006: 1 -1 -2 -1.50955866E-03 -2.002E-09 3.740E-09 :PDN007: 1 -2 -1 -3.01966015E-03 -4.271E-09 7.377E-09 :PDN008: 0 -2 -2 -1.43041134E-04 -3.718E-10 4.718E-10 :PDN009: 2 -2 0 -7.15362661E-05 6.240E-10 1.034E-09 :PDN010: 0 -1 -3 -2.40526597E-04 5.083E-10 1.355E-09 :PDN011: 0 -3 -1 -2.40485609E-04 2.418E-11 7.593E-10 :PDN012: 1 -3 0 -2.40472233E-04 4.557E-10 1.159E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577345 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE021: 21. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00593 *10**21 V / m**2 V20 TOT/SRF= 0.00514 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00593 0.00000 0.00000 0.00593 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491705E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711895E-03 :DEN : DENSITY INTEGRAL = -1069.42380971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889584 -3.3885086 -3.3885014 -0.0716192 0.3746917 :EIG00006: 0.3746953 0.3786743 0.4693912 0.4694010 2.2955916 :EIG00011: 2.2955930 2.3128536 2.7812068 2.7812098 2.8220186 :EIG00016: 2.9712250 2.9712278 3.3893570 3.3893574 3.4123086 :EIG00021: 4.1924137 5.1679838 5.1679839 5.1797957 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081858 -3.2076927 -3.2076765 -0.0437712 0.5143897 :EIG00006: 0.5143991 0.5188639 0.6454636 0.6454877 2.3072907 :EIG00011: 2.3072947 2.3228862 2.8192052 2.8192196 2.8881291 :EIG00016: 3.0178784 3.0178926 3.4286102 3.4286114 3.4527266 :EIG00021: 4.2308812 5.2221347 5.2221348 5.2352258 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388555 1.00000000 :BAN00002: 2 -3.408755 -3.388502 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074924 0.310135 1.00000000 :BAN00005: 5 0.201873 0.386250 1.00000000 :BAN00006: 6 0.298725 0.545821 0.99969511 :BAN00007: 7 0.376048 0.546034 0.99913790 :BAN00008: 8 0.415296 0.566686 0.87631169 :BAN00009: 9 0.466417 1.224920 0.23075056 :BAN00010: 10 1.025020 2.300645 0.00000000 :BAN00011: 11 1.158813 2.311184 0.00000000 :BAN00012: 12 1.285267 2.367094 0.00000000 :BAN00013: 13 1.742933 3.318763 0.00000000 :BAN00014: 14 2.005670 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405696462 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009480 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302590237 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207738 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047099 0.417278 1.00000000 :BAN00005: 5 0.323959 0.522514 1.00000000 :BAN00006: 6 0.415813 0.705001 0.88192676 :BAN00007: 7 0.516017 0.705241 0.01217798 :BAN00008: 8 0.566110 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262554 0.00000000 :BAN00010: 10 1.112099 2.311279 0.00000000 :BAN00011: 11 1.235946 2.323680 0.00000000 :BAN00012: 12 1.337947 2.389493 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405696462 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003561 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510591540 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953726 Ry :2S 001: 2S -59.055532835 Ry :2PP001: 2P* -50.845635361 Ry :2P 001: 2P -49.931419979 Ry :3S 001: 3S -5.867707734 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583454 Ry :2S 001: 2S -58.963706229 Ry :2PP001: 2P* -50.776052273 Ry :2P 001: 2P -49.859993553 Ry :3S 001: 3S -5.681783281 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210839 0.000000 15215.134719 15222.345557 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369826 TOT = 24.982237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017767 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000039 DN = 0.0000013 TOT = 0.0000051 :DIS : CHARGE DISTANCE ( 0.000004 for atom 1 spin 1) 0.000010 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 2.049E-06 , 3.862E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.607E-04 , 1.164E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 12 3.00E-01 2.99E-01 4.08E-01 3.72E+00 4.76E-01 7.23E-01 9.24E-03 1.00E+00 13 3.00E-01 2.40E-01 3.38E-01 7.70E+00 7.41E-01 1.16E+00 4.52E-03 1.00E+00 14 3.00E-01 5.60E-01 8.23E-01 6.62E+00 8.26E-01 8.70E-01 8.54E-04 1.00E+00 15 3.00E-01 1.60E-01 3.04E-01 1.80E+01 7.07E-01 9.92E-01 5.81E-04 1.00E+00 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 -1.00E+00 2.14E-01 -1.00E+01 1.00E+00 2.45E-01 7.83E-06 7.95E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9344E+00 0.8826E+00 0.1717E+01 0.9536E+00 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : SLambda= 1.1573070 Max 1.1573070 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.525507E+00 0.000000E+00 3.146220E+00 3.459676E+00 6.082750E+00 0.000000E+00 2 1.696983E+00 0.000000E+00 1.806924E+00 1.661766E+00 3.601002E+00 0.000000E+00 3 1.183615E+00 0.000000E+00 1.021748E+00 1.386821E+00 3.004895E+00 0.000000E+00 4 6.311970E-01 0.000000E+00 6.436858E-01 7.408371E-01 1.450956E+00 0.000000E+00 5 2.889296E-01 0.000000E+00 2.040179E-01 5.137299E-01 8.965928E-01 0.000000E+00 6 2.049924E-01 0.000000E+00 1.616470E-01 1.835246E-01 4.450185E-01 0.000000E+00 7 2.184588E-04 0.000000E+00 7.557172E-04 5.330506E-02 6.409157E-04 0.000000E+00 8 7.209645E-03 0.000000E+00 2.201249E-04 3.402353E-04 8.537385E-02 0.000000E+00 :INFO : Singular value 6.168E+00 Weight 1.000E+00 Projection -8.631E-06 :INFO : Singular value 3.600E+00 Weight 1.000E+00 Projection -2.972E-07 :INFO : Singular value 3.011E+00 Weight 1.000E+00 Projection 6.488E-06 :INFO : Singular value 1.450E+00 Weight 1.000E+00 Projection 1.133E-06 :INFO : Singular value 8.974E-01 Weight 1.000E+00 Projection -9.522E-06 :INFO : Singular value 4.443E-01 Weight 1.000E+00 Projection -1.934E-06 :INFO : Singular value 8.421E-02 Weight 1.000E+00 Projection -1.599E-05 :INFO : Singular value 6.405E-04 Weight 7.742E-01 Projection -3.926E-05 :RANK : ACTIVE 7.77/8 = 97.18 % :DLIM : Beta Active 7.157E-01 :TRUST: Step 5.04E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 19.06 RED 0.76 PRED 0.21 NEXT 0.29 BETA 0.72 :DIRP : |MSR1|= 1.876E-06 |PRATT|= 1.919E-05 ANGLE= 21.8 DEGREES :DIRQ : |MSR1|= 1.511E-06 |PRATT|= 1.044E-05 ANGLE= 50.1 DEGREES :DIRT : |MSR1|= 2.409E-06 |PRATT|= 2.184E-05 ANGLE= 34.2 DEGREES :MIX : MSE1 REGULARIZATION: 3.46E-04 GREED: 0.3000 Newton 1.00 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674476E-02 -5.982E-09 -7.939E-08 :PUP002: 0 -1 -1 3.62777702E-04 -6.770E-09 -5.281E-09 :PUP003: 1 -1 0 1.79396950E-04 -2.922E-09 -2.070E-09 :PUP004: 0 0 -2 -1.87419686E-03 -7.660E-10 4.701E-09 :PUP005: 0 -2 0 -3.74972314E-03 -9.986E-10 1.021E-08 :PUP006: 1 -1 -2 -3.46200038E-03 -1.398E-10 1.089E-08 :PUP007: 1 -2 -1 -6.92512805E-03 -2.400E-11 2.213E-08 :PUP008: 0 -2 -2 -7.12364381E-04 2.176E-10 1.720E-09 :PUP009: 2 -2 0 -3.56256421E-04 -1.134E-10 4.885E-10 :PUP010: 0 -1 -3 2.63528634E-04 -1.962E-10 -2.382E-09 :PUP011: 0 -3 -1 2.63586501E-04 -3.736E-11 -2.127E-09 :PUP012: 1 -3 0 2.63593980E-04 -2.045E-10 -2.411E-09 :PDN001: 0 0 0 1.98503144E-02 -8.607E-09 -7.934E-08 :PDN002: 0 -1 -1 -3.35705169E-03 -3.945E-09 5.257E-09 :PDN003: 1 -1 0 -1.67811624E-03 -2.481E-09 1.585E-09 :PDN004: 0 0 -2 -1.64315498E-03 3.414E-10 5.862E-09 :PDN005: 0 -2 0 -3.28567470E-03 -1.317E-10 1.054E-08 :PDN006: 1 -1 -2 -1.50955822E-03 4.479E-10 6.348E-09 :PDN007: 1 -2 -1 -3.01965941E-03 7.432E-10 1.246E-08 :PDN008: 0 -2 -2 -1.43041198E-04 -6.414E-11 7.764E-10 :PDN009: 2 -2 0 -7.15360094E-05 2.567E-10 8.086E-10 :PDN010: 0 -1 -3 -2.40526401E-04 1.959E-10 8.575E-10 :PDN011: 0 -3 -1 -2.40485572E-04 3.780E-11 6.134E-10 :PDN012: 1 -3 0 -2.40472042E-04 1.909E-10 8.312E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577344 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE022: 22. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491707E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711895E-03 :DEN : DENSITY INTEGRAL = -1069.42380830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 130 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889584 -3.3885085 -3.3885014 -0.0716193 0.3746916 :EIG00006: 0.3746953 0.3786743 0.4693912 0.4694010 2.2955915 :EIG00011: 2.2955929 2.3128535 2.7812066 2.7812096 2.8220185 :EIG00016: 2.9712249 2.9712277 3.3893569 3.3893573 3.4123085 :EIG00021: 4.1924135 5.1679837 5.1679837 5.1797956 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081858 -3.2076927 -3.2076765 -0.0437713 0.5143897 :EIG00006: 0.5143991 0.5188639 0.6454636 0.6454877 2.3072906 :EIG00011: 2.3072945 2.3228860 2.8192051 2.8192195 2.8881290 :EIG00016: 3.0178783 3.0178925 3.4286101 3.4286113 3.4527265 :EIG00021: 4.2308811 5.2221346 5.2221346 5.2352257 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388555 1.00000000 :BAN00002: 2 -3.408755 -3.388502 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074924 0.310135 1.00000000 :BAN00005: 5 0.201873 0.386250 1.00000000 :BAN00006: 6 0.298725 0.545821 0.99969505 :BAN00007: 7 0.376048 0.546034 0.99913775 :BAN00008: 8 0.415296 0.566686 0.87630585 :BAN00009: 9 0.466417 1.224920 0.23074905 :BAN00010: 10 1.025020 2.300645 0.00000000 :BAN00011: 11 1.158813 2.311184 0.00000000 :BAN00012: 12 1.285267 2.367094 0.00000000 :BAN00013: 13 1.742933 3.318763 0.00000000 :BAN00014: 14 2.005670 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405689782 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009481 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105889 :SUM : SUM OF EIGENVALUES = -8.302594400 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207738 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047099 0.417278 1.00000000 :BAN00005: 5 0.323959 0.522514 1.00000000 :BAN00006: 6 0.415813 0.705001 0.88192507 :BAN00007: 7 0.516017 0.705241 0.01217739 :BAN00008: 8 0.566110 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262553 0.00000000 :BAN00010: 10 1.112099 2.311279 0.00000000 :BAN00011: 11 1.235946 2.323680 0.00000000 :BAN00012: 12 1.337947 2.389493 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405689782 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003559 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894104 :SUM : SUM OF EIGENVALUES = -8.510592795 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954072 Ry :2S 001: 2S -59.055532899 Ry :2PP001: 2P* -50.845635459 Ry :2P 001: 2P -49.931420073 Ry :3S 001: 3S -5.867707711 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583798 Ry :2S 001: 2S -58.963706286 Ry :2PP001: 2P* -50.776052365 Ry :2P 001: 2P -49.859993642 Ry :3S 001: 3S -5.681783245 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210837 0.000000 15215.134723 15222.345560 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.011 0.000 -256.010 -303.021 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612404 DN = 11.369824 TOT = 24.982228 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000054 DN = 0.0000012 TOT = 0.0000067 :DIS : CHARGE DISTANCE ( 0.000005 for atom 1 spin 1) 0.000013 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.026E-06 , 5.703E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 3.719E-04 , 1.660E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 13 3.00E-01 2.40E-01 3.38E-01 7.70E+00 7.41E-01 1.16E+00 4.52E-03 1.00E+00 14 3.00E-01 5.60E-01 8.23E-01 6.62E+00 8.26E-01 8.70E-01 8.54E-04 1.00E+00 15 3.00E-01 1.60E-01 3.04E-01 1.80E+01 7.07E-01 9.92E-01 5.81E-04 1.00E+00 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 -1.00E+00 2.93E-01 -1.00E+01 1.00E+00 1.10E-01 2.41E-06 7.16E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8540E+00 0.7962E+00 0.1747E+01 0.9172E+00 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : SLambda= 1.2559164 Max 1.2559164 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.499277E+00 0.000000E+00 3.477400E+00 4.133204E+00 6.557212E+00 0.000000E+00 2 1.249849E+00 0.000000E+00 1.241369E+00 1.453180E+00 2.834473E+00 0.000000E+00 3 6.034888E-01 0.000000E+00 6.581824E-01 1.357404E+00 2.742732E+00 0.000000E+00 4 3.994667E-01 0.000000E+00 2.947891E-01 7.619429E-01 1.504178E+00 0.000000E+00 5 3.182625E-01 0.000000E+00 1.596204E-01 2.285475E-01 6.331031E-01 0.000000E+00 6 1.976986E-02 0.000000E+00 2.760909E-03 6.504315E-02 1.202222E-01 0.000000E+00 7 1.021099E-04 0.000000E+00 4.154984E-04 5.115357E-04 3.943770E-04 0.000000E+00 8 4.646791E-04 0.000000E+00 5.895018E-05 1.667731E-04 1.155188E-03 0.000000E+00 :INFO : Singular value 6.960E+00 Weight 1.000E+00 Projection 1.129E-05 :INFO : Singular value 2.967E+00 Weight 1.000E+00 Projection 9.656E-07 :INFO : Singular value 2.499E+00 Weight 1.000E+00 Projection -9.733E-06 :INFO : Singular value 1.503E+00 Weight 1.000E+00 Projection -2.011E-06 :INFO : Singular value 6.312E-01 Weight 1.000E+00 Projection 1.013E-06 :INFO : Singular value 1.193E-01 Weight 1.000E+00 Projection 1.190E-05 :INFO : Singular value 1.155E-03 Weight 8.866E-01 Projection -2.196E-05 :INFO : Singular value 3.941E-04 Weight 4.762E-01 Projection -3.076E-06 :RANK : ACTIVE 7.36/8 = 92.03 % :DLIM : Beta Active 6.442E-01 :TRUST: Step 4.38E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 16.92 RED 1.46 PRED 0.29 NEXT 0.36 BETA 0.64 :DIRP : |MSR1|= 1.124E-06 |PRATT|= 2.515E-05 ANGLE= 11.5 DEGREES :DIRQ : |MSR1|= 9.448E-07 |PRATT|= 1.489E-05 ANGLE= 47.9 DEGREES :DIRT : |MSR1|= 1.468E-06 |PRATT|= 2.922E-05 ANGLE= 30.1 DEGREES :MIX : MSE1 REGULARIZATION: 4.13E-04 GREED: 0.2604 Newton 1.00 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017767 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674533E-02 5.791E-09 1.205E-07 :PUP002: 0 -1 -1 3.62776692E-04 -1.010E-09 -3.006E-09 :PUP003: 1 -1 0 1.79396599E-04 -3.507E-10 -1.345E-09 :PUP004: 0 0 -2 -1.87419773E-03 -8.725E-10 -9.917E-09 :PUP005: 0 -2 0 -3.74972471E-03 -1.564E-09 -1.964E-08 :PUP006: 1 -1 -2 -3.46200168E-03 -1.301E-09 -1.912E-08 :PUP007: 1 -2 -1 -6.92513057E-03 -2.527E-09 -3.819E-08 :PUP008: 0 -2 -2 -7.12364499E-04 -1.178E-10 -2.524E-09 :PUP009: 2 -2 0 -3.56256565E-04 -1.440E-10 -1.352E-09 :PUP010: 0 -1 -3 2.63528781E-04 1.473E-10 3.467E-09 :PUP011: 0 -3 -1 2.63586705E-04 2.043E-10 3.512E-09 :PUP012: 1 -3 0 2.63594117E-04 1.374E-10 3.433E-09 :PDN001: 0 0 0 1.98503186E-02 4.223E-09 1.130E-07 :PDN002: 0 -1 -1 -3.35705466E-03 -2.971E-09 -2.268E-08 :PDN003: 1 -1 0 -1.67811817E-03 -1.931E-09 -1.221E-08 :PDN004: 0 0 -2 -1.64315525E-03 -2.693E-10 -8.140E-09 :PDN005: 0 -2 0 -3.28567571E-03 -1.010E-09 -1.705E-08 :PDN006: 1 -1 -2 -1.50955842E-03 -2.056E-10 -8.364E-09 :PDN007: 1 -2 -1 -3.01965993E-03 -5.165E-10 -1.692E-08 :PDN008: 0 -2 -2 -1.43041315E-04 -1.170E-10 -1.478E-09 :PDN009: 2 -2 0 -7.15359106E-05 9.871E-11 -4.805E-10 :PDN010: 0 -1 -3 -2.40526402E-04 -1.477E-12 -9.723E-10 :PDN011: 0 -3 -1 -2.40485652E-04 -7.991E-11 -1.104E-09 :PDN012: 1 -3 0 -2.40472038E-04 4.518E-12 -9.658E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577876 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE023: 23. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491707E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711895E-03 :DEN : DENSITY INTEGRAL = -1069.42380792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889584 -3.3885085 -3.3885013 -0.0716192 0.3746917 :EIG00006: 0.3746954 0.3786744 0.4693912 0.4694011 2.2955916 :EIG00011: 2.2955930 2.3128536 2.7812068 2.7812098 2.8220186 :EIG00016: 2.9712250 2.9712278 3.3893570 3.3893574 3.4123086 :EIG00021: 4.1924137 5.1679839 5.1679839 5.1797958 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081858 -3.2076927 -3.2076765 -0.0437712 0.5143898 :EIG00006: 0.5143991 0.5188639 0.6454637 0.6454877 2.3072907 :EIG00011: 2.3072947 2.3228862 2.8192052 2.8192196 2.8881291 :EIG00016: 3.0178784 3.0178926 3.4286102 3.4286114 3.4527266 :EIG00021: 4.2308813 5.2221348 5.2221348 5.2352259 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388555 1.00000000 :BAN00002: 2 -3.408755 -3.388502 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074924 0.310135 1.00000000 :BAN00005: 5 0.201873 0.386250 1.00000000 :BAN00006: 6 0.298725 0.545821 0.99969511 :BAN00007: 7 0.376048 0.546034 0.99913790 :BAN00008: 8 0.415296 0.566686 0.87631166 :BAN00009: 9 0.466417 1.224920 0.23075057 :BAN00010: 10 1.025020 2.300645 0.00000000 :BAN00011: 11 1.158813 2.311184 0.00000000 :BAN00012: 12 1.285267 2.367094 0.00000000 :BAN00013: 13 1.742933 3.318763 0.00000000 :BAN00014: 14 2.005670 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405696822 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009479 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302589999 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207738 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047099 0.417278 1.00000000 :BAN00005: 5 0.323959 0.522514 1.00000000 :BAN00006: 6 0.415813 0.705001 0.88192679 :BAN00007: 7 0.516017 0.705241 0.01217798 :BAN00008: 8 0.566110 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262554 0.00000000 :BAN00010: 10 1.112099 2.311279 0.00000000 :BAN00011: 11 1.235946 2.323680 0.00000000 :BAN00012: 12 1.337947 2.389493 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405696822 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003555 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510591366 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954251 Ry :2S 001: 2S -59.055532951 Ry :2PP001: 2P* -50.845635527 Ry :2P 001: 2P -49.931420140 Ry :3S 001: 3S -5.867707692 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583978 Ry :2S 001: 2S -58.963706351 Ry :2PP001: 2P* -50.776052443 Ry :2P 001: 2P -49.859993718 Ry :3S 001: 3S -5.681783247 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210839 0.000000 15215.134726 15222.345565 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369826 TOT = 24.982237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017767 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000036 DN = 0.0000008 TOT = 0.0000044 :DIS : CHARGE DISTANCE ( 0.000004 for atom 1 spin 1) 0.000009 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.970E-06 , 3.713E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.428E-04 , 1.084E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 14 3.00E-01 5.60E-01 8.23E-01 6.62E+00 8.26E-01 8.70E-01 8.54E-04 1.00E+00 15 3.00E-01 1.60E-01 3.04E-01 1.80E+01 7.07E-01 9.92E-01 5.81E-04 1.00E+00 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 -1.00E+00 3.57E-01 -1.00E+01 1.00E+00 5.02E-02 1.47E-06 6.44E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8628E+00 0.7993E+00 0.1790E+01 0.9055E+00 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : SLambda= 1.2510680 Max 1.2510680 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.594320E+00 0.000000E+00 3.319606E+00 4.048440E+00 6.317807E+00 0.000000E+00 2 2.014077E+00 0.000000E+00 1.865277E+00 2.244152E+00 5.468666E+00 0.000000E+00 3 5.597854E-01 0.000000E+00 4.699743E-01 8.015789E-01 1.513920E+00 0.000000E+00 4 3.256927E-01 0.000000E+00 2.017132E-01 6.952451E-01 1.301611E+00 0.000000E+00 5 9.897910E-02 0.000000E+00 9.148263E-02 1.517698E-01 2.930037E-01 0.000000E+00 6 1.333247E-02 0.000000E+00 6.901307E-03 5.518117E-02 1.141637E-01 0.000000E+00 7 4.493118E-05 0.000000E+00 9.053290E-04 3.541332E-03 2.094446E-04 0.000000E+00 8 4.308870E-03 0.000000E+00 1.750378E-05 9.192775E-05 9.788524E-03 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 6.486E+00 Weight 1.000E+00 Projection -7.377E-06 :INFO : Singular value 5.469E+00 Weight 1.000E+00 Projection 4.550E-07 :INFO : Singular value 1.500E+00 Weight 1.000E+00 Projection -4.618E-06 :INFO : Singular value 1.297E+00 Weight 1.000E+00 Projection -4.592E-06 :INFO : Singular value 2.916E-01 Weight 1.000E+00 Projection -3.963E-06 :INFO : Singular value 1.134E-01 Weight 1.000E+00 Projection -8.363E-06 :INFO : Singular value 9.772E-03 Weight 9.983E-01 Projection 1.880E-06 :INFO : Singular value 2.094E-04 Weight 2.111E-01 Projection 7.412E-07 :RANK : ACTIVE 7.21/8 = 90.12 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 3.81E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 15.24 RED 0.65 PRED 0.36 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 2.880E-07 |PRATT|= 1.475E-05 ANGLE= 15.3 DEGREES :DIRQ : |MSR1|= 4.119E-07 |PRATT|= 9.721E-06 ANGLE= 61.6 DEGREES :DIRT : |MSR1|= 5.026E-07 |PRATT|= 1.766E-05 ANGLE= 47.5 DEGREES :MIX : MSE1 REGULARIZATION: 4.05E-04 GREED: 0.2000 Newton 1.00 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017767 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674522E-02 -1.197E-09 -7.787E-08 :PUP002: 0 -1 -1 3.62776516E-04 -1.762E-10 1.489E-09 :PUP003: 1 -1 0 1.79396563E-04 -3.639E-11 8.392E-10 :PUP004: 0 0 -2 -1.87419759E-03 1.392E-10 6.233E-09 :PUP005: 0 -2 0 -3.74972434E-03 3.688E-10 1.264E-08 :PUP006: 1 -1 -2 -3.46200135E-03 3.300E-10 1.232E-08 :PUP007: 1 -2 -1 -6.92512989E-03 6.863E-10 2.469E-08 :PUP008: 0 -2 -2 -7.12364418E-04 8.124E-11 1.703E-09 :PUP009: 2 -2 0 -3.56256573E-04 -8.201E-12 7.563E-10 :PUP010: 0 -1 -3 2.63528734E-04 -4.710E-11 -2.280E-09 :PUP011: 0 -3 -1 2.63586689E-04 -1.612E-11 -2.215E-09 :PUP012: 1 -3 0 2.63594061E-04 -5.596E-11 -2.290E-09 :PDN001: 0 0 0 1.98503169E-02 -1.664E-09 -7.424E-08 :PDN002: 0 -1 -1 -3.35705486E-03 -2.014E-10 1.172E-08 :PDN003: 1 -1 0 -1.67811863E-03 -4.589E-10 5.327E-09 :PDN004: 0 0 -2 -1.64315490E-03 3.523E-10 5.955E-09 :PDN005: 0 -2 0 -3.28567532E-03 3.901E-10 1.148E-08 :PDN006: 1 -1 -2 -1.50955807E-03 3.518E-10 6.215E-09 :PDN007: 1 -2 -1 -3.01965930E-03 6.303E-10 1.234E-08 :PDN008: 0 -2 -2 -1.43041336E-04 -2.096E-11 8.776E-10 :PDN009: 2 -2 0 -7.15358191E-05 9.152E-11 5.772E-10 :PDN010: 0 -1 -3 -2.40526377E-04 2.586E-11 6.739E-10 :PDN011: 0 -3 -1 -2.40485674E-04 -2.252E-11 6.082E-10 :PDN012: 1 -3 0 -2.40472006E-04 3.155E-11 6.799E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577344 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE024: 24. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491707E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711894E-03 :DEN : DENSITY INTEGRAL = -1069.42380738 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 130 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889584 -3.3885085 -3.3885013 -0.0716193 0.3746917 :EIG00006: 0.3746953 0.3786743 0.4693912 0.4694011 2.2955915 :EIG00011: 2.2955929 2.3128536 2.7812067 2.7812097 2.8220185 :EIG00016: 2.9712250 2.9712278 3.3893570 3.3893574 3.4123085 :EIG00021: 4.1924136 5.1679838 5.1679838 5.1797957 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081858 -3.2076927 -3.2076765 -0.0437712 0.5143898 :EIG00006: 0.5143991 0.5188639 0.6454637 0.6454877 2.3072906 :EIG00011: 2.3072946 2.3228861 2.8192052 2.8192196 2.8881291 :EIG00016: 3.0178784 3.0178926 3.4286102 3.4286114 3.4527266 :EIG00021: 4.2308812 5.2221347 5.2221347 5.2352257 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388555 1.00000000 :BAN00002: 2 -3.408755 -3.388502 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074924 0.310135 1.00000000 :BAN00005: 5 0.201873 0.386250 1.00000000 :BAN00006: 6 0.298725 0.545821 0.99969511 :BAN00007: 7 0.376048 0.546034 0.99913789 :BAN00008: 8 0.415296 0.566686 0.87631165 :BAN00009: 9 0.466417 1.224920 0.23075057 :BAN00010: 10 1.025020 2.300645 0.00000000 :BAN00011: 11 1.158813 2.311184 0.00000000 :BAN00012: 12 1.285267 2.367094 0.00000000 :BAN00013: 13 1.742933 3.318763 0.00000000 :BAN00014: 14 2.005670 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405696687 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009479 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302590125 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207738 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047099 0.417278 1.00000000 :BAN00005: 5 0.323959 0.522514 1.00000000 :BAN00006: 6 0.415813 0.705001 0.88192680 :BAN00007: 7 0.516017 0.705241 0.01217798 :BAN00008: 8 0.566110 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262553 0.00000000 :BAN00010: 10 1.112099 2.311279 0.00000000 :BAN00011: 11 1.235946 2.323680 0.00000000 :BAN00012: 12 1.337947 2.389493 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405696687 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003556 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510591440 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954342 Ry :2S 001: 2S -59.055532964 Ry :2PP001: 2P* -50.845635548 Ry :2P 001: 2P -49.931420161 Ry :3S 001: 3S -5.867707703 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584070 Ry :2S 001: 2S -58.963706361 Ry :2PP001: 2P* -50.776052463 Ry :2P 001: 2P -49.859993737 Ry :3S 001: 3S -5.681783254 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210839 0.000000 15215.134727 15222.345566 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369826 TOT = 24.982237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017767 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000034 DN = 0.0000008 TOT = 0.0000042 :DIS : CHARGE DISTANCE ( 0.000003 for atom 1 spin 1) 0.000008 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.920E-06 , 3.618E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.346E-04 , 1.047E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 15 3.00E-01 1.60E-01 3.04E-01 1.80E+01 7.07E-01 9.92E-01 5.81E-04 1.00E+00 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.85E-02 5.03E-07 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8232E+00 0.7849E+00 0.1856E+01 0.8482E+00 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : SLambda= 1.2740062 Max 1.2740062 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.714086E+00 0.000000E+00 3.306971E+00 4.596519E+00 7.274558E+00 0.000000E+00 2 1.919689E+00 0.000000E+00 1.566386E+00 2.156555E+00 5.212680E+00 0.000000E+00 3 4.550518E-01 0.000000E+00 3.426689E-01 8.194807E-01 1.460866E+00 0.000000E+00 4 1.762859E-01 0.000000E+00 1.638604E-01 3.192968E-01 6.090267E-01 0.000000E+00 5 5.404881E-02 0.000000E+00 3.306446E-02 9.677774E-02 2.063884E-01 0.000000E+00 6 6.232351E-03 0.000000E+00 7.261872E-03 8.709963E-03 1.669549E-02 0.000000E+00 7 3.933386E-04 2.111884E-04 1.055880E-03 1.874307E-03 3.563317E-03 0.000000E+00 8 3.933386E-04 -2.111884E-04 1.066256E-05 7.870953E-04 1.809133E-03 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 7.417E+00 Weight 1.000E+00 Projection -6.020E-06 :INFO : Singular value 5.237E+00 Weight 1.000E+00 Projection 2.859E-06 :INFO : Singular value 1.456E+00 Weight 1.000E+00 Projection -4.222E-06 :INFO : Singular value 6.040E-01 Weight 1.000E+00 Projection 4.534E-06 :INFO : Singular value 2.074E-01 Weight 1.000E+00 Projection 5.907E-06 :INFO : Singular value 1.674E-02 Weight 9.992E-01 Projection 3.572E-06 :INFO : Singular value 3.499E-03 Weight 9.830E-01 Projection -4.729E-06 :INFO : Singular value 1.805E-03 Weight 9.391E-01 Projection -8.829E-06 :RANK : ACTIVE 7.92/8 = 99.02 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 3.25E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 13.70 RED 0.97 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 4.077E-07 |PRATT|= 1.292E-05 ANGLE= 3.3 DEGREES :DIRQ : |MSR1|= 3.069E-07 |PRATT|= 9.390E-06 ANGLE= 40.8 DEGREES :DIRT : |MSR1|= 5.102E-07 |PRATT|= 1.597E-05 ANGLE= 24.1 DEGREES :MIX : MSE1 REGULARIZATION: 4.60E-04 GREED: 0.2000 Newton 1.00 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674498E-02 -2.345E-09 -7.617E-08 :PUP002: 0 -1 -1 3.62776496E-04 -1.939E-11 1.484E-09 :PUP003: 1 -1 0 1.79396596E-04 3.255E-11 8.448E-10 :PUP004: 0 0 -2 -1.87419735E-03 2.381E-10 6.060E-09 :PUP005: 0 -2 0 -3.74972381E-03 5.217E-10 1.224E-08 :PUP006: 1 -1 -2 -3.46200087E-03 4.786E-10 1.196E-08 :PUP007: 1 -2 -1 -6.92512891E-03 9.740E-10 2.396E-08 :PUP008: 0 -2 -2 -7.12364331E-04 8.689E-11 1.640E-09 :PUP009: 2 -2 0 -3.56256551E-04 2.264E-11 7.617E-10 :PUP010: 0 -1 -3 2.63528665E-04 -6.900E-11 -2.215E-09 :PUP011: 0 -3 -1 2.63586634E-04 -5.528E-11 -2.171E-09 :PUP012: 1 -3 0 2.63593988E-04 -7.269E-11 -2.216E-09 :PDN001: 0 0 0 1.98503146E-02 -2.306E-09 -7.206E-08 :PDN002: 0 -1 -1 -3.35705456E-03 2.965E-10 1.175E-08 :PDN003: 1 -1 0 -1.67811863E-03 2.427E-12 5.665E-09 :PDN004: 0 0 -2 -1.64315461E-03 2.910E-10 5.617E-09 :PDN005: 0 -2 0 -3.28567487E-03 4.465E-10 1.105E-08 :PDN006: 1 -1 -2 -1.50955777E-03 2.990E-10 5.867E-09 :PDN007: 1 -2 -1 -3.01965873E-03 5.691E-10 1.170E-08 :PDN008: 0 -2 -2 -1.43041319E-04 1.666E-11 8.850E-10 :PDN009: 2 -2 0 -7.15357657E-05 5.338E-11 5.025E-10 :PDN010: 0 -1 -3 -2.40526353E-04 2.308E-11 6.531E-10 :PDN011: 0 -3 -1 -2.40485672E-04 2.136E-12 6.254E-10 :PDN012: 1 -3 0 -2.40471980E-04 2.578E-11 6.553E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577345 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE025: 25. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491707E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711894E-03 :DEN : DENSITY INTEGRAL = -1069.42380672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889584 -3.3885086 -3.3885014 -0.0716193 0.3746916 :EIG00006: 0.3746953 0.3786743 0.4693912 0.4694010 2.2955915 :EIG00011: 2.2955929 2.3128535 2.7812067 2.7812097 2.8220185 :EIG00016: 2.9712249 2.9712277 3.3893570 3.3893573 3.4123085 :EIG00021: 4.1924136 5.1679837 5.1679838 5.1797956 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081858 -3.2076927 -3.2076765 -0.0437713 0.5143897 :EIG00006: 0.5143991 0.5188639 0.6454636 0.6454877 2.3072906 :EIG00011: 2.3072946 2.3228861 2.8192051 2.8192195 2.8881290 :EIG00016: 3.0178783 3.0178925 3.4286101 3.4286114 3.4527266 :EIG00021: 4.2308812 5.2221346 5.2221347 5.2352257 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388555 1.00000000 :BAN00002: 2 -3.408755 -3.388502 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074924 0.310135 1.00000000 :BAN00005: 5 0.201873 0.386250 1.00000000 :BAN00006: 6 0.298725 0.545821 0.99969511 :BAN00007: 7 0.376048 0.546034 0.99913789 :BAN00008: 8 0.415296 0.566686 0.87631164 :BAN00009: 9 0.466417 1.224920 0.23075057 :BAN00010: 10 1.025020 2.300645 0.00000000 :BAN00011: 11 1.158813 2.311184 0.00000000 :BAN00012: 12 1.285267 2.367094 0.00000000 :BAN00013: 13 1.742933 3.318763 0.00000000 :BAN00014: 14 2.005670 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405696438 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009478 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302590341 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207738 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047099 0.417278 1.00000000 :BAN00005: 5 0.323959 0.522514 1.00000000 :BAN00006: 6 0.415813 0.705001 0.88192681 :BAN00007: 7 0.516017 0.705241 0.01217798 :BAN00008: 8 0.566110 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262553 0.00000000 :BAN00010: 10 1.112099 2.311279 0.00000000 :BAN00011: 11 1.235946 2.323680 0.00000000 :BAN00012: 12 1.337947 2.389493 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405696438 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003556 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510591576 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954394 Ry :2S 001: 2S -59.055532985 Ry :2PP001: 2P* -50.845635572 Ry :2P 001: 2P -49.931420184 Ry :3S 001: 3S -5.867707722 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584122 Ry :2S 001: 2S -58.963706379 Ry :2PP001: 2P* -50.776052485 Ry :2P 001: 2P -49.859993759 Ry :3S 001: 3S -5.681783267 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210839 0.000000 15215.134727 15222.345567 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369826 TOT = 24.982237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000033 DN = 0.0000007 TOT = 0.0000040 :DIS : CHARGE DISTANCE ( 0.000003 for atom 1 spin 1) 0.000008 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.841E-06 , 3.470E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.244E-04 , 1.002E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.19E-02 5.10E-07 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.7615E+00 0.7298E+00 0.1809E+01 0.7680E+00 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : SLambda= 1.3702259 Max 1.3702259 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.879278E+00 0.000000E+00 3.001371E+00 5.635131E+00 9.174208E+00 0.000000E+00 2 1.733014E+00 0.000000E+00 1.374786E+00 1.943465E+00 4.677697E+00 0.000000E+00 3 1.640929E-01 0.000000E+00 1.674200E-01 2.325023E-01 4.319685E-01 0.000000E+00 4 1.129769E-01 0.000000E+00 8.560210E-02 1.718143E-01 3.931745E-01 0.000000E+00 5 8.431523E-03 0.000000E+00 8.088138E-03 1.155697E-02 2.349206E-02 0.000000E+00 6 6.004929E-04 5.546049E-04 1.460908E-03 3.375537E-03 7.046273E-03 0.000000E+00 7 6.004929E-04 -5.546049E-04 3.348056E-04 1.619439E-03 4.124154E-03 0.000000E+00 8 2.441807E-04 0.000000E+00 2.599785E-05 5.352786E-04 1.353449E-03 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.380E+00 Weight 1.000E+00 Projection -5.304E-06 :INFO : Singular value 4.697E+00 Weight 1.000E+00 Projection -2.564E-06 :INFO : Singular value 4.558E-01 Weight 1.000E+00 Projection -4.909E-06 :INFO : Singular value 3.793E-01 Weight 1.000E+00 Projection -3.180E-06 :INFO : Singular value 2.376E-02 Weight 9.994E-01 Projection -2.986E-06 :INFO : Singular value 7.590E-03 Weight 9.945E-01 Projection -4.244E-06 :INFO : Singular value 3.793E-03 Weight 9.784E-01 Projection 9.445E-06 :INFO : Singular value 1.292E-03 Weight 8.402E-01 Projection -1.079E-06 :RANK : ACTIVE 7.81/8 = 97.66 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.84E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 12.05 RED 0.96 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 3.534E-07 |PRATT|= 1.090E-05 ANGLE= 4.4 DEGREES :DIRQ : |MSR1|= 3.018E-07 |PRATT|= 8.981E-06 ANGLE= 35.3 DEGREES :DIRT : |MSR1|= 4.647E-07 |PRATT|= 1.412E-05 ANGLE= 22.7 DEGREES :MIX : MSE1 REGULARIZATION: 5.64E-04 GREED: 0.2000 Newton 1.00 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674474E-02 -2.427E-09 -7.315E-08 :PUP002: 0 -1 -1 3.62776548E-04 5.157E-11 1.270E-09 :PUP003: 1 -1 0 1.79396651E-04 5.590E-11 7.202E-10 :PUP004: 0 0 -2 -1.87419711E-03 2.375E-10 5.794E-09 :PUP005: 0 -2 0 -3.74972331E-03 5.007E-10 1.168E-08 :PUP006: 1 -1 -2 -3.46200040E-03 4.737E-10 1.144E-08 :PUP007: 1 -2 -1 -6.92512796E-03 9.577E-10 2.292E-08 :PUP008: 0 -2 -2 -7.12364251E-04 8.049E-11 1.569E-09 :PUP009: 2 -2 0 -3.56256521E-04 2.944E-11 7.420E-10 :PUP010: 0 -1 -3 2.63528594E-04 -7.052E-11 -2.116E-09 :PUP011: 0 -3 -1 2.63586571E-04 -6.328E-11 -2.082E-09 :PUP012: 1 -3 0 2.63593916E-04 -7.246E-11 -2.114E-09 :PDN001: 0 0 0 1.98503125E-02 -2.150E-09 -6.901E-08 :PDN002: 0 -1 -1 -3.35705453E-03 3.216E-11 1.114E-08 :PDN003: 1 -1 0 -1.67811868E-03 -4.996E-11 5.487E-09 :PDN004: 0 0 -2 -1.64315433E-03 2.801E-10 5.325E-09 :PDN005: 0 -2 0 -3.28567436E-03 5.047E-10 1.058E-08 :PDN006: 1 -1 -2 -1.50955747E-03 3.003E-10 5.572E-09 :PDN007: 1 -2 -1 -3.01965814E-03 5.897E-10 1.114E-08 :PDN008: 0 -2 -2 -1.43041287E-04 3.218E-11 8.648E-10 :PDN009: 2 -2 0 -7.15357305E-05 3.524E-11 4.577E-10 :PDN010: 0 -1 -3 -2.40526320E-04 3.372E-11 6.326E-10 :PDN011: 0 -3 -1 -2.40485647E-04 2.461E-11 6.213E-10 :PDN012: 1 -3 0 -2.40471946E-04 3.454E-11 6.331E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577345 :LABEL1: Calculations in /home/jaro/wdat17/FeMD001/Fe30M001 :LABEL2: on ohre at Wed Nov 8 18:55:30 CET 2017 :LABEL3: using WIEN2k_17.1 (Release 30/6/2017) in /home/jaro/wien2k/src_ver17_01 :LABEL4: using the command: runsp_lapw -p -so -cc 0.000001 -ec 0.0000001 -s lapw1 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE025: 25. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491707E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711894E-03 :DEN : DENSITY INTEGRAL = -1069.42380672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 130 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889584 -3.3885086 -3.3885014 -0.0716193 0.3746916 :EIG00006: 0.3746953 0.3786743 0.4693912 0.4694010 2.2955915 :EIG00011: 2.2955929 2.3128535 2.7812067 2.7812097 2.8220185 :EIG00016: 2.9712249 2.9712277 3.3893569 3.3893573 3.4123085 :EIG00021: 4.1924136 5.1679837 5.1679838 5.1797956 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081858 -3.2076927 -3.2076765 -0.0437713 0.5143897 :EIG00006: 0.5143991 0.5188639 0.6454636 0.6454877 2.3072906 :EIG00011: 2.3072946 2.3228861 2.8192051 2.8192195 2.8881290 :EIG00016: 3.0178783 3.0178925 3.4286101 3.4286114 3.4527266 :EIG00021: 4.2308812 5.2221346 5.2221347 5.2352257 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390314 -3.4064813 -3.3508740 -3.2278350 -3.1956935 -3.1704578 -0.0716187 -0.0437707 0.3730211 0.3752552 0.3792641 0.4687094 0.4694399 0.5135023 0.5153020 0.5196907 0.6455518 0.6456875 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294548 :BAN00014: 14 0.471456 0.703036 0.80495948 :BAN00015: 15 0.478422 0.706442 0.23107136 :BAN00016: 16 0.517787 0.724354 0.01203073 :BAN00017: 17 0.566321 1.219392 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499850 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407859986 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008533 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302576259 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294548 :BAN00014: 14 0.471456 0.703036 0.80495948 :BAN00015: 15 0.478422 0.706442 0.23107136 :BAN00016: 16 0.517787 0.724354 0.01203073 :BAN00017: 17 0.566321 1.219392 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499850 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407859986 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009667 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511764692 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954394 Ry :2S 001: 2S -59.055532985 Ry :2PP001: 2P* -50.845635572 Ry :2P 001: 2P -49.931420184 Ry :3S 001: 3S -5.867707722 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584122 Ry :2S 001: 2S -58.963706379 Ry :2PP001: 2P* -50.776052485 Ry :2P 001: 2P -49.859993759 Ry :3S 001: 3S -5.681783267 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211175 0.000000 15215.134727 15222.345903 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.338 0.000 -256.010 -302.348 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523446 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613436 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011669 DN = 0.0007870 TOT = 0.0019539 :DIS : CHARGE DISTANCE ( 0.001167 for atom 1 spin 1) 0.003908 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.766E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.831E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.29E-02 4.65E-07 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.2238E-02 0.2131E-02 0.1297E+01 0.3075E-02 :INFO : Number of Memory Steps 9 Skipping 15 :INFO : SLambda= 2.0553389 Max 2.0553389 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 -1.794070E-04 0.000000E+00 4.085791E-05 8.999889E+00 8.999592E+00 0.000000E+00 2 7.969672E-05 0.000000E+00 3.954412E-06 1.014785E-04 1.842078E-04 0.000000E+00 3 1.306731E-06 0.000000E+00 2.002648E-07 6.884414E-06 1.448103E-05 0.000000E+00 4 -2.855697E-07 0.000000E+00 6.442782E-08 2.525381E-06 6.187036E-06 0.000000E+00 5 1.146955E-07 0.000000E+00 1.197303E-08 3.830054E-08 1.122934E-07 0.000000E+00 6 1.054620E-08 0.000000E+00 3.545932E-09 3.488387E-08 8.786512E-08 0.000000E+00 7 5.156057E-09 0.000000E+00 2.095524E-10 6.908707E-09 2.022414E-08 0.000000E+00 8 4.993310E-11 0.000000E+00 3.434985E-11 7.797985E-11 1.765993E-10 0.000000E+00 9 8.932988E-13 0.000000E+00 1.766682E-13 5.398858E-12 3.014411E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.000E+00 Weight 1.000E+00 Projection -2.658E-03 :INFO : Singular value 1.877E-04 Weight 4.168E-02 Projection -2.168E-05 :INFO : Singular value 1.444E-05 Weight 2.572E-04 Projection -6.254E-07 :INFO : Singular value 6.107E-06 Weight 4.605E-05 Projection 5.739E-08 :INFO : Singular value 1.125E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.752E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.022E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.916E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.777E-11 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 1.04/9 = 11.58 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.15E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 12.94 RED 5.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.428E-06 |PRATT|= 9.331E-04 ANGLE= 94.6 DEGREES :DIRQ : |MSR1|= 3.957E-06 |PRATT|= 7.920E-03 ANGLE= 91.0 DEGREES :DIRT : |MSR1|= 4.207E-06 |PRATT|= 7.974E-03 ANGLE= 91.1 DEGREES :MIX : MSE1 REGULARIZATION: 9.00E-04 GREED: 0.1633 Newton 1.00 0.001 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674362E-02 -1.121E-08 3.235E-06 :PUP002: 0 -1 -1 3.62783087E-04 6.539E-09 4.493E-06 :PUP003: 1 -1 0 1.79398554E-04 1.903E-09 2.509E-06 :PUP004: 0 0 -2 -1.87419509E-03 2.019E-09 -1.953E-07 :PUP005: 0 -2 0 -3.74972060E-03 2.715E-09 -8.226E-07 :PUP006: 1 -1 -2 -3.46199904E-03 1.357E-09 -1.360E-06 :PUP007: 1 -2 -1 -6.92512604E-03 1.918E-09 -2.356E-06 :PUP008: 0 -2 -2 -7.12364885E-04 -6.344E-10 -1.530E-06 :PUP009: 2 -2 0 -3.56256357E-04 1.642E-10 -6.298E-07 :PUP010: 0 -1 -3 2.63528412E-04 -1.823E-10 -1.066E-06 :PUP011: 0 -3 -1 2.63585994E-04 -5.771E-10 -1.058E-06 :PUP012: 1 -3 0 2.63593709E-04 -2.064E-10 -1.062E-06 :PDN001: 0 0 0 1.98503090E-02 -3.510E-09 -5.813E-06 :PDN002: 0 -1 -1 -3.35705534E-03 -8.112E-10 3.839E-06 :PDN003: 1 -1 0 -1.67811814E-03 5.403E-10 3.184E-07 :PDN004: 0 0 -2 -1.64315373E-03 6.002E-10 3.125E-06 :PDN005: 0 -2 0 -3.28567069E-03 3.673E-09 4.949E-06 :PDN006: 1 -1 -2 -1.50955647E-03 1.002E-09 -1.494E-06 :PDN007: 1 -2 -1 -3.01965564E-03 2.496E-09 -3.746E-06 :PDN008: 0 -2 -2 -1.43040615E-04 6.721E-10 -1.372E-06 :PDN009: 2 -2 0 -7.15362388E-05 -5.083E-10 -6.130E-07 :PDN010: 0 -1 -3 -2.40526666E-04 -3.463E-10 1.157E-06 :PDN011: 0 -3 -1 -2.40485608E-04 3.903E-11 1.407E-06 :PDN012: 1 -3 0 -2.40472363E-04 -4.167E-10 1.385E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE026: 26. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491704E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711889E-03 :DEN : DENSITY INTEGRAL = -1069.42380356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889586 -3.3885087 -3.3885016 -0.0716195 0.3746915 :EIG00006: 0.3746951 0.3786741 0.4693910 0.4694008 2.2955902 :EIG00011: 2.2955916 2.3128521 2.7812038 2.7812068 2.8220132 :EIG00016: 2.9712215 2.9712243 3.3893563 3.3893567 3.4123073 :EIG00021: 4.1924012 5.1679605 5.1679605 5.1797716 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 132 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081859 -3.2076928 -3.2076766 -0.0437716 0.5143896 :EIG00006: 0.5143989 0.5188637 0.6454635 0.6454875 2.3072892 :EIG00011: 2.3072932 2.3228846 2.8192028 2.8192172 2.8881237 :EIG00016: 3.0178741 3.0178883 3.4286094 3.4286106 3.4527253 :EIG00021: 4.2308693 5.2221117 5.2221118 5.2352020 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390316 -3.4064814 -3.3508742 -3.2278352 -3.1956937 -3.1704579 -0.0716189 -0.0437710 0.3730209 0.3752550 0.3792639 0.4687092 0.4694397 0.5135021 0.5153018 0.5196905 0.6455516 0.6456874 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459287 0.566714 0.95294549 :BAN00014: 14 0.471455 0.703036 0.80495949 :BAN00015: 15 0.478422 0.706441 0.23107136 :BAN00016: 16 0.517787 0.724354 0.01203071 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407858070 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008539 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302577856 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459287 0.566714 0.95294549 :BAN00014: 14 0.471455 0.703036 0.80495949 :BAN00015: 15 0.478422 0.706441 0.23107136 :BAN00016: 16 0.517787 0.724354 0.01203071 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407858070 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009660 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511765703 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954481 Ry :2S 001: 2S -59.055533018 Ry :2PP001: 2P* -50.845635600 Ry :2P 001: 2P -49.931420212 Ry :3S 001: 3S -5.867707921 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584224 Ry :2S 001: 2S -58.963706353 Ry :2PP001: 2P* -50.776052474 Ry :2P 001: 2P -49.859993746 Ry :3S 001: 3S -5.681783378 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211159 0.000000 15215.134726 15222.345885 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613436 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011658 DN = 0.0007872 TOT = 0.0019530 :DIS : CHARGE DISTANCE ( 0.001166 for atom 1 spin 1) 0.003906 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.765E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.979E-01 , 8.832E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 5.28E-04 4.21E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.3196E+00 0.2530E+00 0.1522E+01 0.3368E+00 :INFO : Number of Memory Steps 10 Skipping 15 :INFO : SLambda= 3.0000000 Max 3.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.988325E-01 0.000000E+00 1.021179E+00 9.000045E+00 9.001024E+00 0.000000E+00 2 2.935425E-05 2.419906E-05 8.621065E-06 9.998825E-01 3.695533E+00 0.000000E+00 3 2.935425E-05 -2.419906E-05 2.191363E-07 6.773191E-05 1.157363E-04 0.000000E+00 4 3.012477E-06 0.000000E+00 1.799984E-07 4.207178E-06 9.262999E-06 0.000000E+00 5 3.587790E-08 0.000000E+00 1.973811E-08 3.641776E-07 3.472901E-07 0.000000E+00 6 -1.235531E-08 0.000000E+00 1.300888E-08 3.863478E-08 1.586522E-07 0.000000E+00 7 1.226455E-08 0.000000E+00 2.540821E-09 3.714481E-08 1.287014E-07 0.000000E+00 8 1.020414E-08 0.000000E+00 1.925080E-10 6.952862E-09 2.000735E-08 0.000000E+00 9 5.316567E-11 0.000000E+00 3.577115E-11 8.359545E-11 1.689467E-10 0.000000E+00 10 1.282156E-13 0.000000E+00 1.672405E-13 3.617386E-12 4.170439E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.003E+00 Weight 1.000E+00 Projection -2.663E-03 :INFO : Singular value 3.695E+00 Weight 1.000E+00 Projection -3.600E-05 :INFO : Singular value 1.197E-04 Weight 1.737E-02 Projection 3.174E-06 :INFO : Singular value 9.017E-06 Weight 1.004E-04 Projection 5.183E-08 :INFO : Singular value 4.049E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.522E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.175E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.981E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.926E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.596E-11 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.02/10 = 20.17 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 5.90E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 10/8 RESCALE 14.64 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 6.466E-07 |PRATT|= 1.055E-03 ANGLE= 76.3 DEGREES :DIRQ : |MSR1|= 1.727E-06 |PRATT|= 7.920E-03 ANGLE= 88.7 DEGREES :DIRT : |MSR1|= 1.844E-06 |PRATT|= 7.990E-03 ANGLE= 88.2 DEGREES :MIX : MSE1 REGULARIZATION: 9.00E-04 GREED: 0.1468 Newton 1.00 0.000 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674408E-02 4.617E-09 3.246E-06 :PUP002: 0 -1 -1 3.62780716E-04 -2.371E-09 4.485E-06 :PUP003: 1 -1 0 1.79397961E-04 -5.936E-10 2.507E-06 :PUP004: 0 0 -2 -1.87419607E-03 -9.782E-10 -1.966E-07 :PUP005: 0 -2 0 -3.74972198E-03 -1.381E-09 -8.242E-07 :PUP006: 1 -1 -2 -3.46199996E-03 -9.104E-10 -1.360E-06 :PUP007: 1 -2 -1 -6.92512753E-03 -1.490E-09 -2.355E-06 :PUP008: 0 -2 -2 -7.12364741E-04 1.437E-10 -1.529E-06 :PUP009: 2 -2 0 -3.56256502E-04 -1.454E-10 -6.297E-07 :PUP010: 0 -1 -3 2.63528401E-04 -1.115E-11 -1.065E-06 :PUP011: 0 -3 -1 2.63586157E-04 1.628E-10 -1.057E-06 :PUP012: 1 -3 0 2.63593704E-04 -5.097E-12 -1.061E-06 :PDN001: 0 0 0 1.98503094E-02 4.581E-10 -5.806E-06 :PDN002: 0 -1 -1 -3.35705487E-03 4.747E-10 3.839E-06 :PDN003: 1 -1 0 -1.67811840E-03 -2.632E-10 3.178E-07 :PDN004: 0 0 -2 -1.64315402E-03 -2.888E-10 3.124E-06 :PDN005: 0 -2 0 -3.28567238E-03 -1.692E-09 4.946E-06 :PDN006: 1 -1 -2 -1.50955703E-03 -5.667E-10 -1.495E-06 :PDN007: 1 -2 -1 -3.01965700E-03 -1.356E-09 -3.747E-06 :PDN008: 0 -2 -2 -1.43040932E-04 -3.178E-10 -1.372E-06 :PDN009: 2 -2 0 -7.15360202E-05 2.186E-10 -6.126E-07 :PDN010: 0 -1 -3 -2.40526655E-04 1.086E-11 1.158E-06 :PDN011: 0 -3 -1 -2.40485768E-04 -1.594E-10 1.408E-06 :PDN012: 1 -3 0 -2.40472319E-04 4.405E-11 1.386E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE027: 27. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491706E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711892E-03 :DEN : DENSITY INTEGRAL = -1069.42381036 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889584 -3.3885085 -3.3885013 -0.0716194 0.3746916 :EIG00006: 0.3746953 0.3786743 0.4693912 0.4694010 2.2955901 :EIG00011: 2.2955915 2.3128520 2.7812035 2.7812065 2.8220128 :EIG00016: 2.9712212 2.9712240 3.3893564 3.3893567 3.4123073 :EIG00021: 4.1923999 5.1679581 5.1679581 5.1797691 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 130 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081857 -3.2076926 -3.2076764 -0.0437714 0.5143897 :EIG00006: 0.5143991 0.5188639 0.6454637 0.6454877 2.3072892 :EIG00011: 2.3072932 2.3228846 2.8192027 2.8192170 2.8881232 :EIG00016: 3.0178738 3.0178880 3.4286095 3.4286107 3.4527253 :EIG00021: 4.2308681 5.2221094 5.2221094 5.2351996 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390314 -3.4064812 -3.3508740 -3.2278350 -3.1956935 -3.1704577 -0.0716188 -0.0437708 0.3730211 0.3752552 0.3792641 0.4687094 0.4694399 0.5135023 0.5153020 0.5196907 0.6455518 0.6456875 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294546 :BAN00014: 14 0.471456 0.703036 0.80495950 :BAN00015: 15 0.478422 0.706442 0.23107137 :BAN00016: 16 0.517787 0.724354 0.01203072 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407859973 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008532 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302576359 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294546 :BAN00014: 14 0.471456 0.703036 0.80495950 :BAN00015: 15 0.478422 0.706442 0.23107137 :BAN00016: 16 0.517787 0.724354 0.01203072 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407859973 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009666 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511764632 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954019 Ry :2S 001: 2S -59.055532657 Ry :2PP001: 2P* -50.845635229 Ry :2P 001: 2P -49.931419842 Ry :3S 001: 3S -5.867707685 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583756 Ry :2S 001: 2S -58.963706016 Ry :2PP001: 2P* -50.776052118 Ry :2P 001: 2P -49.859993392 Ry :3S 001: 3S -5.681783179 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134722 15222.345880 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011654 DN = 0.0007877 TOT = 0.0019531 :DIS : CHARGE DISTANCE ( 0.001165 for atom 1 spin 1) 0.003906 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.764E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.831E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.31E-04 1.84E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.3399E+00 0.2711E+00 0.1318E+01 0.3644E+00 :INFO : Number of Memory Steps 11 Skipping 15 :INFO : SLambda= 3.0000000 Max 3.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.866687E-01 0.000000E+00 1.216924E+00 9.165013E+00 9.238787E+00 0.000000E+00 2 2.286664E-01 0.000000E+00 5.408083E-02 1.119792E+00 3.319014E+00 0.000000E+00 3 2.386675E-05 2.817176E-05 9.542874E-06 7.151185E-01 1.788223E+00 0.000000E+00 4 2.386675E-05 -2.817176E-05 2.163849E-07 7.198929E-05 1.265406E-04 0.000000E+00 5 3.757879E-06 0.000000E+00 1.006186E-07 4.232675E-06 9.259377E-06 0.000000E+00 6 7.430196E-08 0.000000E+00 1.745218E-08 1.832497E-07 4.489358E-07 0.000000E+00 7 2.006685E-08 0.000000E+00 1.429548E-08 4.170654E-08 1.479862E-07 0.000000E+00 8 1.152634E-08 0.000000E+00 1.992714E-09 3.177387E-08 8.159965E-08 0.000000E+00 9 2.633063E-10 0.000000E+00 1.775442E-10 5.315403E-09 1.114902E-08 0.000000E+00 10 7.534263E-11 0.000000E+00 3.667531E-11 8.288688E-11 2.697157E-10 0.000000E+00 11 1.273348E-13 0.000000E+00 7.809686E-14 2.092547E-12 6.529407E-12 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.243E+00 Weight 1.000E+00 Projection -2.628E-03 :INFO : Singular value 3.370E+00 Weight 1.000E+00 Projection -2.775E-04 :INFO : Singular value 1.760E+00 Weight 1.000E+00 Projection -3.777E-04 :INFO : Singular value 1.310E-04 Weight 2.003E-02 Projection 2.335E-06 :INFO : Singular value 8.997E-06 Weight 9.636E-05 Projection 3.179E-08 :INFO : Singular value 4.521E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.508E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.968E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.121E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.672E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.506E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.02/11 = 27.46 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 3.01E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 16.73 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 5.209E-07 |PRATT|= 1.206E-03 ANGLE= 75.8 DEGREES :DIRQ : |MSR1|= 1.085E-06 |PRATT|= 7.919E-03 ANGLE= 88.3 DEGREES :DIRT : |MSR1|= 1.204E-06 |PRATT|= 8.010E-03 ANGLE= 87.6 DEGREES :MIX : MSE1 REGULARIZATION: 9.17E-04 GREED: 0.1390 Newton 1.00 0.000 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674441E-02 3.296E-09 3.244E-06 :PUP002: 0 -1 -1 3.62779116E-04 -1.600E-09 4.485E-06 :PUP003: 1 -1 0 1.79397527E-04 -4.335E-10 2.506E-06 :PUP004: 0 0 -2 -1.87419669E-03 -6.211E-10 -1.958E-07 :PUP005: 0 -2 0 -3.74972287E-03 -8.947E-10 -8.231E-07 :PUP006: 1 -1 -2 -3.46200055E-03 -5.964E-10 -1.359E-06 :PUP007: 1 -2 -1 -6.92512852E-03 -9.884E-10 -2.353E-06 :PUP008: 0 -2 -2 -7.12364662E-04 7.948E-11 -1.528E-06 :PUP009: 2 -2 0 -3.56256597E-04 -9.432E-11 -6.294E-07 :PUP010: 0 -1 -3 2.63528405E-04 4.506E-12 -1.065E-06 :PUP011: 0 -3 -1 2.63586269E-04 1.124E-10 -1.057E-06 :PUP012: 1 -3 0 2.63593712E-04 7.587E-12 -1.061E-06 :PDN001: 0 0 0 1.98503098E-02 3.474E-10 -5.805E-06 :PDN002: 0 -1 -1 -3.35705477E-03 9.706E-11 3.837E-06 :PDN003: 1 -1 0 -1.67811872E-03 -3.175E-10 3.171E-07 :PDN004: 0 0 -2 -1.64315414E-03 -1.222E-10 3.125E-06 :PDN005: 0 -2 0 -3.28567335E-03 -9.636E-10 4.948E-06 :PDN006: 1 -1 -2 -1.50955736E-03 -3.299E-10 -1.494E-06 :PDN007: 1 -2 -1 -3.01965781E-03 -8.111E-10 -3.746E-06 :PDN008: 0 -2 -2 -1.43041134E-04 -2.013E-10 -1.372E-06 :PDN009: 2 -2 0 -7.15358837E-05 1.365E-10 -6.127E-07 :PDN010: 0 -1 -3 -2.40526644E-04 1.114E-11 1.158E-06 :PDN011: 0 -3 -1 -2.40485859E-04 -9.144E-11 1.408E-06 :PDN012: 1 -3 0 -2.40472283E-04 3.548E-11 1.386E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE028: 28. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491707E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711893E-03 :DEN : DENSITY INTEGRAL = -1069.42381279 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 123 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889583 -3.3885084 -3.3885012 -0.0716194 0.3746917 :EIG00006: 0.3746954 0.3786744 0.4693913 0.4694011 2.2955901 :EIG00011: 2.2955915 2.3128520 2.7812035 2.7812065 2.8220128 :EIG00016: 2.9712212 2.9712240 3.3893564 3.3893568 3.4123073 :EIG00021: 4.1923998 5.1679578 5.1679578 5.1797688 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081856 -3.2076926 -3.2076763 -0.0437714 0.5143898 :EIG00006: 0.5143992 0.5188640 0.6454637 0.6454878 2.3072892 :EIG00011: 2.3072932 2.3228846 2.8192027 2.8192171 2.8881232 :EIG00016: 3.0178738 3.0178880 3.4286096 3.4286108 3.4527254 :EIG00021: 4.2308680 5.2221092 5.2221092 5.2351994 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390313 -3.4064811 -3.3508739 -3.2278349 -3.1956934 -3.1704576 -0.0716188 -0.0437708 0.3730211 0.3752553 0.3792641 0.4687095 0.4694400 0.5135023 0.5153021 0.5196907 0.6455518 0.6456876 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294545 :BAN00014: 14 0.471456 0.703036 0.80495950 :BAN00015: 15 0.478422 0.706442 0.23107137 :BAN00016: 16 0.517787 0.724354 0.01203073 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407860708 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008536 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302575774 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294545 :BAN00014: 14 0.471456 0.703036 0.80495950 :BAN00015: 15 0.478422 0.706442 0.23107137 :BAN00016: 16 0.517787 0.724354 0.01203073 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407860708 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009667 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511764243 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953850 Ry :2S 001: 2S -59.055532534 Ry :2PP001: 2P* -50.845635101 Ry :2P 001: 2P -49.931419715 Ry :3S 001: 3S -5.867707596 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583584 Ry :2S 001: 2S -58.963705909 Ry :2PP001: 2P* -50.776052001 Ry :2P 001: 2P -49.859993276 Ry :3S 001: 3S -5.681783116 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134721 15222.345879 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011655 DN = 0.0007879 TOT = 0.0019533 :DIS : CHARGE DISTANCE ( 0.001165 for atom 1 spin 1) 0.003907 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.764E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.831E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 16 3.00E-01 1.03E+00 5.92E-01 9.36E+00 1.06E+00 8.41E-01 8.57E-05 1.00E+00 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.50E-04 1.20E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.4977E+00 0.3692E+00 0.1473E+01 0.5592E+00 :INFO : Number of Memory Steps 12 Skipping 15 :INFO : SLambda= 2.7082091 Max 2.7082091 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.096058E+00 0.000000E+00 2.902367E+00 9.280741E+00 9.933871E+00 0.000000E+00 2 2.324112E-01 0.000000E+00 6.503020E-02 1.701652E+00 6.692774E+00 0.000000E+00 3 1.123672E-02 0.000000E+00 4.756388E-03 9.971122E-01 1.657692E+00 0.000000E+00 4 3.034142E-06 2.685518E-05 1.060128E-05 2.043353E-02 5.199044E-02 0.000000E+00 5 3.034142E-06 -2.685518E-05 2.209044E-07 5.700530E-05 1.081119E-04 0.000000E+00 6 5.505050E-06 0.000000E+00 8.349212E-08 4.348913E-06 8.532571E-06 0.000000E+00 7 9.116821E-08 0.000000E+00 1.721990E-08 1.866095E-07 4.715457E-07 0.000000E+00 8 2.241698E-08 0.000000E+00 1.315291E-08 4.423676E-08 1.393653E-07 0.000000E+00 9 1.170939E-08 0.000000E+00 2.173148E-09 2.520146E-08 7.457674E-08 0.000000E+00 10 9.664422E-10 0.000000E+00 1.450166E-10 2.893475E-09 8.508318E-09 0.000000E+00 11 5.323902E-11 0.000000E+00 3.297583E-11 8.519455E-11 6.806588E-12 0.000000E+00 12 1.134427E-13 0.000000E+00 6.357952E-14 2.094665E-12 3.060555E-10 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.969E+00 Weight 1.000E+00 Projection -2.318E-03 :INFO : Singular value 6.709E+00 Weight 1.000E+00 Projection -1.299E-03 :INFO : Singular value 1.649E+00 Weight 1.000E+00 Projection -3.434E-04 :INFO : Singular value 5.197E-02 Weight 9.997E-01 Projection -1.234E-05 :INFO : Singular value 1.122E-04 Weight 1.441E-02 Projection 2.116E-06 :INFO : Singular value 8.272E-06 Weight 7.944E-05 Projection -3.316E-08 :INFO : Singular value 4.718E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.392E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.428E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 8.516E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.053E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.805E-12 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.01/12 = 33.45 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 19.14 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.961E-07 |PRATT|= 1.379E-03 ANGLE= 81.3 DEGREES :DIRQ : |MSR1|= 3.693E-07 |PRATT|= 7.919E-03 ANGLE= 89.2 DEGREES :DIRT : |MSR1|= 4.181E-07 |PRATT|= 8.038E-03 ANGLE= 88.6 DEGREES :MIX : MSE1 REGULARIZATION: 9.28E-04 GREED: 0.1352 Newton 1.00 0.000 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674451E-02 1.062E-09 3.242E-06 :PUP002: 0 -1 -1 3.62778563E-04 -5.534E-10 4.486E-06 :PUP003: 1 -1 0 1.79397375E-04 -1.516E-10 2.507E-06 :PUP004: 0 0 -2 -1.87419690E-03 -2.067E-10 -1.953E-07 :PUP005: 0 -2 0 -3.74972316E-03 -2.907E-10 -8.223E-07 :PUP006: 1 -1 -2 -3.46200073E-03 -1.788E-10 -1.359E-06 :PUP007: 1 -2 -1 -6.92512880E-03 -2.854E-10 -2.353E-06 :PUP008: 0 -2 -2 -7.12364621E-04 4.065E-11 -1.528E-06 :PUP009: 2 -2 0 -3.56256623E-04 -2.605E-11 -6.293E-07 :PUP010: 0 -1 -3 2.63528412E-04 6.604E-12 -1.065E-06 :PUP011: 0 -3 -1 2.63586313E-04 4.382E-11 -1.057E-06 :PUP012: 1 -3 0 2.63593720E-04 8.244E-12 -1.061E-06 :PDN001: 0 0 0 1.98503100E-02 2.294E-10 -5.805E-06 :PDN002: 0 -1 -1 -3.35705471E-03 5.864E-11 3.837E-06 :PDN003: 1 -1 0 -1.67811880E-03 -8.119E-11 3.174E-07 :PDN004: 0 0 -2 -1.64315420E-03 -6.234E-11 3.125E-06 :PDN005: 0 -2 0 -3.28567372E-03 -3.697E-10 4.949E-06 :PDN006: 1 -1 -2 -1.50955746E-03 -1.011E-10 -1.494E-06 :PDN007: 1 -2 -1 -3.01965808E-03 -2.746E-10 -3.745E-06 :PDN008: 0 -2 -2 -1.43041192E-04 -5.780E-11 -1.372E-06 :PDN009: 2 -2 0 -7.15358395E-05 4.422E-11 -6.128E-07 :PDN010: 0 -1 -3 -2.40526632E-04 1.231E-11 1.158E-06 :PDN011: 0 -3 -1 -2.40485878E-04 -1.875E-11 1.408E-06 :PDN012: 1 -3 0 -2.40472260E-04 2.276E-11 1.386E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE029: 29. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491707E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711893E-03 :DEN : DENSITY INTEGRAL = -1069.42381382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 121 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889582 -3.3885084 -3.3885012 -0.0716194 0.3746917 :EIG00006: 0.3746954 0.3786744 0.4693913 0.4694012 2.2955901 :EIG00011: 2.2955915 2.3128520 2.7812036 2.7812066 2.8220128 :EIG00016: 2.9712212 2.9712240 3.3893564 3.3893568 3.4123073 :EIG00021: 4.1923998 5.1679578 5.1679578 5.1797688 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081856 -3.2076925 -3.2076763 -0.0437713 0.5143898 :EIG00006: 0.5143992 0.5188640 0.6454638 0.6454878 2.3072893 :EIG00011: 2.3072932 2.3228847 2.8192027 2.8192171 2.8881233 :EIG00016: 3.0178739 3.0178880 3.4286096 3.4286108 3.4527254 :EIG00021: 4.2308681 5.2221092 5.2221092 5.2351994 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390312 -3.4064811 -3.3508739 -3.2278349 -3.1956934 -3.1704576 -0.0716188 -0.0437708 0.3730212 0.3752553 0.3792642 0.4687095 0.4694400 0.5135024 0.5153021 0.5196908 0.6455519 0.6456876 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294545 :BAN00014: 14 0.471456 0.703036 0.80495950 :BAN00015: 15 0.478422 0.706442 0.23107137 :BAN00016: 16 0.517787 0.724355 0.01203073 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861024 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008533 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302575524 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294545 :BAN00014: 14 0.471456 0.703036 0.80495950 :BAN00015: 15 0.478422 0.706442 0.23107137 :BAN00016: 16 0.517787 0.724355 0.01203073 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861024 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009666 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511764070 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953782 Ry :2S 001: 2S -59.055532484 Ry :2PP001: 2P* -50.845635049 Ry :2P 001: 2P -49.931419663 Ry :3S 001: 3S -5.867707558 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583514 Ry :2S 001: 2S -58.963705863 Ry :2PP001: 2P* -50.776051952 Ry :2P 001: 2P -49.859993228 Ry :3S 001: 3S -5.681783086 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134720 15222.345878 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011654 DN = 0.0007879 TOT = 0.0019534 :DIS : CHARGE DISTANCE ( 0.001165 for atom 1 spin 1) 0.003907 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.764E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.830E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 17 3.00E-01 2.73E-01 2.41E-01 1.70E+01 1.20E+00 5.62E-01 6.00E-05 9.53E-01 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 5.20E-05 4.18E-07 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.6185E+00 0.4323E+00 0.1473E+01 0.7323E+00 :INFO : Number of Memory Steps 12 Skipping 16 :INFO : SLambda= 2.3129644 Max 2.3129644 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.227351E+00 0.000000E+00 4.523364E+00 8.434652E+00 1.115289E+01 0.000000E+00 2 2.249000E-01 0.000000E+00 6.243486E-02 2.552393E+00 7.291845E+00 0.000000E+00 3 9.371715E-03 0.000000E+00 4.620230E-03 9.903951E-01 1.515894E+00 0.000000E+00 4 6.465650E-04 9.946711E-04 4.581448E-04 1.582720E-02 3.906756E-02 0.000000E+00 5 6.465650E-04 -9.946711E-04 1.745522E-06 6.724735E-03 9.899640E-03 0.000000E+00 6 4.387255E-07 0.000000E+00 1.738163E-07 7.299919E-06 7.597707E-06 0.000000E+00 7 1.611573E-07 0.000000E+00 5.318303E-08 6.854120E-07 2.113787E-06 0.000000E+00 8 5.718909E-08 0.000000E+00 1.412844E-08 7.693478E-08 2.013745E-07 0.000000E+00 9 7.841117E-09 0.000000E+00 2.721738E-09 2.862473E-08 6.695416E-08 0.000000E+00 10 2.166253E-09 0.000000E+00 1.966266E-10 4.478119E-09 1.479472E-08 0.000000E+00 11 5.763423E-11 0.000000E+00 3.178368E-11 9.757293E-11 2.911002E-10 0.000000E+00 12 2.020065E-13 0.000000E+00 6.816387E-14 1.528733E-12 6.684080E-12 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.121E+01 Weight 1.000E+00 Projection -1.353E-03 :INFO : Singular value 7.293E+00 Weight 1.000E+00 Projection -2.489E-03 :INFO : Singular value 1.509E+00 Weight 1.000E+00 Projection -3.900E-04 :INFO : Singular value 3.933E-02 Weight 9.995E-01 Projection 4.199E-06 :INFO : Singular value 9.832E-03 Weight 9.927E-01 Projection -8.452E-05 :INFO : Singular value 7.700E-06 Weight 8.332E-05 Projection -6.946E-08 :INFO : Singular value 2.117E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.006E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.635E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.478E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.910E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.679E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.99/12 = 41.60 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 22.95 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 8.870E-07 |PRATT|= 1.654E-03 ANGLE= 82.9 DEGREES :DIRQ : |MSR1|= 1.238E-06 |PRATT|= 7.919E-03 ANGLE= 78.9 DEGREES :DIRT : |MSR1|= 1.523E-06 |PRATT|= 8.089E-03 ANGLE= 80.3 DEGREES :MIX : MSE1 REGULARIZATION: 8.43E-04 GREED: 0.1334 Newton 1.00 0.000 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674466E-02 1.503E-09 3.241E-06 :PUP002: 0 -1 -1 3.62782539E-04 3.977E-09 4.487E-06 :PUP003: 1 -1 0 1.79399282E-04 1.906E-09 2.507E-06 :PUP004: 0 0 -2 -1.87419605E-03 8.508E-10 -1.951E-07 :PUP005: 0 -2 0 -3.74972161E-03 1.552E-09 -8.221E-07 :PUP006: 1 -1 -2 -3.46199999E-03 7.404E-10 -1.359E-06 :PUP007: 1 -2 -1 -6.92512740E-03 1.404E-09 -2.352E-06 :PUP008: 0 -2 -2 -7.12364660E-04 -3.852E-11 -1.528E-06 :PUP009: 2 -2 0 -3.56256503E-04 1.195E-10 -6.293E-07 :PUP010: 0 -1 -3 2.63528350E-04 -6.157E-11 -1.065E-06 :PUP011: 0 -3 -1 2.63586204E-04 -1.083E-10 -1.057E-06 :PUP012: 1 -3 0 2.63593711E-04 -9.008E-12 -1.061E-06 :PDN001: 0 0 0 1.98503115E-02 1.461E-09 -5.805E-06 :PDN002: 0 -1 -1 -3.35704816E-03 6.554E-09 3.836E-06 :PDN003: 1 -1 0 -1.67811465E-03 4.148E-09 3.173E-07 :PDN004: 0 0 -2 -1.64315409E-03 1.098E-10 3.125E-06 :PDN005: 0 -2 0 -3.28567267E-03 1.047E-09 4.949E-06 :PDN006: 1 -1 -2 -1.50955878E-03 -1.314E-09 -1.494E-06 :PDN007: 1 -2 -1 -3.01965878E-03 -6.990E-10 -3.744E-06 :PDN008: 0 -2 -2 -1.43041905E-04 -7.130E-10 -1.372E-06 :PDN009: 2 -2 0 -7.15357349E-05 1.046E-10 -6.128E-07 :PDN010: 0 -1 -3 -2.40526889E-04 -2.574E-10 1.158E-06 :PDN011: 0 -3 -1 -2.40486462E-04 -5.839E-10 1.408E-06 :PDN012: 1 -3 0 -2.40472766E-04 -5.052E-10 1.386E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE030: 30. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00597 *10**21 V / m**2 V20 TOT/SRF= 0.00517 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00299 0.00000 0.00000 -0.00299 0.00000 0.00000 0.00000 -0.00299 0.00000 0.00000 -0.00299 0.00000 0.00000 0.00000 0.00597 0.00000 0.00000 0.00597 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491706E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711893E-03 :DEN : DENSITY INTEGRAL = -1069.42381785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 121 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889582 -3.3885083 -3.3885011 -0.0716194 0.3746918 :EIG00006: 0.3746954 0.3786744 0.4693913 0.4694012 2.2955901 :EIG00011: 2.2955915 2.3128520 2.7812036 2.7812066 2.8220128 :EIG00016: 2.9712212 2.9712240 3.3893564 3.3893568 3.4123074 :EIG00021: 4.1923998 5.1679578 5.1679578 5.1797688 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081856 -3.2076925 -3.2076763 -0.0437713 0.5143899 :EIG00006: 0.5143992 0.5188640 0.6454638 0.6454878 2.3072893 :EIG00011: 2.3072933 2.3228847 2.8192027 2.8192171 2.8881233 :EIG00016: 3.0178739 3.0178881 3.4286096 3.4286108 3.4527254 :EIG00021: 4.2308681 5.2221092 5.2221092 5.2351994 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390312 -3.4064811 -3.3508738 -3.2278348 -3.1956933 -3.1704576 -0.0716188 -0.0437707 0.3730212 0.3752553 0.3792642 0.4687096 0.4694401 0.5135024 0.5153021 0.5196908 0.6455519 0.6456877 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459288 0.566714 0.95294544 :BAN00014: 14 0.471456 0.703036 0.80495951 :BAN00015: 15 0.478422 0.706442 0.23107137 :BAN00016: 16 0.517787 0.724355 0.01203074 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861343 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008529 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302575261 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459288 0.566714 0.95294544 :BAN00014: 14 0.471456 0.703036 0.80495951 :BAN00015: 15 0.478422 0.706442 0.23107137 :BAN00016: 16 0.517787 0.724355 0.01203074 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861343 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009661 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511763879 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953231 Ry :2S 001: 2S -59.055532212 Ry :2PP001: 2P* -50.845634742 Ry :2P 001: 2P -49.931419360 Ry :3S 001: 3S -5.867707508 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067582958 Ry :2S 001: 2S -58.963705591 Ry :2PP001: 2P* -50.776051642 Ry :2P 001: 2P -49.859992921 Ry :3S 001: 3S -5.681783043 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134713 15222.345871 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011653 DN = 0.0007881 TOT = 0.0019534 :DIS : CHARGE DISTANCE ( 0.001165 for atom 1 spin 1) 0.003907 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.764E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.830E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 18 3.00E-01 1.80E+00 5.50E-01 5.45E+00 1.20E+00 2.81E-01 8.29E-06 1.00E+00 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.88E-04 1.52E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.5611E+00 0.4700E+00 0.1490E+01 0.5949E+00 :INFO : Number of Memory Steps 12 Skipping 17 :INFO : SLambda= 2.1276365 Max 2.1276365 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.616651E+00 0.000000E+00 2.799999E+00 7.910479E+00 1.098220E+01 0.000000E+00 2 7.734421E-01 0.000000E+00 9.386099E-01 2.949427E+00 5.379582E+00 0.000000E+00 3 1.328877E-01 0.000000E+00 3.784247E-02 6.618154E-01 2.292880E+00 0.000000E+00 4 3.083892E-03 0.000000E+00 1.260915E-03 4.723661E-01 8.338602E-01 0.000000E+00 5 -4.911416E-04 0.000000E+00 2.919998E-05 5.673562E-03 1.224410E-02 0.000000E+00 6 1.110714E-05 0.000000E+00 2.123917E-07 2.320709E-04 3.905721E-04 0.000000E+00 7 -1.086104E-06 0.000000E+00 7.766397E-08 6.170232E-06 7.396770E-06 0.000000E+00 8 1.074245E-07 0.000000E+00 2.095200E-08 1.638346E-07 5.223307E-07 0.000000E+00 9 9.808860E-09 0.000000E+00 2.590495E-09 3.798472E-08 7.839903E-08 0.000000E+00 10 6.137582E-09 0.000000E+00 3.028035E-10 6.747573E-09 2.014476E-08 0.000000E+00 11 5.451407E-11 0.000000E+00 3.638473E-11 1.038543E-10 5.192249E-12 0.000000E+00 12 -6.807396E-14 0.000000E+00 6.638189E-14 1.680389E-12 3.023870E-10 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.115E+01 Weight 1.000E+00 Projection -1.821E-03 :INFO : Singular value 5.316E+00 Weight 1.000E+00 Projection -2.476E-03 :INFO : Singular value 2.318E+00 Weight 1.000E+00 Projection -1.101E-04 :INFO : Singular value 8.227E-01 Weight 1.000E+00 Projection -2.665E-04 :INFO : Singular value 1.225E-02 Weight 9.958E-01 Projection 2.388E-05 :INFO : Singular value 3.917E-04 Weight 1.969E-01 Projection 4.957E-05 :INFO : Singular value 7.577E-06 Weight 9.173E-05 Projection 5.738E-08 :INFO : Singular value 5.136E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.764E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.013E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.024E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.190E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.19/12 = 43.27 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 27.73 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.392E-06 |PRATT|= 1.998E-03 ANGLE= 125.3 DEGREES :DIRQ : |MSR1|= 1.697E-06 |PRATT|= 7.918E-03 ANGLE= 110.2 DEGREES :DIRT : |MSR1|= 2.195E-06 |PRATT|= 8.166E-03 ANGLE= 110.4 DEGREES :MIX : MSE1 REGULARIZATION: 7.91E-04 GREED: 0.1324 Newton 1.00 0.000 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674427E-02 -3.918E-09 3.241E-06 :PUP002: 0 -1 -1 3.62779388E-04 -3.152E-09 4.482E-06 :PUP003: 1 -1 0 1.79397419E-04 -1.863E-09 2.505E-06 :PUP004: 0 0 -2 -1.87419634E-03 -2.961E-10 -1.961E-07 :PUP005: 0 -2 0 -3.74972238E-03 -7.681E-10 -8.237E-07 :PUP006: 1 -1 -2 -3.46199986E-03 1.272E-10 -1.360E-06 :PUP007: 1 -2 -1 -6.92512723E-03 1.648E-10 -2.354E-06 :PUP008: 0 -2 -2 -7.12364449E-04 2.107E-10 -1.528E-06 :PUP009: 2 -2 0 -3.56256434E-04 6.928E-11 -6.295E-07 :PUP010: 0 -1 -3 2.63528573E-04 2.230E-10 -1.065E-06 :PUP011: 0 -3 -1 2.63586369E-04 1.649E-10 -1.057E-06 :PUP012: 1 -3 0 2.63593867E-04 1.560E-10 -1.061E-06 :PDN001: 0 0 0 1.98503122E-02 7.536E-10 -5.806E-06 :PDN002: 0 -1 -1 -3.35705546E-03 -7.298E-09 3.830E-06 :PDN003: 1 -1 0 -1.67811915E-03 -4.501E-09 3.135E-07 :PDN004: 0 0 -2 -1.64315434E-03 -2.491E-10 3.125E-06 :PDN005: 0 -2 0 -3.28567385E-03 -1.179E-09 4.948E-06 :PDN006: 1 -1 -2 -1.50955647E-03 2.308E-09 -1.492E-06 :PDN007: 1 -2 -1 -3.01965720E-03 1.583E-09 -3.744E-06 :PDN008: 0 -2 -2 -1.43040571E-04 1.334E-09 -1.371E-06 :PDN009: 2 -2 0 -7.15360524E-05 -3.175E-10 -6.130E-07 :PDN010: 0 -1 -3 -2.40526452E-04 4.375E-10 1.158E-06 :PDN011: 0 -3 -1 -2.40485376E-04 1.086E-09 1.409E-06 :PDN012: 1 -3 0 -2.40471922E-04 8.435E-10 1.387E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE031: 31. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00590 *10**21 V / m**2 V20 TOT/SRF= 0.00511 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00295 0.00000 0.00000 -0.00295 0.00000 0.00000 0.00000 -0.00295 0.00000 0.00000 -0.00295 0.00000 0.00000 0.00000 0.00590 0.00000 0.00000 0.00590 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491706E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711893E-03 :DEN : DENSITY INTEGRAL = -1069.42381221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 121 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889583 -3.3885084 -3.3885013 -0.0716194 0.3746917 :EIG00006: 0.3746954 0.3786744 0.4693913 0.4694011 2.2955901 :EIG00011: 2.2955915 2.3128521 2.7812036 2.7812066 2.8220128 :EIG00016: 2.9712212 2.9712240 3.3893564 3.3893568 3.4123073 :EIG00021: 4.1923998 5.1679578 5.1679578 5.1797688 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081856 -3.2076925 -3.2076763 -0.0437714 0.5143898 :EIG00006: 0.5143992 0.5188640 0.6454637 0.6454878 2.3072892 :EIG00011: 2.3072932 2.3228846 2.8192027 2.8192171 2.8881233 :EIG00016: 3.0178739 3.0178880 3.4286096 3.4286108 3.4527254 :EIG00021: 4.2308680 5.2221091 5.2221092 5.2351994 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390313 -3.4064811 -3.3508739 -3.2278349 -3.1956934 -3.1704576 -0.0716188 -0.0437708 0.3730211 0.3752553 0.3792641 0.4687095 0.4694400 0.5135023 0.5153021 0.5196907 0.6455519 0.6456876 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294546 :BAN00014: 14 0.471456 0.703036 0.80495950 :BAN00015: 15 0.478422 0.706442 0.23107137 :BAN00016: 16 0.517787 0.724354 0.01203072 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407860723 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008532 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302575751 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294546 :BAN00014: 14 0.471456 0.703036 0.80495950 :BAN00015: 15 0.478422 0.706442 0.23107137 :BAN00016: 16 0.517787 0.724354 0.01203072 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407860723 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009664 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511764200 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953879 Ry :2S 001: 2S -59.055532611 Ry :2PP001: 2P* -50.845635174 Ry :2P 001: 2P -49.931419788 Ry :3S 001: 3S -5.867707604 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583615 Ry :2S 001: 2S -58.963705982 Ry :2PP001: 2P* -50.776052072 Ry :2P 001: 2P -49.859993347 Ry :3S 001: 3S -5.681783110 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134721 15222.345879 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011656 DN = 0.0007877 TOT = 0.0019533 :DIS : CHARGE DISTANCE ( 0.001166 for atom 1 spin 1) 0.003907 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.765E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.831E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 19 2.66E-01 7.10E-01 2.64E-01 5.95E+00 1.16E+00 3.18E-01 1.57E-05 1.00E+00 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.69E-04 2.20E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.6974E+00 0.5957E+00 0.1419E+01 0.6974E+00 :INFO : Number of Memory Steps 12 Skipping 18 :INFO : SLambda= 1.6785578 Max 1.6785578 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.527538E+00 0.000000E+00 2.937816E+00 7.277781E+00 1.013644E+01 0.000000E+00 2 2.060950E+00 0.000000E+00 2.485976E+00 2.295875E+00 5.453787E+00 0.000000E+00 3 3.806280E-01 0.000000E+00 3.806519E-01 1.357077E+00 2.891948E+00 0.000000E+00 4 1.342471E-01 0.000000E+00 3.009659E-02 6.530781E-01 9.961525E-01 0.000000E+00 5 4.878682E-03 0.000000E+00 2.178997E-03 4.072336E-01 1.080956E+00 0.000000E+00 6 2.578897E-04 0.000000E+00 1.651957E-05 8.654482E-03 1.518757E-02 0.000000E+00 7 -2.396316E-05 0.000000E+00 1.620487E-07 2.968904E-04 3.954518E-04 0.000000E+00 8 2.900780E-07 0.000000E+00 4.857434E-08 4.091891E-06 4.415264E-06 0.000000E+00 9 -1.007855E-07 0.000000E+00 3.427543E-09 7.822034E-08 1.976429E-07 0.000000E+00 10 5.589129E-10 0.000000E+00 1.092181E-10 4.295189E-09 1.055262E-08 0.000000E+00 11 6.106807E-11 0.000000E+00 4.285377E-11 1.126323E-10 2.867377E-10 0.000000E+00 12 -4.902788E-13 0.000000E+00 8.715483E-14 1.795950E-12 4.982347E-12 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.073E+01 Weight 1.000E+00 Projection -2.445E-03 :INFO : Singular value 5.490E+00 Weight 1.000E+00 Projection -8.435E-04 :INFO : Singular value 2.796E+00 Weight 1.000E+00 Projection -2.208E-03 :INFO : Singular value 1.085E+00 Weight 1.000E+00 Projection -4.335E-05 :INFO : Singular value 9.643E-01 Weight 1.000E+00 Projection -1.031E-04 :INFO : Singular value 1.519E-02 Weight 9.977E-01 Projection -4.766E-05 :INFO : Singular value 3.951E-04 Weight 2.277E-01 Projection -7.412E-05 :INFO : Singular value 4.510E-06 Weight 3.839E-05 Projection 8.570E-08 :INFO : Singular value 1.940E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.052E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.866E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.982E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 6.23/12 = 51.88 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 36.09 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 4.398E-06 |PRATT|= 2.601E-03 ANGLE= 70.4 DEGREES :DIRQ : |MSR1|= 1.933E-06 |PRATT|= 7.919E-03 ANGLE= 59.5 DEGREES :DIRT : |MSR1|= 4.804E-06 |PRATT|= 8.335E-03 ANGLE= 73.1 DEGREES :MIX : MSE1 REGULARIZATION: 7.28E-04 GREED: 0.1320 Newton 1.00 0.001 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674345E-02 -8.229E-09 3.243E-06 :PUP002: 0 -1 -1 3.62777694E-04 -1.694E-09 4.486E-06 :PUP003: 1 -1 0 1.79396935E-04 -4.838E-10 2.507E-06 :PUP004: 0 0 -2 -1.87419699E-03 -6.445E-10 -1.956E-07 :PUP005: 0 -2 0 -3.74972326E-03 -8.795E-10 -8.228E-07 :PUP006: 1 -1 -2 -3.46200090E-03 -1.034E-09 -1.359E-06 :PUP007: 1 -2 -1 -6.92512915E-03 -1.922E-09 -2.354E-06 :PUP008: 0 -2 -2 -7.12364902E-04 -4.532E-10 -1.529E-06 :PUP009: 2 -2 0 -3.56256768E-04 -3.341E-10 -6.295E-07 :PUP010: 0 -1 -3 2.63528031E-04 -5.427E-10 -1.065E-06 :PUP011: 0 -3 -1 2.63585935E-04 -4.345E-10 -1.057E-06 :PUP012: 1 -3 0 2.63593334E-04 -5.331E-10 -1.061E-06 :PDN001: 0 0 0 1.98503015E-02 -1.076E-08 -5.808E-06 :PDN002: 0 -1 -1 -3.35705796E-03 -2.502E-09 3.837E-06 :PDN003: 1 -1 0 -1.67811958E-03 -4.247E-10 3.176E-07 :PDN004: 0 0 -2 -1.64315401E-03 3.321E-10 3.125E-06 :PDN005: 0 -2 0 -3.28567208E-03 1.766E-09 4.949E-06 :PDN006: 1 -1 -2 -1.50955753E-03 -1.054E-09 -1.494E-06 :PDN007: 1 -2 -1 -3.01965695E-03 2.499E-10 -3.745E-06 :PDN008: 0 -2 -2 -1.43041274E-04 -7.033E-10 -1.372E-06 :PDN009: 2 -2 0 -7.15358399E-05 2.125E-10 -6.126E-07 :PDN010: 0 -1 -3 -2.40526657E-04 -2.050E-10 1.158E-06 :PDN011: 0 -3 -1 -2.40486060E-04 -6.844E-10 1.408E-06 :PDN012: 1 -3 0 -2.40472528E-04 -6.056E-10 1.386E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE032: 32. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00594 *10**21 V / m**2 V20 TOT/SRF= 0.00514 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00297 0.00000 0.00000 -0.00297 0.00000 0.00000 0.00000 -0.00297 0.00000 0.00000 -0.00297 0.00000 0.00000 0.00000 0.00594 0.00000 0.00000 0.00594 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491708E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711892E-03 :DEN : DENSITY INTEGRAL = -1069.42381157 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 121 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889582 -3.3885084 -3.3885012 -0.0716195 0.3746917 :EIG00006: 0.3746954 0.3786744 0.4693913 0.4694011 2.2955900 :EIG00011: 2.2955914 2.3128519 2.7812034 2.7812064 2.8220127 :EIG00016: 2.9712211 2.9712239 3.3893563 3.3893567 3.4123072 :EIG00021: 4.1923996 5.1679577 5.1679577 5.1797687 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081855 -3.2076925 -3.2076763 -0.0437715 0.5143898 :EIG00006: 0.5143992 0.5188640 0.6454638 0.6454878 2.3072891 :EIG00011: 2.3072930 2.3228845 2.8192025 2.8192169 2.8881231 :EIG00016: 3.0178737 3.0178879 3.4286094 3.4286107 3.4527252 :EIG00021: 4.2308679 5.2221090 5.2221090 5.2351992 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390312 -3.4064810 -3.3508739 -3.2278348 -3.1956933 -3.1704576 -0.0716189 -0.0437709 0.3730212 0.3752553 0.3792642 0.4687095 0.4694400 0.5135024 0.5153021 0.5196908 0.6455519 0.6456877 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459288 0.566714 0.95294542 :BAN00014: 14 0.471456 0.703036 0.80495953 :BAN00015: 15 0.478422 0.706442 0.23107139 :BAN00016: 16 0.517787 0.724355 0.01203072 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407860956 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1998 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008536 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302575686 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459288 0.566714 0.95294542 :BAN00014: 14 0.471456 0.703036 0.80495953 :BAN00015: 15 0.478422 0.706442 0.23107139 :BAN00016: 16 0.517787 0.724355 0.01203072 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407860956 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009668 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511764038 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954395 Ry :2S 001: 2S -59.055532578 Ry :2PP001: 2P* -50.845635203 Ry :2P 001: 2P -49.931419812 Ry :3S 001: 3S -5.867707536 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584130 Ry :2S 001: 2S -58.963705926 Ry :2PP001: 2P* -50.776052083 Ry :2P 001: 2P -49.859993353 Ry :3S 001: 3S -5.681783012 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211159 0.000000 15215.134728 15222.345887 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011642 DN = 0.0007880 TOT = 0.0019522 :DIS : CHARGE DISTANCE ( 0.001164 for atom 1 spin 1) 0.003904 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.466E-04 , 2.763E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.829E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 20 2.89E-01 7.64E-01 2.14E-01 5.04E+00 1.16E+00 2.45E-01 7.83E-06 7.95E-01 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 5.76E-04 4.80E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.4774E+00 0.4113E+00 0.1493E+01 0.5823E+00 :INFO : Number of Memory Steps 12 Skipping 19 :INFO : SLambda= 2.4311478 Max 2.4311478 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.945648E+00 0.000000E+00 2.521571E+00 7.435987E+00 1.663938E+01 0.000000E+00 2 1.223896E-01 0.000000E+00 1.648207E-01 4.352787E+00 4.790628E+00 0.000000E+00 3 5.429592E-02 0.000000E+00 4.145811E-02 1.147309E-01 3.583192E-01 0.000000E+00 4 6.645874E-03 0.000000E+00 4.733020E-03 7.596079E-02 2.111053E-01 0.000000E+00 5 7.231942E-03 0.000000E+00 2.489884E-03 1.222833E-02 2.994042E-02 0.000000E+00 6 8.185332E-05 0.000000E+00 3.691587E-06 8.271769E-03 2.652907E-02 0.000000E+00 7 9.252237E-06 0.000000E+00 3.145968E-07 2.892193E-05 4.855856E-05 0.000000E+00 8 2.687236E-08 5.231847E-08 4.528566E-08 4.986732E-06 7.512061E-06 0.000000E+00 9 2.687236E-08 -5.231847E-08 2.494345E-09 1.183946E-06 1.337363E-06 0.000000E+00 10 -6.081006E-08 0.000000E+00 1.042593E-09 4.631366E-09 1.358806E-08 0.000000E+00 11 -2.868117E-12 0.000000E+00 4.062560E-11 2.815148E-10 1.045801E-09 0.000000E+00 12 3.738539E-11 0.000000E+00 2.321114E-12 6.922532E-12 2.238343E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.679E+01 Weight 1.000E+00 Projection -8.083E-04 :INFO : Singular value 4.821E+00 Weight 1.000E+00 Projection -3.743E-03 :INFO : Singular value 3.579E-01 Weight 1.000E+00 Projection -3.131E-04 :INFO : Singular value 2.106E-01 Weight 1.000E+00 Projection -1.992E-04 :INFO : Singular value 3.029E-02 Weight 9.994E-01 Projection -5.879E-05 :INFO : Singular value 2.593E-02 Weight 9.992E-01 Projection -3.682E-05 :INFO : Singular value 4.945E-05 Weight 4.404E-03 Projection -3.230E-06 :INFO : Singular value 7.424E-06 Weight 9.967E-05 Projection -6.318E-08 :INFO : Singular value 1.336E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.356E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.044E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.233E-11 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 6.00/12 = 50.03 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 46.91 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 2.727E-06 |PRATT|= 3.378E-03 ANGLE= 75.0 DEGREES :DIRQ : |MSR1|= 1.346E-06 |PRATT|= 7.918E-03 ANGLE= 49.3 DEGREES :DIRT : |MSR1|= 3.041E-06 |PRATT|= 8.608E-03 ANGLE= 69.1 DEGREES :MIX : MSE1 REGULARIZATION: 7.44E-04 GREED: 0.1318 Newton 1.00 0.000 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674301E-02 -4.388E-09 3.256E-06 :PUP002: 0 -1 -1 3.62776267E-04 -1.427E-09 4.486E-06 :PUP003: 1 -1 0 1.79396591E-04 -3.437E-10 2.506E-06 :PUP004: 0 0 -2 -1.87419717E-03 -1.762E-10 -1.951E-07 :PUP005: 0 -2 0 -3.74972325E-03 8.247E-12 -8.223E-07 :PUP006: 1 -1 -2 -3.46200075E-03 1.428E-10 -1.359E-06 :PUP007: 1 -2 -1 -6.92512866E-03 4.975E-10 -2.352E-06 :PUP008: 0 -2 -2 -7.12364854E-04 4.814E-11 -1.528E-06 :PUP009: 2 -2 0 -3.56256791E-04 -2.314E-11 -6.291E-07 :PUP010: 0 -1 -3 2.63527772E-04 -2.589E-10 -1.065E-06 :PUP011: 0 -3 -1 2.63585769E-04 -1.662E-10 -1.056E-06 :PUP012: 1 -3 0 2.63593122E-04 -2.117E-10 -1.061E-06 :PDN001: 0 0 0 1.98502969E-02 -4.597E-09 -5.792E-06 :PDN002: 0 -1 -1 -3.35705638E-03 1.579E-09 3.837E-06 :PDN003: 1 -1 0 -1.67811762E-03 1.959E-09 3.165E-07 :PDN004: 0 0 -2 -1.64315403E-03 -1.910E-11 3.125E-06 :PDN005: 0 -2 0 -3.28567124E-03 8.455E-10 4.947E-06 :PDN006: 1 -1 -2 -1.50955880E-03 -1.272E-09 -1.493E-06 :PDN007: 1 -2 -1 -3.01965732E-03 -3.676E-10 -3.745E-06 :PDN008: 0 -2 -2 -1.43042007E-04 -7.337E-10 -1.371E-06 :PDN009: 2 -2 0 -7.15356338E-05 2.060E-10 -6.128E-07 :PDN010: 0 -1 -3 -2.40526588E-04 6.812E-11 1.158E-06 :PDN011: 0 -3 -1 -2.40486438E-04 -3.779E-10 1.408E-06 :PDN012: 1 -3 0 -2.40472799E-04 -2.713E-10 1.386E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693249 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE033: 33. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00599 *10**21 V / m**2 V20 TOT/SRF= 0.00519 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00300 0.00000 0.00000 -0.00300 0.00000 0.00000 0.00000 -0.00300 0.00000 0.00000 -0.00300 0.00000 0.00000 0.00000 0.00599 0.00000 0.00000 0.00599 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491709E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711893E-03 :DEN : DENSITY INTEGRAL = -1069.42380598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889583 -3.3885085 -3.3885013 -0.0716196 0.3746916 :EIG00006: 0.3746953 0.3786743 0.4693912 0.4694010 2.2955899 :EIG00011: 2.2955913 2.3128518 2.7812033 2.7812063 2.8220126 :EIG00016: 2.9712210 2.9712238 3.3893562 3.3893566 3.4123071 :EIG00021: 4.1923995 5.1679575 5.1679576 5.1797686 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081856 -3.2076926 -3.2076764 -0.0437716 0.5143898 :EIG00006: 0.5143991 0.5188639 0.6454637 0.6454877 2.3072890 :EIG00011: 2.3072930 2.3228844 2.8192024 2.8192168 2.8881230 :EIG00016: 3.0178736 3.0178878 3.4286094 3.4286106 3.4527252 :EIG00021: 4.2308678 5.2221089 5.2221089 5.2351991 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390313 -3.4064812 -3.3508740 -3.2278349 -3.1956934 -3.1704576 -0.0716190 -0.0437710 0.3730211 0.3752552 0.3792641 0.4687095 0.4694399 0.5135023 0.5153020 0.5196907 0.6455518 0.6456876 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459288 0.566714 0.95294544 :BAN00014: 14 0.471456 0.703036 0.80495952 :BAN00015: 15 0.478422 0.706442 0.23107139 :BAN00016: 16 0.517787 0.724354 0.01203070 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407859978 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1998 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008536 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302576491 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459288 0.566714 0.95294544 :BAN00014: 14 0.471456 0.703036 0.80495952 :BAN00015: 15 0.478422 0.706442 0.23107139 :BAN00016: 16 0.517787 0.724354 0.01203070 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407859978 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009666 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511764594 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954983 Ry :2S 001: 2S -59.055532915 Ry :2PP001: 2P* -50.845635575 Ry :2P 001: 2P -49.931420180 Ry :3S 001: 3S -5.867707647 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584711 Ry :2S 001: 2S -58.963706254 Ry :2PP001: 2P* -50.776052445 Ry :2P 001: 2P -49.859993712 Ry :3S 001: 3S -5.681783108 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211159 0.000000 15215.134734 15222.345893 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011642 DN = 0.0007877 TOT = 0.0019519 :DIS : CHARGE DISTANCE ( 0.001164 for atom 1 spin 1) 0.003904 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.466E-04 , 2.762E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.829E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 21 3.00E-01 1.46E+00 2.93E-01 4.38E+00 1.26E+00 1.10E-01 2.41E-06 7.16E-01 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.53E-04 3.04E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.6169E+00 0.5043E+00 0.1498E+01 0.7330E+00 :INFO : Number of Memory Steps 12 Skipping 20 :INFO : SLambda= 1.9830467 Max 1.9830467 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.702512E+00 0.000000E+00 4.388102E+00 8.166104E+00 1.934603E+01 0.000000E+00 2 7.869625E-02 0.000000E+00 9.484008E-02 3.620375E+00 3.777033E+00 0.000000E+00 3 5.452185E-02 0.000000E+00 6.557452E-02 1.292577E-01 2.604225E-01 0.000000E+00 4 2.886547E-02 0.000000E+00 1.596383E-02 4.374853E-02 1.462712E-01 0.000000E+00 5 3.213665E-03 0.000000E+00 1.441400E-03 3.496526E-02 9.376941E-02 0.000000E+00 6 3.282298E-04 0.000000E+00 1.278629E-04 4.135476E-03 1.123908E-02 0.000000E+00 7 1.552309E-05 0.000000E+00 1.024059E-06 1.397342E-03 2.026142E-03 0.000000E+00 8 -2.497088E-06 0.000000E+00 1.236010E-07 1.432287E-05 1.981238E-05 0.000000E+00 9 7.122796E-07 0.000000E+00 1.580132E-08 1.971116E-06 2.698735E-06 0.000000E+00 10 -4.540130E-08 0.000000E+00 8.972399E-10 8.149391E-07 9.955089E-07 0.000000E+00 11 -1.143011E-10 0.000000E+00 2.082804E-11 4.417080E-10 1.387561E-09 0.000000E+00 12 -1.019905E-12 0.000000E+00 2.790038E-12 5.633767E-12 1.301693E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.956E+01 Weight 1.000E+00 Projection -8.732E-04 :INFO : Singular value 3.796E+00 Weight 1.000E+00 Projection -4.392E-03 :INFO : Singular value 2.595E-01 Weight 1.000E+00 Projection -3.512E-05 :INFO : Singular value 1.468E-01 Weight 1.000E+00 Projection 2.674E-04 :INFO : Singular value 9.298E-02 Weight 9.999E-01 Projection -2.114E-04 :INFO : Singular value 1.129E-02 Weight 9.948E-01 Projection 5.542E-05 :INFO : Singular value 2.002E-03 Weight 8.574E-01 Projection -2.721E-06 :INFO : Singular value 1.993E-05 Weight 5.955E-04 Projection -5.188E-07 :INFO : Singular value 2.728E-06 Weight 1.116E-05 Projection 7.118E-09 :INFO : Singular value 9.802E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.388E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.299E-11 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 6.85/12 = 57.11 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 59.04 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 7.774E-07 |PRATT|= 4.251E-03 ANGLE= 116.9 DEGREES :DIRQ : |MSR1|= 5.630E-07 |PRATT|= 7.917E-03 ANGLE= 80.9 DEGREES :DIRT : |MSR1|= 9.599E-07 |PRATT|= 8.986E-03 ANGLE= 95.2 DEGREES :MIX : MSE1 REGULARIZATION: 8.17E-04 GREED: 0.1317 Newton 1.00 0.000 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674308E-02 6.922E-10 3.260E-06 :PUP002: 0 -1 -1 3.62775413E-04 -8.545E-10 4.487E-06 :PUP003: 1 -1 0 1.79396205E-04 -3.861E-10 2.506E-06 :PUP004: 0 0 -2 -1.87419715E-03 1.090E-11 -1.949E-07 :PUP005: 0 -2 0 -3.74972320E-03 4.985E-11 -8.223E-07 :PUP006: 1 -1 -2 -3.46200048E-03 2.738E-10 -1.359E-06 :PUP007: 1 -2 -1 -6.92512806E-03 5.940E-10 -2.353E-06 :PUP008: 0 -2 -2 -7.12364695E-04 1.592E-10 -1.528E-06 :PUP009: 2 -2 0 -3.56256706E-04 8.536E-11 -6.291E-07 :PUP010: 0 -1 -3 2.63527853E-04 8.088E-11 -1.064E-06 :PUP011: 0 -3 -1 2.63585858E-04 8.982E-11 -1.056E-06 :PUP012: 1 -3 0 2.63593218E-04 9.605E-11 -1.060E-06 :PDN001: 0 0 0 1.98502980E-02 1.177E-09 -5.787E-06 :PDN002: 0 -1 -1 -3.35705575E-03 6.266E-10 3.835E-06 :PDN003: 1 -1 0 -1.67811710E-03 5.214E-10 3.145E-07 :PDN004: 0 0 -2 -1.64315413E-03 -1.038E-10 3.125E-06 :PDN005: 0 -2 0 -3.28567143E-03 -1.918E-10 4.946E-06 :PDN006: 1 -1 -2 -1.50955895E-03 -1.535E-10 -1.492E-06 :PDN007: 1 -2 -1 -3.01965749E-03 -1.766E-10 -3.745E-06 :PDN008: 0 -2 -2 -1.43042076E-04 -6.808E-11 -1.371E-06 :PDN009: 2 -2 0 -7.15356185E-05 1.537E-11 -6.130E-07 :PDN010: 0 -1 -3 -2.40526441E-04 1.473E-10 1.158E-06 :PDN011: 0 -3 -1 -2.40486320E-04 1.181E-10 1.409E-06 :PDN012: 1 -3 0 -2.40472665E-04 1.340E-10 1.387E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693249 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE034: 34. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00600 *10**21 V / m**2 V20 TOT/SRF= 0.00519 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00300 0.00000 0.00000 -0.00300 0.00000 0.00000 0.00000 -0.00300 0.00000 0.00000 -0.00300 0.00000 0.00000 0.00000 0.00600 0.00000 0.00000 0.00600 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491709E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711893E-03 :DEN : DENSITY INTEGRAL = -1069.42380257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889584 -3.3885086 -3.3885014 -0.0716196 0.3746916 :EIG00006: 0.3746952 0.3786742 0.4693911 0.4694010 2.2955899 :EIG00011: 2.2955913 2.3128518 2.7812033 2.7812063 2.8220125 :EIG00016: 2.9712210 2.9712238 3.3893562 3.3893565 3.4123071 :EIG00021: 4.1923995 5.1679576 5.1679576 5.1797686 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081857 -3.2076927 -3.2076764 -0.0437716 0.5143897 :EIG00006: 0.5143990 0.5188639 0.6454636 0.6454876 2.3072890 :EIG00011: 2.3072930 2.3228844 2.8192024 2.8192168 2.8881230 :EIG00016: 3.0178736 3.0178878 3.4286093 3.4286106 3.4527251 :EIG00021: 4.2308678 5.2221089 5.2221089 5.2351991 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390314 -3.4064813 -3.3508741 -3.2278350 -3.1956935 -3.1704577 -0.0716190 -0.0437710 0.3730210 0.3752551 0.3792640 0.4687094 0.4694398 0.5135022 0.5153020 0.5196906 0.6455517 0.6456875 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294546 :BAN00014: 14 0.471456 0.703036 0.80495951 :BAN00015: 15 0.478422 0.706442 0.23107139 :BAN00016: 16 0.517787 0.724354 0.01203070 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407859282 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008536 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302577016 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294546 :BAN00014: 14 0.471456 0.703036 0.80495951 :BAN00015: 15 0.478422 0.706442 0.23107139 :BAN00016: 16 0.517787 0.724354 0.01203070 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407859282 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009667 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511765007 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067955196 Ry :2S 001: 2S -59.055533143 Ry :2PP001: 2P* -50.845635805 Ry :2P 001: 2P -49.931420411 Ry :3S 001: 3S -5.867707744 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584922 Ry :2S 001: 2S -58.963706485 Ry :2PP001: 2P* -50.776052677 Ry :2P 001: 2P -49.859993944 Ry :3S 001: 3S -5.681783207 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134736 15222.345895 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011648 DN = 0.0007874 TOT = 0.0019522 :DIS : CHARGE DISTANCE ( 0.001165 for atom 1 spin 1) 0.003904 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.466E-04 , 2.763E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.829E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 22 2.60E-01 6.52E-01 3.57E-01 3.81E+00 1.25E+00 5.02E-02 1.47E-06 6.44E-01 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.98E+00 3.53E-04 3.04E-06 6.18E-01 34 1.32E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.07E-04 9.60E-07 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.7525E+00 0.6017E+00 0.1307E+01 0.8854E+00 :INFO : Number of Memory Steps 12 Skipping 21 :INFO : SLambda= 1.6620763 Max 1.6620763 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.301541E+00 0.000000E+00 6.332348E+00 8.078071E+00 1.844947E+01 0.000000E+00 2 4.755582E-01 0.000000E+00 3.051447E-01 2.819540E+00 2.885971E+00 0.000000E+00 3 7.878219E-02 0.000000E+00 1.146468E-01 9.929153E-01 1.855281E+00 0.000000E+00 4 5.148522E-02 0.000000E+00 4.081928E-02 5.459726E-02 1.605274E-01 0.000000E+00 5 3.858349E-03 0.000000E+00 1.757176E-03 4.612068E-02 1.196496E-01 0.000000E+00 6 5.731478E-04 0.000000E+00 2.633152E-04 5.565218E-03 1.294184E-02 0.000000E+00 7 1.853733E-04 0.000000E+00 1.008121E-04 2.917063E-03 3.810536E-03 0.000000E+00 8 -1.226984E-05 0.000000E+00 3.814462E-07 2.680402E-04 5.662879E-04 0.000000E+00 9 -4.745202E-07 4.480238E-07 1.308632E-07 4.536369E-06 5.960326E-06 0.000000E+00 10 -4.745202E-07 -4.480238E-07 1.351737E-08 9.635018E-07 1.676315E-06 0.000000E+00 11 8.240856E-10 0.000000E+00 2.154628E-11 1.033653E-09 3.226843E-09 0.000000E+00 12 9.537808E-12 0.000000E+00 6.672677E-12 1.097042E-11 1.832813E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.919E+01 Weight 1.000E+00 Projection -8.514E-04 :INFO : Singular value 2.928E+00 Weight 1.000E+00 Projection -5.343E-03 :INFO : Singular value 1.785E+00 Weight 1.000E+00 Projection -1.007E-04 :INFO : Singular value 1.627E-01 Weight 1.000E+00 Projection 4.200E-04 :INFO : Singular value 1.172E-01 Weight 1.000E+00 Projection 3.870E-04 :INFO : Singular value 1.299E-02 Weight 9.961E-01 Projection -1.015E-04 :INFO : Singular value 3.770E-03 Weight 9.561E-01 Projection 7.453E-05 :INFO : Singular value 5.667E-04 Weight 3.298E-01 Projection -1.197E-04 :INFO : Singular value 5.964E-06 Weight 5.451E-05 Projection -1.211E-07 :INFO : Singular value 1.673E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.228E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.832E-11 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 7.28/12 = 60.68 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 71.38 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.535E-05 |PRATT|= 5.140E-03 ANGLE= 77.4 DEGREES :DIRQ : |MSR1|= 2.973E-06 |PRATT|= 7.917E-03 ANGLE= 60.1 DEGREES :DIRT : |MSR1|= 1.564E-05 |PRATT|= 9.440E-03 ANGLE= 78.7 DEGREES :MIX : MSE1 REGULARIZATION: 8.08E-04 GREED: 0.1316 Newton 1.00 0.002 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017765 :CTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369826 TOT = 24.982235 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674130E-02 -1.779E-08 3.257E-06 :PUP002: 0 -1 -1 3.62777813E-04 2.401E-09 4.489E-06 :PUP003: 1 -1 0 1.79397935E-04 1.730E-09 2.507E-06 :PUP004: 0 0 -2 -1.87419682E-03 3.366E-10 -1.948E-07 :PUP005: 0 -2 0 -3.74972198E-03 1.224E-09 -8.221E-07 :PUP006: 1 -1 -2 -3.46200003E-03 4.468E-10 -1.359E-06 :PUP007: 1 -2 -1 -6.92512695E-03 1.115E-09 -2.353E-06 :PUP008: 0 -2 -2 -7.12365066E-04 -3.710E-10 -1.528E-06 :PUP009: 2 -2 0 -3.56256992E-04 -2.865E-10 -6.292E-07 :PUP010: 0 -1 -3 2.63526813E-04 -1.040E-09 -1.064E-06 :PUP011: 0 -3 -1 2.63584945E-04 -9.132E-10 -1.057E-06 :PUP012: 1 -3 0 2.63592202E-04 -1.016E-09 -1.061E-06 :PDN001: 0 0 0 1.98502819E-02 -1.610E-08 -5.791E-06 :PDN002: 0 -1 -1 -3.35705480E-03 9.566E-10 3.836E-06 :PDN003: 1 -1 0 -1.67811526E-03 1.838E-09 3.146E-07 :PDN004: 0 0 -2 -1.64315350E-03 6.257E-10 3.125E-06 :PDN005: 0 -2 0 -3.28566855E-03 2.879E-09 4.947E-06 :PDN006: 1 -1 -2 -1.50955990E-03 -9.532E-10 -1.492E-06 :PDN007: 1 -2 -1 -3.01965617E-03 1.323E-09 -3.745E-06 :PDN008: 0 -2 -2 -1.43042878E-04 -8.024E-10 -1.371E-06 :PDN009: 2 -2 0 -7.15352825E-05 3.359E-10 -6.130E-07 :PDN010: 0 -1 -3 -2.40526933E-04 -4.914E-10 1.158E-06 :PDN011: 0 -3 -1 -2.40487451E-04 -1.132E-09 1.409E-06 :PDN012: 1 -3 0 -2.40473704E-04 -1.040E-09 1.387E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE035: 35. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00608 *10**21 V / m**2 V20 TOT/SRF= 0.00526 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00304 0.00000 0.00000 -0.00304 0.00000 0.00000 0.00000 -0.00304 0.00000 0.00000 -0.00304 0.00000 0.00000 0.00000 0.00608 0.00000 0.00000 0.00608 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491712E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711894E-03 :DEN : DENSITY INTEGRAL = -1069.42379918 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 124 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889584 -3.3885086 -3.3885014 -0.0716199 0.3746915 :EIG00006: 0.3746951 0.3786741 0.4693911 0.4694009 2.2955895 :EIG00011: 2.2955909 2.3128515 2.7812030 2.7812060 2.8220123 :EIG00016: 2.9712207 2.9712235 3.3893559 3.3893563 3.4123068 :EIG00021: 4.1923992 5.1679572 5.1679573 5.1797683 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081857 -3.2076926 -3.2076764 -0.0437720 0.5143897 :EIG00006: 0.5143990 0.5188638 0.6454636 0.6454876 2.3072886 :EIG00011: 2.3072926 2.3228840 2.8192021 2.8192165 2.8881227 :EIG00016: 3.0178733 3.0178874 3.4286091 3.4286103 3.4527249 :EIG00021: 4.2308675 5.2221085 5.2221086 5.2351988 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390315 -3.4064813 -3.3508741 -3.2278350 -3.1956935 -3.1704577 -0.0716193 -0.0437714 0.3730209 0.3752550 0.3792639 0.4687093 0.4694397 0.5135022 0.5153019 0.5196906 0.6455517 0.6456874 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074925 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983942 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459287 0.566714 0.95294542 :BAN00014: 14 0.471455 0.703036 0.80495955 :BAN00015: 15 0.478422 0.706442 0.23107142 :BAN00016: 16 0.517787 0.724354 0.01203068 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233212 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407858508 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1998 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008541 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302577806 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72464 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074925 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983942 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459287 0.566714 0.95294542 :BAN00014: 14 0.471455 0.703036 0.80495955 :BAN00015: 15 0.478422 0.706442 0.23107142 :BAN00016: 16 0.517787 0.724354 0.01203068 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233212 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407858508 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009664 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893056 :SUM : SUM OF EIGENVALUES = -8.511765352 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067955869 Ry :2S 001: 2S -59.055533229 Ry :2PP001: 2P* -50.845635959 Ry :2P 001: 2P -49.931420559 Ry :3S 001: 3S -5.867707764 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067585591 Ry :2S 001: 2S -58.963706532 Ry :2PP001: 2P* -50.776052800 Ry :2P 001: 2P -49.859994060 Ry :3S 001: 3S -5.681783160 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211160 0.000000 15215.134744 15222.345903 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016348 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017765 :OTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369826 TOT = 24.982235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011629 DN = 0.0007876 TOT = 0.0019506 :DIS : CHARGE DISTANCE ( 0.001163 for atom 1 spin 1) 0.003901 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.464E-04 , 2.760E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.977E-01 , 8.827E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 23 2.00E-01 9.72E-01 3.82E-01 3.25E+00 1.27E+00 2.85E-02 5.03E-07 6.18E-01 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.98E+00 3.53E-04 3.04E-06 6.18E-01 34 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.66E+00 1.07E-04 9.60E-07 6.18E-01 35 1.32E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.66E-03 1.56E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.6727E+00 0.5405E+00 0.1256E+01 0.7323E+00 :INFO : Number of Memory Steps 12 Skipping 22 :INFO : SLambda= 1.8502098 Max 1.8502098 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.286629E+00 0.000000E+00 5.400187E+00 1.006913E+01 2.353656E+01 0.000000E+00 2 1.272583E-02 0.000000E+00 1.708261E-02 1.903092E+00 1.923301E+00 0.000000E+00 3 8.606400E-03 0.000000E+00 8.752404E-03 1.200523E-02 3.219510E-02 0.000000E+00 4 3.824272E-03 0.000000E+00 2.451205E-03 8.693620E-03 2.002226E-02 0.000000E+00 5 1.038259E-03 0.000000E+00 1.120439E-03 5.306890E-03 1.447453E-02 0.000000E+00 6 3.561124E-04 0.000000E+00 1.417362E-04 9.492599E-04 2.617872E-03 0.000000E+00 7 4.468101E-05 0.000000E+00 1.808783E-05 6.525544E-04 1.551561E-03 0.000000E+00 8 -1.673509E-06 0.000000E+00 5.219974E-07 1.690225E-04 2.669650E-04 0.000000E+00 9 -8.208111E-07 0.000000E+00 3.296254E-08 1.287970E-06 1.833466E-06 0.000000E+00 10 3.796529E-07 0.000000E+00 1.472243E-08 4.675505E-07 6.823387E-07 0.000000E+00 11 -2.242672E-08 0.000000E+00 9.040966E-10 1.043321E-07 5.263179E-10 0.000000E+00 12 2.437007E-10 0.000000E+00 1.213570E-11 1.742684E-10 1.854073E-07 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 2.358E+01 Weight 1.000E+00 Projection -6.718E-04 :INFO : Singular value 1.927E+00 Weight 1.000E+00 Projection -6.973E-03 :INFO : Singular value 3.283E-02 Weight 9.991E-01 Projection -7.837E-05 :INFO : Singular value 2.004E-02 Weight 9.975E-01 Projection 3.265E-04 :INFO : Singular value 1.434E-02 Weight 9.951E-01 Projection -4.101E-05 :INFO : Singular value 2.615E-03 Weight 8.709E-01 Projection -1.702E-04 :INFO : Singular value 1.540E-03 Weight 7.004E-01 Projection -5.531E-05 :INFO : Singular value 2.655E-04 Weight 6.501E-02 Projection 6.394E-06 :INFO : Singular value 1.873E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.803E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.819E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.262E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 6.63/12 = 55.23 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 83.42 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.248E-05 |PRATT|= 6.001E-03 ANGLE= 79.3 DEGREES :DIRQ : |MSR1|= 2.091E-06 |PRATT|= 7.916E-03 ANGLE= 74.5 DEGREES :DIRT : |MSR1|= 1.266E-05 |PRATT|= 9.933E-03 ANGLE= 81.6 DEGREES :MIX : MSE1 REGULARIZATION: 1.01E-03 GREED: 0.1316 Newton 1.00 0.001 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612410 DN = 11.369826 TOT = 24.982236 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674004E-02 -1.263E-08 3.282E-06 :PUP002: 0 -1 -1 3.62781758E-04 3.944E-09 4.484E-06 :PUP003: 1 -1 0 1.79400488E-04 2.553E-09 2.504E-06 :PUP004: 0 0 -2 -1.87419589E-03 9.315E-10 -1.953E-07 :PUP005: 0 -2 0 -3.74971960E-03 2.379E-09 -8.239E-07 :PUP006: 1 -1 -2 -3.46199828E-03 1.752E-09 -1.360E-06 :PUP007: 1 -2 -1 -6.92512318E-03 3.762E-09 -2.355E-06 :PUP008: 0 -2 -2 -7.12364884E-04 1.815E-10 -1.528E-06 :PUP009: 2 -2 0 -3.56257107E-04 -1.144E-10 -6.288E-07 :PUP010: 0 -1 -3 2.63526007E-04 -8.053E-10 -1.063E-06 :PUP011: 0 -3 -1 2.63584281E-04 -6.646E-10 -1.055E-06 :PUP012: 1 -3 0 2.63591363E-04 -8.394E-10 -1.059E-06 :PDN001: 0 0 0 1.98502713E-02 -1.065E-08 -5.767E-06 :PDN002: 0 -1 -1 -3.35705310E-03 1.695E-09 3.831E-06 :PDN003: 1 -1 0 -1.67811547E-03 -2.072E-10 3.107E-07 :PDN004: 0 0 -2 -1.64315245E-03 1.056E-09 3.124E-06 :PDN005: 0 -2 0 -3.28566754E-03 1.009E-09 4.944E-06 :PDN006: 1 -1 -2 -1.50955849E-03 1.410E-09 -1.491E-06 :PDN007: 1 -2 -1 -3.01965388E-03 2.285E-09 -3.746E-06 :PDN008: 0 -2 -2 -1.43042709E-04 1.687E-10 -1.370E-06 :PDN009: 2 -2 0 -7.15349393E-05 3.432E-10 -6.133E-07 :PDN010: 0 -1 -3 -2.40527392E-04 -4.592E-10 1.158E-06 :PDN011: 0 -3 -1 -2.40488015E-04 -5.633E-10 1.410E-06 :PDN012: 1 -3 0 -2.40474110E-04 -4.050E-10 1.388E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE036: 36. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00609 *10**21 V / m**2 V20 TOT/SRF= 0.00527 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00304 0.00000 0.00000 -0.00304 0.00000 0.00000 0.00000 -0.00304 0.00000 0.00000 -0.00304 0.00000 0.00000 0.00000 0.00609 0.00000 0.00000 0.00609 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491714E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711895E-03 :DEN : DENSITY INTEGRAL = -1069.42379536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889586 -3.3885087 -3.3885016 -0.0716202 0.3746913 :EIG00006: 0.3746950 0.3786740 0.4693909 0.4694007 2.2955893 :EIG00011: 2.2955907 2.3128512 2.7812027 2.7812057 2.8220120 :EIG00016: 2.9712204 2.9712232 3.3893556 3.3893560 3.4123066 :EIG00021: 4.1923990 5.1679570 5.1679570 5.1797680 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081858 -3.2076927 -3.2076765 -0.0437722 0.5143895 :EIG00006: 0.5143988 0.5188637 0.6454634 0.6454874 2.3072883 :EIG00011: 2.3072923 2.3228837 2.8192018 2.8192162 2.8881224 :EIG00016: 3.0178730 3.0178872 3.4286088 3.4286100 3.4527246 :EIG00021: 4.2308672 5.2221083 5.2221083 5.2351985 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390316 -3.4064814 -3.3508743 -3.2278351 -3.1956936 -3.1704578 -0.0716196 -0.0437716 0.3730207 0.3752548 0.3792637 0.4687091 0.4694396 0.5135020 0.5153017 0.5196904 0.6455515 0.6456873 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074925 0.309353 1.00000000 :BAN00008: 8 -0.047100 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308456 0.437261 1.00000000 :BAN00011: 11 0.377652 0.543696 0.99983942 :BAN00012: 12 0.415245 0.546715 0.99915351 :BAN00013: 13 0.459287 0.566714 0.95294541 :BAN00014: 14 0.471455 0.703036 0.80495956 :BAN00015: 15 0.478422 0.706441 0.23107144 :BAN00016: 16 0.517787 0.724354 0.01203066 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233212 0.00000000 :BAN00019: 19 1.058515 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499462 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407856779 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1998 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008538 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302579264 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72464 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074925 0.309353 1.00000000 :BAN00008: 8 -0.047100 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308456 0.437261 1.00000000 :BAN00011: 11 0.377652 0.543696 0.99983942 :BAN00012: 12 0.415245 0.546715 0.99915351 :BAN00013: 13 0.459287 0.566714 0.95294541 :BAN00014: 14 0.471455 0.703036 0.80495956 :BAN00015: 15 0.478422 0.706441 0.23107144 :BAN00016: 16 0.517787 0.724354 0.01203066 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233212 0.00000000 :BAN00019: 19 1.058515 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499462 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407856779 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009669 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893056 :SUM : SUM OF EIGENVALUES = -8.511766286 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067956002 Ry :2S 001: 2S -59.055533342 Ry :2PP001: 2P* -50.845636075 Ry :2P 001: 2P -49.931420675 Ry :3S 001: 3S -5.867707913 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067585722 Ry :2S 001: 2S -58.963706639 Ry :2PP001: 2P* -50.776052911 Ry :2P 001: 2P -49.859994171 Ry :3S 001: 3S -5.681783277 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211160 0.000000 15215.134743 15222.345903 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016348 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368941 TOT = 24.982376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017764 :OTO001: CHARGE SPHERE 1 UP = 13.612410 DN = 11.369826 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011623 DN = 0.0007878 TOT = 0.0019501 :DIS : CHARGE DISTANCE ( 0.001162 for atom 1 spin 1) 0.003900 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.463E-04 , 2.758E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.977E-01 , 8.826E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 24 2.00E-01 9.58E-01 3.82E-01 2.84E+00 1.37E+00 3.19E-02 5.10E-07 6.18E-01 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.98E+00 3.53E-04 3.04E-06 6.18E-01 34 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.66E+00 1.07E-04 9.60E-07 6.18E-01 35 1.32E-01 9.99E-01 3.82E-01 2.50E-02 1.85E+00 1.66E-03 1.56E-05 6.18E-01 36 1.32E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.27E-03 1.27E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.7236E+00 0.6063E+00 0.1253E+01 0.7537E+00 :INFO : Number of Memory Steps 12 Skipping 23 :INFO : SLambda= 1.6378188 Max 1.6378188 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.246718E+00 0.000000E+00 6.251407E+00 1.100580E+01 2.450918E+01 0.000000E+00 2 1.854858E-02 0.000000E+00 1.988577E-02 9.670516E-01 9.749542E-01 0.000000E+00 3 4.782983E-03 0.000000E+00 6.637472E-03 1.695008E-02 4.512058E-02 0.000000E+00 4 3.390673E-03 0.000000E+00 3.561557E-03 4.686426E-03 8.774054E-03 0.000000E+00 5 1.485303E-03 0.000000E+00 9.105238E-04 2.740102E-03 8.849959E-03 0.000000E+00 6 2.205904E-04 0.000000E+00 9.689256E-05 2.306279E-03 5.413087E-03 0.000000E+00 7 1.569847E-05 7.900644E-06 1.773139E-05 3.347792E-04 7.680747E-04 0.000000E+00 8 1.569847E-05 -7.900644E-06 4.746119E-06 1.232686E-04 1.547748E-04 0.000000E+00 9 -1.846725E-06 0.000000E+00 3.481724E-08 1.007231E-05 2.730630E-05 0.000000E+00 10 1.116619E-07 0.000000E+00 1.072770E-08 4.054428E-07 5.949305E-07 0.000000E+00 11 3.975685E-08 0.000000E+00 3.461105E-09 1.728150E-07 2.213128E-07 0.000000E+00 12 1.386145E-08 0.000000E+00 4.584724E-11 4.148343E-08 5.868139E-08 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 2.453E+01 Weight 1.000E+00 Projection -5.954E-04 :INFO : Singular value 9.782E-01 Weight 1.000E+00 Projection -1.040E-02 :INFO : Singular value 4.521E-02 Weight 9.994E-01 Projection -4.634E-04 :INFO : Singular value 8.959E-03 Weight 9.851E-01 Projection 7.764E-05 :INFO : Singular value 8.756E-03 Weight 9.844E-01 Projection -5.173E-04 :INFO : Singular value 5.384E-03 Weight 9.599E-01 Projection -6.481E-06 :INFO : Singular value 7.669E-04 Weight 3.268E-01 Projection -4.752E-06 :INFO : Singular value 1.580E-04 Weight 2.020E-02 Projection 1.467E-06 :INFO : Singular value 2.657E-05 Weight 5.824E-04 Projection -1.227E-06 :INFO : Singular value 5.947E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.213E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.856E-08 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 6.28/12 = 52.30 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 95.03 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 8.451E-06 |PRATT|= 6.833E-03 ANGLE= 77.4 DEGREES :DIRQ : |MSR1|= 1.747E-06 |PRATT|= 7.915E-03 ANGLE= 78.9 DEGREES :DIRT : |MSR1|= 8.629E-06 |PRATT|= 1.046E-02 ANGLE= 80.3 DEGREES :MIX : MSE1 REGULARIZATION: 1.10E-03 GREED: 0.1316 Newton 1.00 0.001 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612410 DN = 11.369826 TOT = 24.982236 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10673933E-02 -7.072E-09 3.298E-06 :PUP002: 0 -1 -1 3.62783486E-04 1.728E-09 4.480E-06 :PUP003: 1 -1 0 1.79401750E-04 1.262E-09 2.502E-06 :PUP004: 0 0 -2 -1.87419492E-03 9.616E-10 -1.964E-07 :PUP005: 0 -2 0 -3.74971737E-03 2.233E-09 -8.265E-07 :PUP006: 1 -1 -2 -3.46199627E-03 2.015E-09 -1.362E-06 :PUP007: 1 -2 -1 -6.92511897E-03 4.215E-09 -2.359E-06 :PUP008: 0 -2 -2 -7.12364445E-04 4.393E-10 -1.528E-06 :PUP009: 2 -2 0 -3.56257046E-04 6.125E-11 -6.287E-07 :PUP010: 0 -1 -3 2.63525636E-04 -3.716E-10 -1.062E-06 :PUP011: 0 -3 -1 2.63584011E-04 -2.699E-10 -1.055E-06 :PUP012: 1 -3 0 2.63590963E-04 -3.994E-10 -1.058E-06 :PDN001: 0 0 0 1.98502647E-02 -6.586E-09 -5.753E-06 :PDN002: 0 -1 -1 -3.35705133E-03 1.766E-09 3.828E-06 :PDN003: 1 -1 0 -1.67811599E-03 -5.202E-10 3.102E-07 :PDN004: 0 0 -2 -1.64315128E-03 1.164E-09 3.123E-06 :PDN005: 0 -2 0 -3.28566683E-03 7.131E-10 4.943E-06 :PDN006: 1 -1 -2 -1.50955682E-03 1.676E-09 -1.492E-06 :PDN007: 1 -2 -1 -3.01965182E-03 2.066E-09 -3.748E-06 :PDN008: 0 -2 -2 -1.43042436E-04 2.729E-10 -1.370E-06 :PDN009: 2 -2 0 -7.15346768E-05 2.625E-10 -6.136E-07 :PDN010: 0 -1 -3 -2.40527456E-04 -6.464E-11 1.159E-06 :PDN011: 0 -3 -1 -2.40488037E-04 -2.212E-11 1.410E-06 :PDN012: 1 -3 0 -2.40473972E-04 1.376E-10 1.388E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE037: 37. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00608 *10**21 V / m**2 V20 TOT/SRF= 0.00526 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00304 0.00000 0.00000 -0.00304 0.00000 0.00000 0.00000 -0.00304 0.00000 0.00000 -0.00304 0.00000 0.00000 0.00000 0.00608 0.00000 0.00000 0.00608 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491714E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711895E-03 :DEN : DENSITY INTEGRAL = -1069.42379116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889588 -3.3885089 -3.3885018 -0.0716204 0.3746911 :EIG00006: 0.3746948 0.3786738 0.4693907 0.4694005 2.2955891 :EIG00011: 2.2955905 2.3128510 2.7812025 2.7812055 2.8220118 :EIG00016: 2.9712202 2.9712230 3.3893554 3.3893558 3.4123064 :EIG00021: 4.1923988 5.1679568 5.1679568 5.1797678 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 181 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081860 -3.2076929 -3.2076767 -0.0437724 0.5143893 :EIG00006: 0.5143987 0.5188635 0.6454632 0.6454873 2.3072882 :EIG00011: 2.3072922 2.3228836 2.8192017 2.8192160 2.8881223 :EIG00016: 3.0178728 3.0178870 3.4286086 3.4286098 3.4527244 :EIG00021: 4.2308670 5.2221081 5.2221081 5.2351983 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390318 -3.4064816 -3.3508744 -3.2278353 -3.1956938 -3.1704580 -0.0716198 -0.0437718 0.3730205 0.3752546 0.3792635 0.4687089 0.4694394 0.5135018 0.5153016 0.5196903 0.6455514 0.6456871 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074925 0.309353 1.00000000 :BAN00008: 8 -0.047100 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308456 0.437261 1.00000000 :BAN00011: 11 0.377652 0.543696 0.99983943 :BAN00012: 12 0.415245 0.546715 0.99915351 :BAN00013: 13 0.459287 0.566714 0.95294542 :BAN00014: 14 0.471455 0.703036 0.80495955 :BAN00015: 15 0.478422 0.706441 0.23107145 :BAN00016: 16 0.517787 0.724354 0.01203065 :BAN00017: 17 0.566320 1.219390 0.00000000 :BAN00018: 18 0.641571 1.233212 0.00000000 :BAN00019: 19 1.058515 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499848 0.00000000 :BAN00021: 21 1.200809 1.499462 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407854893 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1998 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008533 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302580787 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074925 0.309353 1.00000000 :BAN00008: 8 -0.047100 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308456 0.437261 1.00000000 :BAN00011: 11 0.377652 0.543696 0.99983943 :BAN00012: 12 0.415245 0.546715 0.99915351 :BAN00013: 13 0.459287 0.566714 0.95294542 :BAN00014: 14 0.471455 0.703036 0.80495955 :BAN00015: 15 0.478422 0.706441 0.23107145 :BAN00016: 16 0.517787 0.724354 0.01203065 :BAN00017: 17 0.566320 1.219390 0.00000000 :BAN00018: 18 0.641571 1.233212 0.00000000 :BAN00019: 19 1.058515 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499848 0.00000000 :BAN00021: 21 1.200809 1.499462 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407854893 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009670 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893056 :SUM : SUM OF EIGENVALUES = -8.511767346 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067955996 Ry :2S 001: 2S -59.055533512 Ry :2PP001: 2P* -50.845636225 Ry :2P 001: 2P -49.931420826 Ry :3S 001: 3S -5.867708104 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067585715 Ry :2S 001: 2S -58.963706813 Ry :2PP001: 2P* -50.776053065 Ry :2P 001: 2P -49.859994326 Ry :3S 001: 3S -5.681783458 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211160 0.000000 15215.134741 15222.345901 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016348 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368941 TOT = 24.982376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017764 :OTO001: CHARGE SPHERE 1 UP = 13.612410 DN = 11.369826 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011625 DN = 0.0007878 TOT = 0.0019503 :DIS : CHARGE DISTANCE ( 0.001163 for atom 1 spin 1) 0.003901 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.463E-04 , 2.758E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.977E-01 , 8.826E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.98E+00 3.53E-04 3.04E-06 6.18E-01 34 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.66E+00 1.07E-04 9.60E-07 6.18E-01 35 1.32E-01 9.99E-01 3.82E-01 2.50E-02 1.85E+00 1.66E-03 1.56E-05 6.18E-01 36 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.64E+00 1.27E-03 1.27E-05 6.18E-01 37 1.32E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 8.25E-04 8.63E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8181E+00 0.6542E+00 0.1280E+01 0.8285E+00 :INFO : Number of Memory Steps 12 Skipping 24 :INFO : SLambda= 1.2232706 Max 1.2232706 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 9.682350E+00 0.000000E+00 7.963490E+00 1.191650E+01 2.375909E+01 0.000000E+00 2 5.791194E-02 0.000000E+00 5.664721E-02 7.267801E-02 1.447508E-01 0.000000E+00 3 4.991278E-03 0.000000E+00 6.899863E-03 5.223675E-03 1.063253E-02 0.000000E+00 4 3.354749E-03 0.000000E+00 3.033273E-03 3.228060E-03 8.118797E-03 0.000000E+00 5 1.212291E-03 0.000000E+00 1.045512E-03 1.652218E-03 3.339847E-03 0.000000E+00 6 4.959420E-04 0.000000E+00 4.546183E-04 5.384480E-04 1.137325E-03 0.000000E+00 7 5.152276E-05 0.000000E+00 3.114266E-05 1.090245E-04 1.889968E-04 0.000000E+00 8 2.720663E-05 0.000000E+00 5.855320E-06 7.370086E-05 1.159020E-04 0.000000E+00 9 6.321465E-07 0.000000E+00 4.176783E-07 1.345311E-06 2.134054E-06 0.000000E+00 10 6.098867E-09 0.000000E+00 8.882569E-09 1.977119E-07 2.546112E-07 0.000000E+00 11 2.803908E-08 0.000000E+00 6.204158E-09 1.353598E-07 1.645301E-07 0.000000E+00 12 4.177944E-08 0.000000E+00 2.223639E-09 2.329588E-08 2.853425E-08 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 2.378E+01 Weight 1.000E+00 Projection 5.730E-04 :INFO : Singular value 1.447E-01 Weight 9.999E-01 Projection 6.966E-03 :INFO : Singular value 1.068E-02 Weight 9.877E-01 Projection 2.256E-02 :INFO : Singular value 8.180E-03 Weight 9.792E-01 Projection -1.007E-01 :INFO : Singular value 3.353E-03 Weight 8.879E-01 Projection -2.322E-02 :INFO : Singular value 1.134E-03 Weight 4.751E-01 Projection -8.271E-02 :INFO : Singular value 2.067E-04 Weight 2.922E-02 Projection 3.091E-03 :INFO : Singular value 1.047E-04 Weight 7.654E-03 Projection -3.858E-04 :INFO : Singular value 2.138E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.548E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.643E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.848E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.37/12 = 44.72 % :DLIM : Beta Active 7.725E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DTRUS: Lambda 2.183E+02 Increment 7.276E-12 Iterations 182 DMIX 0.0075 :INFOA: Angle SubSpace to MSR1 57.00 :DIRM : MEMORY 12/8 RESCALE 106.22 RED 1.00 PRED 0.38 NEXT 0.96 BETA 0.77 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 2.237E-04 |PRATT|= 7.635E-03 ANGLE= 25.3 DEGREES :DIRQ : |MSR1|= 1.599E-04 |PRATT|= 7.915E-03 ANGLE= 74.1 DEGREES :DIRT : |MSR1|= 2.749E-04 |PRATT|= 1.100E-02 ANGLE= 51.3 DEGREES :MIX : MSE1 REGULARIZATION: 1.19E-03 GREED: 0.0878 LMStep 0.05 0.025 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493494 DN = 0.524266 TOT = 1.017760 :CTO001: CHARGE SPHERE 1 UP = 13.612401 DN = 11.369839 TOT = 24.982240 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24256 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674993E-02 1.059E-07 3.305E-06 :PUP002: 0 -1 -1 3.62994325E-04 2.108E-07 4.479E-06 :PUP003: 1 -1 0 1.79481641E-04 7.989E-08 2.501E-06 :PUP004: 0 0 -2 -1.87420341E-03 -8.489E-09 -1.974E-07 :PUP005: 0 -2 0 -3.74976261E-03 -4.524E-08 -8.286E-07 :PUP006: 1 -1 -2 -3.46210407E-03 -1.078E-07 -1.364E-06 :PUP007: 1 -2 -1 -6.92535219E-03 -2.332E-07 -2.363E-06 :PUP008: 0 -2 -2 -7.12426539E-04 -6.209E-08 -1.529E-06 :PUP009: 2 -2 0 -3.56279100E-04 -2.205E-08 -6.289E-07 :PUP010: 0 -1 -3 2.63508174E-04 -1.746E-08 -1.062E-06 :PUP011: 0 -3 -1 2.63559699E-04 -2.431E-08 -1.054E-06 :PUP012: 1 -3 0 2.63572375E-04 -1.859E-08 -1.058E-06 :PDN001: 0 0 0 1.98501027E-02 -1.620E-07 -5.746E-06 :PDN002: 0 -1 -1 -3.35707549E-03 -2.415E-08 3.827E-06 :PDN003: 1 -1 0 -1.67812715E-03 -1.116E-08 3.109E-07 :PDN004: 0 0 -2 -1.64312353E-03 2.775E-08 3.122E-06 :PDN005: 0 -2 0 -3.28555459E-03 1.122E-07 4.942E-06 :PDN006: 1 -1 -2 -1.50961587E-03 -5.905E-08 -1.494E-06 :PDN007: 1 -2 -1 -3.01971325E-03 -6.143E-08 -3.751E-06 :PDN008: 0 -2 -2 -1.43065541E-04 -2.310E-08 -1.371E-06 :PDN009: 2 -2 0 -7.15480631E-05 -1.339E-08 -6.139E-07 :PDN010: 0 -1 -3 -2.40555359E-04 -2.790E-08 1.159E-06 :PDN011: 0 -3 -1 -2.40516836E-04 -2.880E-08 1.410E-06 :PDN012: 1 -3 0 -2.40509411E-04 -3.544E-08 1.388E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE038: 38. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00674 *10**21 V / m**2 V20 TOT/SRF= 0.00584 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00337 0.00000 0.00000 -0.00337 0.00000 0.00000 0.00000 -0.00337 0.00000 0.00000 -0.00337 0.00000 0.00000 0.00000 0.00674 0.00000 0.00000 0.00674 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491722E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711734E-03 :DEN : DENSITY INTEGRAL = -1069.42459037 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76668 v5,v5c,v5x -0.98927 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4099 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889390 -3.3884891 -3.3884821 -0.0716185 0.3747062 :EIG00006: 0.3747095 0.3786887 0.4694077 0.4694177 2.2955894 :EIG00011: 2.2955908 2.3128510 2.7812060 2.7812090 2.8220171 :EIG00016: 2.9712241 2.9712269 3.3893615 3.3893617 3.4123122 :EIG00021: 4.1924015 5.1679594 5.1679594 5.1797705 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 131 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081658 -3.2076728 -3.2076563 -0.0437725 0.5144032 :EIG00006: 0.5144130 0.5188777 0.6454791 0.6455032 2.3072873 :EIG00011: 2.3072913 2.3228823 2.8192032 2.8192177 2.8881243 :EIG00016: 3.0178748 3.0178891 3.4286144 3.4286158 3.4527299 :EIG00021: 4.2308679 5.2221077 5.2221077 5.2351980 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390119 -3.4064615 -3.3508549 -3.2278149 -3.1956739 -3.1704377 -0.0716179 -0.0437719 0.3730356 0.3752694 0.3792786 0.4687260 0.4694565 0.5135159 0.5153158 0.5197043 0.6455673 0.6457031 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192702 -3.170268 1.00000000 :BAN00007: 7 -0.074923 0.309364 1.00000000 :BAN00008: 8 -0.047100 0.337375 1.00000000 :BAN00009: 9 0.298452 0.385154 1.00000000 :BAN00010: 10 0.308469 0.437273 1.00000000 :BAN00011: 11 0.377667 0.543714 0.99983925 :BAN00012: 12 0.415261 0.546732 0.99915305 :BAN00013: 13 0.459300 0.566732 0.95294190 :BAN00014: 14 0.471472 0.703053 0.80496240 :BAN00015: 15 0.478435 0.706460 0.23107172 :BAN00016: 16 0.517801 0.724372 0.01203168 :BAN00017: 17 0.566334 1.219393 0.00000000 :BAN00018: 18 0.641587 1.233215 0.00000000 :BAN00019: 19 1.058526 1.498967 0.00000000 :BAN00020: 20 1.112667 1.499854 0.00000000 :BAN00021: 21 1.200815 1.499467 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408010606 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6143 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1998 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1994 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008580 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106930 :SUM : SUM OF EIGENVALUES = -8.302460801 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55442 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72465 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60565 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192702 -3.170268 1.00000000 :BAN00007: 7 -0.074923 0.309364 1.00000000 :BAN00008: 8 -0.047100 0.337375 1.00000000 :BAN00009: 9 0.298452 0.385154 1.00000000 :BAN00010: 10 0.308469 0.437273 1.00000000 :BAN00011: 11 0.377667 0.543714 0.99983925 :BAN00012: 12 0.415261 0.546732 0.99915305 :BAN00013: 13 0.459300 0.566732 0.95294190 :BAN00014: 14 0.471472 0.703053 0.80496240 :BAN00015: 15 0.478435 0.706460 0.23107172 :BAN00016: 16 0.517801 0.724372 0.01203168 :BAN00017: 17 0.566334 1.219393 0.00000000 :BAN00018: 18 0.641587 1.233215 0.00000000 :BAN00019: 19 1.058526 1.498967 0.00000000 :BAN00020: 20 1.112667 1.499854 0.00000000 :BAN00021: 21 1.200815 1.499467 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408010606 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3855 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009593 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893069 :SUM : SUM OF EIGENVALUES = -8.511674424 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39549 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067902040 Ry :2S 001: 2S -59.055480160 Ry :2PP001: 2P* -50.845581808 Ry :2P 001: 2P -49.931366502 Ry :3S 001: 3S -5.867687164 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067532205 Ry :2S 001: 2S -58.963652168 Ry :2PP001: 2P* -50.775997852 Ry :2P 001: 2P -49.859939173 Ry :3S 001: 3S -5.681761834 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211267 0.000000 15215.134210 15222.345477 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.009 -302.347 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492913 DN = 0.523461 TOT = 1.016373 :NTO001: CHARGE SPHERE 1 UP = 13.613409 DN = 11.368942 TOT = 24.982351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493494 DN = 0.524266 TOT = 1.017760 :OTO001: CHARGE SPHERE 1 UP = 13.612401 DN = 11.369839 TOT = 24.982240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0010503 DN = 0.0008401 TOT = 0.0018904 :DIS : CHARGE DISTANCE ( 0.001050 for atom 1 spin 1) 0.003781 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.391E-04 , 2.621E-02 % :CHARG: CLM CHARGE /ATOM 89.67434 RMS 1.952E-01 , 8.711E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.98E+00 3.53E-04 3.04E-06 6.18E-01 34 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.66E+00 1.07E-04 9.60E-07 6.18E-01 35 1.32E-01 9.99E-01 3.82E-01 2.50E-02 1.85E+00 1.66E-03 1.56E-05 6.18E-01 36 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.64E+00 1.27E-03 1.27E-05 6.18E-01 37 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.22E+00 8.25E-04 8.63E-06 6.18E-01 38 8.78E-02 -1.00E+00 9.61E-01 -1.00E+01 1.00E+00 2.50E-02 2.75E-04 7.73E-01 :NORMS: 1/Froebius, Min, Max, Used 0.3598E+00 0.3588E+00 0.1374E+01 0.3833E+00 :INFO : Number of Memory Steps 13 Skipping 24 :INFO : SLambda= 1.8349060 Max 1.8349060 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.232511E+00 0.000000E+00 1.672690E+00 1.299549E+01 1.893135E+01 0.000000E+00 2 9.014514E-03 0.000000E+00 1.027906E-02 4.416599E-03 1.644991E-02 0.000000E+00 3 5.109985E-05 0.000000E+00 5.955314E-05 4.831434E-05 1.422301E-04 0.000000E+00 4 3.071744E-05 0.000000E+00 3.960749E-05 2.401848E-05 7.896287E-05 0.000000E+00 5 1.443316E-05 0.000000E+00 1.559781E-05 1.407904E-05 4.052753E-05 0.000000E+00 6 2.604116E-06 0.000000E+00 1.143737E-06 8.314998E-06 1.494942E-05 0.000000E+00 7 2.273782E-07 8.209996E-08 2.923671E-07 1.011797E-06 1.282170E-06 0.000000E+00 8 2.273782E-07 -8.209996E-08 1.646279E-07 1.860149E-07 6.619042E-07 0.000000E+00 9 1.161546E-07 0.000000E+00 4.193150E-08 8.381310E-08 2.862873E-07 0.000000E+00 10 1.907835E-09 0.000000E+00 1.329775E-09 3.965178E-09 7.618953E-09 0.000000E+00 11 5.666789E-11 0.000000E+00 5.315063E-11 1.110813E-09 3.044237E-10 0.000000E+00 12 2.279084E-10 0.000000E+00 3.903090E-11 9.095631E-10 1.515835E-09 0.000000E+00 13 1.846695E-10 0.000000E+00 1.341434E-11 2.122029E-10 1.212935E-09 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.894E+01 Weight 1.000E+00 Projection 1.677E-03 :INFO : Singular value 1.645E-02 Weight 9.938E-01 Projection -7.534E-02 :INFO : Singular value 1.435E-04 Weight 1.205E-02 Projection 3.689E-03 :INFO : Singular value 7.843E-05 Weight 3.629E-03 Projection 2.324E-03 :INFO : Singular value 4.071E-05 Weight 9.805E-04 Projection -1.976E-06 :INFO : Singular value 1.516E-05 Weight 1.360E-04 Projection -2.113E-04 :INFO : Singular value 1.427E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.919E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.823E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.734E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.509E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.206E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.023E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.01/13 = 15.47 % :DLIM : Beta Active 8.691E-01 :TRUST: Step 6.54E-02 Charge 3.50E-02 (e) :DTRUS: Lambda 3.353E+00 Increment 7.276E-12 Iterations 117 DMIX 0.0112 :INFOA: Angle SubSpace to MSR1 52.86 :DIRM : MEMORY 13/8 RESCALE 109.25 RED 0.97 PRED 0.96 NEXT 0.93 BETA 0.87 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 5.973E-04 |PRATT|= 7.465E-03 ANGLE= 24.7 DEGREES :DIRQ : |MSR1|= 3.776E-04 |PRATT|= 7.812E-03 ANGLE= 63.4 DEGREES :DIRT : |MSR1|= 7.067E-04 |PRATT|= 1.080E-02 ANGLE= 45.3 DEGREES :MIX : MSE1 REGULARIZATION: 1.30E-03 GREED: 0.0594 LMStep 0.10 0.065 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524258 TOT = 1.017754 :CTO001: CHARGE SPHERE 1 UP = 13.612387 DN = 11.369860 TOT = 24.982246 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03076 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24253 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10678641E-02 3.649E-07 3.599E-06 :PUP002: 0 -1 -1 3.63466218E-04 4.719E-07 4.077E-06 :PUP003: 1 -1 0 1.79667154E-04 1.855E-07 2.324E-06 :PUP004: 0 0 -2 -1.87423607E-03 -3.266E-08 -2.116E-07 :PUP005: 0 -2 0 -3.74989278E-03 -1.302E-07 -8.317E-07 :PUP006: 1 -1 -2 -3.46237254E-03 -2.685E-07 -1.273E-06 :PUP007: 1 -2 -1 -6.92592242E-03 -5.702E-07 -2.166E-06 :PUP008: 0 -2 -2 -7.12581348E-04 -1.548E-07 -1.455E-06 :PUP009: 2 -2 0 -3.56335671E-04 -5.657E-08 -5.990E-07 :PUP010: 0 -1 -3 2.63459896E-04 -4.828E-08 -1.024E-06 :PUP011: 0 -3 -1 2.63496975E-04 -6.272E-08 -1.011E-06 :PUP012: 1 -3 0 2.63521688E-04 -5.069E-08 -1.019E-06 :PDN001: 0 0 0 1.98497377E-02 -3.650E-07 -5.132E-06 :PDN002: 0 -1 -1 -3.35711379E-03 -3.831E-08 3.661E-06 :PDN003: 1 -1 0 -1.67815930E-03 -3.215E-08 2.379E-07 :PDN004: 0 0 -2 -1.64303473E-03 8.880E-08 3.059E-06 :PDN005: 0 -2 0 -3.28526383E-03 2.908E-07 4.774E-06 :PDN006: 1 -1 -2 -1.50977327E-03 -1.574E-07 -1.435E-06 :PDN007: 1 -2 -1 -3.01990314E-03 -1.899E-07 -3.685E-06 :PDN008: 0 -2 -2 -1.43134473E-04 -6.893E-08 -1.335E-06 :PDN009: 2 -2 0 -7.15833044E-05 -3.524E-08 -5.987E-07 :PDN010: 0 -1 -3 -2.40606580E-04 -5.122E-08 1.180E-06 :PDN011: 0 -3 -1 -2.40568940E-04 -5.210E-08 1.434E-06 :PDN012: 1 -3 0 -2.40575961E-04 -6.655E-08 1.416E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693218 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE039: 39. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00847 *10**21 V / m**2 V20 TOT/SRF= 0.00734 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00424 0.00000 0.00000 -0.00424 0.00000 0.00000 0.00000 -0.00424 0.00000 0.00000 -0.00424 0.00000 0.00000 0.00000 0.00847 0.00000 0.00000 0.00847 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491710E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711296E-03 :DEN : DENSITY INTEGRAL = -1069.42608149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44521 -0.44521 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44521 -0.74424 v5,v5c,v5x -1.18946 -0.44521 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4099 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889034 -3.3884534 -3.3884465 -0.0716147 0.3747331 :EIG00006: 0.3747358 0.3787155 0.4694388 0.4694496 2.2955901 :EIG00011: 2.2955918 2.3128513 2.7812125 2.7812158 2.8220266 :EIG00016: 2.9712315 2.9712344 3.3893729 3.3893730 3.4123232 :EIG00021: 4.1924060 5.1679626 5.1679627 5.1797739 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081283 -3.2076358 -3.2076183 -0.0437722 0.5144291 :EIG00006: 0.5144400 0.5189043 0.6455082 0.6455328 2.3072864 :EIG00011: 2.3072904 2.3228807 2.8192063 2.8192211 2.8881276 :EIG00016: 3.0178783 3.0178931 3.4286263 3.4286279 3.4527409 :EIG00021: 4.2308693 5.2221052 5.2221052 5.2351956 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4389759 -3.4064254 -3.3508195 -3.2277771 -3.1956376 -3.1704000 -0.0716141 -0.0437716 0.3730624 0.3752957 0.3793054 0.4687570 0.4694884 0.5135422 0.5153427 0.5197307 0.6455964 0.6457325 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192665 -3.170230 1.00000000 :BAN00007: 7 -0.074919 0.309386 1.00000000 :BAN00008: 8 -0.047100 0.337400 1.00000000 :BAN00009: 9 0.298476 0.385180 1.00000000 :BAN00010: 10 0.308492 0.437296 1.00000000 :BAN00011: 11 0.377694 0.543746 0.99983898 :BAN00012: 12 0.415290 0.546763 0.99915235 :BAN00013: 13 0.459324 0.566764 0.95293756 :BAN00014: 14 0.471503 0.703086 0.80496878 :BAN00015: 15 0.478460 0.706494 0.23107270 :BAN00016: 16 0.517827 0.724407 0.01203301 :BAN00017: 17 0.566359 1.219399 0.00000000 :BAN00018: 18 0.641616 1.233220 0.00000000 :BAN00019: 19 1.058545 1.498980 0.00000000 :BAN00020: 20 1.112686 1.499864 0.00000000 :BAN00021: 21 1.200827 1.499475 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408295103 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6142 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1997 0.0160 1.0626 2.1252 0.0000 0.8825 0.8115 0.8828 1.6229 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4001 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1994 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008618 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106910 :SUM : SUM OF EIGENVALUES = -8.302240952 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55446 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72467 in Band of energy 0.60568 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60568 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192665 -3.170230 1.00000000 :BAN00007: 7 -0.074919 0.309386 1.00000000 :BAN00008: 8 -0.047100 0.337400 1.00000000 :BAN00009: 9 0.298476 0.385180 1.00000000 :BAN00010: 10 0.308492 0.437296 1.00000000 :BAN00011: 11 0.377694 0.543746 0.99983898 :BAN00012: 12 0.415290 0.546763 0.99915235 :BAN00013: 13 0.459324 0.566764 0.95293756 :BAN00014: 14 0.471503 0.703086 0.80496878 :BAN00015: 15 0.478460 0.706494 0.23107270 :BAN00016: 16 0.517827 0.724407 0.01203301 :BAN00017: 17 0.566359 1.219399 0.00000000 :BAN00018: 18 0.641616 1.233220 0.00000000 :BAN00019: 19 1.058545 1.498980 0.00000000 :BAN00020: 20 1.112686 1.499864 0.00000000 :BAN00021: 21 1.200827 1.499475 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408295103 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3696 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2176 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9252 0.4303 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009386 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893093 :SUM : SUM OF EIGENVALUES = -8.511502757 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32393 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39562 in Band of energy 0.32393 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32393 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067803836 Ry :2S 001: 2S -59.055378982 Ry :2PP001: 2P* -50.845478925 Ry :2P 001: 2P -49.931263764 Ry :3S 001: 3S -5.867649391 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067434933 Ry :2S 001: 2S -58.963547784 Ry :2PP001: 2P* -50.775892930 Ry :2P 001: 2P -49.859834321 Ry :3S 001: 3S -5.681721631 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211462 0.000000 15215.133256 15222.344718 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.341 0.000 -256.007 -302.348 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492934 DN = 0.523485 TOT = 1.016419 :NTO001: CHARGE SPHERE 1 UP = 13.613368 DN = 11.368941 TOT = 24.982309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493496 DN = 0.524258 TOT = 1.017754 :OTO001: CHARGE SPHERE 1 UP = 13.612387 DN = 11.369860 TOT = 24.982246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0008553 DN = 0.0009405 TOT = 0.0017958 :DIS : CHARGE DISTANCE ( 0.000941 for atom 1 spin 2) 0.003592 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.250E-04 , 2.356E-02 % :CHARG: CLM CHARGE /ATOM 89.67437 RMS 1.893E-01 , 8.451E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 25 2.00E-01 5.00E+00 3.82E-01 1.15E-01 2.06E+00 3.29E-02 4.65E-07 6.18E-01 26 1.63E-01 1.00E+00 3.82E-01 5.90E-02 3.00E+00 5.28E-04 4.21E-06 6.18E-01 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.98E+00 3.53E-04 3.04E-06 6.18E-01 34 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.66E+00 1.07E-04 9.60E-07 6.18E-01 35 1.32E-01 9.99E-01 3.82E-01 2.50E-02 1.85E+00 1.66E-03 1.56E-05 6.18E-01 36 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.64E+00 1.27E-03 1.27E-05 6.18E-01 37 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.22E+00 8.25E-04 8.63E-06 6.18E-01 38 8.78E-02 9.69E-01 9.61E-01 6.54E-02 1.83E+00 2.50E-02 2.75E-04 7.73E-01 39 5.94E-02 -1.00E+00 9.31E-01 -1.00E+01 1.00E+00 6.54E-02 7.07E-04 8.69E-01 :NORMS: 1/Froebius, Min, Max, Used 0.4646E+00 0.4644E+00 0.1635E+01 0.4727E+00 :INFO : Number of Memory Steps 14 Skipping 24 :INFO : SLambda= 1.3716347 Max 1.3716347 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.151675E+00 0.000000E+00 3.017533E+00 1.399160E+01 1.968621E+01 0.000000E+00 2 7.871089E-03 0.000000E+00 3.762123E-03 8.304834E-03 1.907859E-02 0.000000E+00 3 1.053864E-04 0.000000E+00 1.854996E-04 8.621932E-05 2.200455E-04 0.000000E+00 4 5.232234E-06 0.000000E+00 6.911833E-06 5.205430E-06 1.262275E-05 0.000000E+00 5 3.470433E-06 0.000000E+00 4.721070E-06 3.386691E-06 8.365691E-06 0.000000E+00 6 2.120778E-06 0.000000E+00 2.108579E-06 1.741007E-06 4.617761E-06 0.000000E+00 7 1.780409E-07 0.000000E+00 1.119230E-07 6.485149E-07 8.641685E-07 0.000000E+00 8 2.725076E-08 2.450797E-08 2.623350E-08 1.001270E-07 1.754600E-07 0.000000E+00 9 2.725076E-08 -2.450797E-08 7.250831E-09 2.522064E-08 7.259690E-08 0.000000E+00 10 6.033701E-10 0.000000E+00 3.684826E-10 9.528262E-10 1.866273E-09 0.000000E+00 11 3.822134E-11 1.947260E-11 4.336131E-11 1.630267E-10 2.862446E-11 0.000000E+00 12 3.822134E-11 -1.947260E-11 7.237137E-12 1.560631E-10 2.702337E-10 0.000000E+00 13 7.829191E-12 0.000000E+00 5.449523E-12 1.126293E-10 1.999970E-10 0.000000E+00 14 2.547839E-11 0.000000E+00 1.822247E-12 2.353872E-11 1.500496E-10 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.969E+01 Weight 1.000E+00 Projection 1.586E-03 :INFO : Singular value 1.920E-02 Weight 9.947E-01 Projection -6.855E-02 :INFO : Singular value 2.188E-04 Weight 2.388E-02 Projection 1.464E-02 :INFO : Singular value 1.286E-05 Weight 8.445E-05 Projection -1.091E-04 :INFO : Singular value 8.258E-06 Weight 3.483E-05 Projection 6.647E-06 :INFO : Singular value 4.611E-06 Weight 1.086E-05 Projection 1.298E-05 :INFO : Singular value 8.844E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.839E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.820E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.867E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.697E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.992E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.498E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.847E-11 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.02/14 = 14.42 % :DLIM : Beta Active 9.778E-01 :TRUST: Step 2.02E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 2.403E+00 Increment 7.276E-12 Iterations 114 DMIX 0.0241 :INFOA: Angle SubSpace to MSR1 10.36 :DIRM : MEMORY 14/8 RESCALE 110.62 RED 0.94 PRED 0.93 NEXT 0.85 BETA 0.98 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 1.776E-03 |PRATT|= 6.794E-03 ANGLE= 26.0 DEGREES :DIRQ : |MSR1|= 1.040E-03 |PRATT|= 7.578E-03 ANGLE= 41.6 DEGREES :DIRT : |MSR1|= 2.059E-03 |PRATT|= 1.018E-02 ANGLE= 36.9 DEGREES :MIX : MSE1 REGULARIZATION: 1.40E-03 GREED: 0.0490 LMStep 0.29 0.202 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493515 DN = 0.524241 TOT = 1.017756 :CTO001: CHARGE SPHERE 1 UP = 13.612399 DN = 11.369845 TOT = 24.982244 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03073 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24255 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21183 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10692715E-02 1.407E-06 3.888E-06 :PUP002: 0 -1 -1 3.64435872E-04 9.697E-07 3.261E-06 :PUP003: 1 -1 0 1.80080363E-04 4.132E-07 1.968E-06 :PUP004: 0 0 -2 -1.87436954E-03 -1.335E-07 -2.170E-07 :PUP005: 0 -2 0 -3.75030674E-03 -4.140E-07 -7.803E-07 :PUP006: 1 -1 -2 -3.46305611E-03 -6.836E-07 -1.029E-06 :PUP007: 1 -2 -1 -6.92732554E-03 -1.403E-06 -1.644E-06 :PUP008: 0 -2 -2 -7.12983193E-04 -4.018E-07 -1.280E-06 :PUP009: 2 -2 0 -3.56487861E-04 -1.522E-07 -5.289E-07 :PUP010: 0 -1 -3 2.63312478E-04 -1.474E-07 -9.425E-07 :PUP011: 0 -3 -1 2.63323169E-04 -1.738E-07 -9.179E-07 :PUP012: 1 -3 0 2.63370057E-04 -1.516E-07 -9.359E-07 :PDN001: 0 0 0 1.98490079E-02 -7.298E-07 -4.009E-06 :PDN002: 0 -1 -1 -3.35709070E-03 2.310E-08 3.387E-06 :PDN003: 1 -1 0 -1.67824833E-03 -8.904E-08 1.421E-07 :PDN004: 0 0 -2 -1.64270296E-03 3.318E-07 2.911E-06 :PDN005: 0 -2 0 -3.28443633E-03 8.275E-07 4.402E-06 :PDN006: 1 -1 -2 -1.51022918E-03 -4.559E-07 -1.281E-06 :PDN007: 1 -2 -1 -3.02058126E-03 -6.781E-07 -3.491E-06 :PDN008: 0 -2 -2 -1.43366578E-04 -2.321E-07 -1.246E-06 :PDN009: 2 -2 0 -7.16909482E-05 -1.076E-07 -5.635E-07 :PDN010: 0 -1 -3 -2.40638109E-04 -3.153E-08 1.220E-06 :PDN011: 0 -3 -1 -2.40591150E-04 -2.221E-08 1.480E-06 :PDN012: 1 -3 0 -2.40628613E-04 -5.265E-08 1.470E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14692978 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE040: 40. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.01309 *10**21 V / m**2 V20 TOT/SRF= 0.01133 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00654 0.00000 0.00000 -0.00654 0.00000 0.00000 0.00000 -0.00654 0.00000 0.00000 -0.00654 0.00000 0.00000 0.00000 0.01309 0.00000 0.00000 0.01309 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491499E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2709950E-03 :DEN : DENSITY INTEGRAL = -1069.42757913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98929 -0.22260 -0.76669 v5,v5c,v5x -0.98929 -0.22260 -0.76669 :VZERY:v0,v0c,v0x -1.18947 -0.44522 -0.74425 v5,v5c,v5x -1.18947 -0.44522 -0.74425 :VZERX:v0,v0c,v0x -0.78911 0.00000 -0.78911 v5,v5c,v5x -0.78911 0.00000 -0.78911 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4099 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 124 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3888754 -3.3884267 -3.3884171 -0.0716086 0.3747524 :EIG00006: 0.3747557 0.3787352 0.4694660 0.4694820 2.2955929 :EIG00011: 2.2955954 2.3128539 2.7812211 2.7812261 2.8220370 :EIG00016: 2.9712407 2.9712453 3.3893865 3.3893865 3.4123363 :EIG00021: 4.1924108 5.1679647 5.1679648 5.1797759 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080905 -3.2075994 -3.2075786 -0.0437678 0.5144566 :EIG00006: 0.5144705 0.5189334 0.6455346 0.6455619 2.3072917 :EIG00011: 2.3072958 2.3228852 2.8192130 2.8192292 2.8881305 :EIG00016: 3.0178833 3.0178997 3.4286461 3.4286485 3.4527595 :EIG00021: 4.2308742 5.2221019 5.2221021 5.2351924 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4389458 -3.4063984 -3.3507903 -3.2277388 -3.1956035 -3.1703606 -0.0716080 -0.0437672 0.3730819 0.3753157 0.3793249 0.4687842 0.4695207 0.5135707 0.5153728 0.5197592 0.6456231 0.6457613 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192626 -3.170191 1.00000000 :BAN00007: 7 -0.074913 0.309402 1.00000000 :BAN00008: 8 -0.047095 0.337418 1.00000000 :BAN00009: 9 0.298493 0.385201 1.00000000 :BAN00010: 10 0.308510 0.437322 1.00000000 :BAN00011: 11 0.377714 0.543769 0.99983899 :BAN00012: 12 0.415316 0.546788 0.99915233 :BAN00013: 13 0.459351 0.566788 0.95293937 :BAN00014: 14 0.471531 0.703121 0.80496940 :BAN00015: 15 0.478487 0.706534 0.23107253 :BAN00016: 16 0.517854 0.724445 0.01202807 :BAN00017: 17 0.566383 1.219406 0.00000000 :BAN00018: 18 0.641644 1.233227 0.00000000 :BAN00019: 19 1.058562 1.498993 0.00000000 :BAN00020: 20 1.112709 1.499875 0.00000000 :BAN00021: 21 1.200838 1.499488 0.00000000 Energy to separate low and high energystates: -0.12491 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408530883 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6141 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1997 0.0160 1.0626 2.1252 0.0000 0.8825 0.8115 0.8828 1.6228 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4001 0.0001 -3.3966 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3163 4.1993 0.3940 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008368 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106913 :SUM : SUM OF EIGENVALUES = -8.302051055 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55448 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72469 in Band of energy 0.60570 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60570 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192626 -3.170191 1.00000000 :BAN00007: 7 -0.074913 0.309402 1.00000000 :BAN00008: 8 -0.047095 0.337418 1.00000000 :BAN00009: 9 0.298493 0.385201 1.00000000 :BAN00010: 10 0.308510 0.437322 1.00000000 :BAN00011: 11 0.377714 0.543769 0.99983899 :BAN00012: 12 0.415316 0.546788 0.99915233 :BAN00013: 13 0.459351 0.566788 0.95293937 :BAN00014: 14 0.471531 0.703121 0.80496940 :BAN00015: 15 0.478487 0.706534 0.23107253 :BAN00016: 16 0.517854 0.724445 0.01202807 :BAN00017: 17 0.566383 1.219406 0.00000000 :BAN00018: 18 0.641644 1.233227 0.00000000 :BAN00019: 19 1.058562 1.498993 0.00000000 :BAN00020: 20 1.112709 1.499875 0.00000000 :BAN00021: 21 1.200838 1.499488 0.00000000 Energy to separate low and high energystates: -0.12491 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408530883 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2176 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9252 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008767 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893090 :SUM : SUM OF EIGENVALUES = -8.511337363 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32395 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39570 in Band of energy 0.32395 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32395 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067722144 Ry :2S 001: 2S -59.055268761 Ry :2PP001: 2P* -50.845368789 Ry :2P 001: 2P -49.931153610 Ry :3S 001: 3S -5.867619158 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067354811 Ry :2S 001: 2S -58.963428811 Ry :2PP001: 2P* -50.775776851 Ry :2P 001: 2P -49.859718027 Ry :3S 001: 3S -5.681680509 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211633 0.000000 15215.132540 15222.344173 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.359 0.000 -256.015 -302.375 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492950 DN = 0.523503 TOT = 1.016453 :NTO001: CHARGE SPHERE 1 UP = 13.613353 DN = 11.368919 TOT = 24.982272 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493515 DN = 0.524241 TOT = 1.017756 :OTO001: CHARGE SPHERE 1 UP = 13.612399 DN = 11.369845 TOT = 24.982244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0006896 DN = 0.0010345 TOT = 0.0017241 :DIS : CHARGE DISTANCE ( 0.001034 for atom 1 spin 2) 0.003448 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Slow Mode, cautious * * Hybrid mode active 2.500E-01 * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Step Trust Radius 0.75000 * * Greed Lower Bound 2.000E-02 * * Trust Upper Limit 5.000E+00 * * Charge change trust active * * Max Number of Memory Steps 12 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52133 RMS 9.448E-05 , 1.781E-02 % :CHARG: CLM CHARGE /ATOM 89.67438 RMS 1.735E-01 , 7.744E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 27 1.47E-01 1.00E+00 3.82E-01 3.01E-02 3.00E+00 2.31E-04 1.84E-06 6.18E-01 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.98E+00 3.53E-04 3.04E-06 6.18E-01 34 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.66E+00 1.07E-04 9.60E-07 6.18E-01 35 1.32E-01 9.99E-01 3.82E-01 2.50E-02 1.85E+00 1.66E-03 1.56E-05 6.18E-01 36 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.64E+00 1.27E-03 1.27E-05 6.18E-01 37 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.22E+00 8.25E-04 8.63E-06 6.18E-01 38 8.78E-02 9.69E-01 9.61E-01 6.54E-02 1.83E+00 2.50E-02 2.75E-04 7.73E-01 39 5.94E-02 9.36E-01 9.31E-01 2.02E-01 1.37E+00 6.54E-02 7.07E-04 8.69E-01 40 4.90E-02 -1.00E+00 8.50E-01 -1.00E+01 1.00E+00 2.02E-01 2.06E-03 9.78E-01 :NORMS: 1/Froebius, Min, Max, Used 0.7743E+00 0.7079E+00 0.1493E+01 0.7776E+00 :INFO : Number of Memory Steps 13 Skipping 26 :INFO : SLambda= 0.2500000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.570852E+00 0.000000E+00 7.777307E+00 1.286156E+01 1.474581E+01 0.000000E+00 2 5.304627E-02 0.000000E+00 1.679268E-02 1.383397E-01 1.600674E-01 0.000000E+00 3 1.284431E-04 0.000000E+00 2.278987E-04 9.747258E-05 1.208774E-04 0.000000E+00 4 2.132103E-06 0.000000E+00 2.136115E-06 2.408424E-06 2.923478E-06 0.000000E+00 5 6.242042E-07 0.000000E+00 6.536227E-07 6.441297E-07 7.892325E-07 0.000000E+00 6 4.376978E-07 0.000000E+00 5.830288E-07 5.387233E-07 6.692831E-07 0.000000E+00 7 9.723708E-08 0.000000E+00 3.890456E-08 1.361030E-07 1.804579E-07 0.000000E+00 8 2.898169E-08 0.000000E+00 2.149950E-08 2.961991E-08 3.745484E-08 0.000000E+00 9 3.483468E-10 4.021404E-11 5.539496E-10 7.399538E-10 8.791215E-10 0.000000E+00 10 3.483468E-10 -4.021404E-11 1.773645E-10 4.425158E-10 5.144458E-10 0.000000E+00 11 2.577234E-11 0.000000E+00 4.814584E-11 3.947337E-11 1.091291E-11 0.000000E+00 12 1.247431E-12 0.000000E+00 1.533552E-12 3.413140E-11 4.590765E-11 0.000000E+00 13 6.218647E-12 0.000000E+00 2.296531E-13 1.037392E-11 3.534024E-11 0.000000E+00 :INFO : Singular value 1.475E+01 Weight 1.000E+00 Projection 1.418E-03 :INFO : Singular value 1.601E-01 Weight 9.999E-01 Projection -1.152E-02 :INFO : Singular value 1.210E-04 Weight 8.777E-03 Projection 3.305E-03 :INFO : Singular value 2.924E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.896E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.682E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.804E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.752E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.798E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.138E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.623E-11 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.505E-11 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.091E-11 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.01/13 = 15.45 % :TRUST: Step 4.51E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 2.480E-01 Increment 7.276E-12 Iterations 101 DMIX 0.0451 :INFOA: Angle SubSpace to MSR1 1.30 :DIRM : MEMORY 13/12 RESCALE 112.87 RED 0.85 PRED 0.85 NEXT 0.75 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 3.338E-03 |PRATT|= 5.239E-03 ANGLE= 28.1 DEGREES :DIRQ : |MSR1|= 2.068E-03 |PRATT|= 6.944E-03 ANGLE= 34.4 DEGREES :DIRT : |MSR1|= 3.927E-03 |PRATT|= 8.699E-03 ANGLE= 37.0 DEGREES :MIX : MSD1 REGULARIZATION: 1.29E-03 GREED: 0.0543 LMStep 0.59 0.451 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493558 DN = 0.524213 TOT = 1.017770 :CTO001: CHARGE SPHERE 1 UP = 13.612492 DN = 11.369737 TOT = 24.982230 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03065 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24276 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21210 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719840E-02 2.713E-06 3.073E-06 :PUP002: 0 -1 -1 3.65957650E-04 1.522E-06 2.028E-06 :PUP003: 1 -1 0 1.80780604E-04 7.002E-07 1.444E-06 :PUP004: 0 0 -2 -1.87462618E-03 -2.566E-07 -1.373E-07 :PUP005: 0 -2 0 -3.75105274E-03 -7.460E-07 -4.588E-07 :PUP006: 1 -1 -2 -3.46418948E-03 -1.133E-06 -4.013E-07 :PUP007: 1 -2 -1 -6.92960015E-03 -2.275E-06 -3.408E-07 :PUP008: 0 -2 -2 -7.13679267E-04 -6.961E-07 -8.734E-07 :PUP009: 2 -2 0 -3.56757140E-04 -2.693E-07 -3.744E-07 :PUP010: 0 -1 -3 2.63022850E-04 -2.896E-07 -7.830E-07 :PUP011: 0 -3 -1 2.62999239E-04 -3.239E-07 -7.327E-07 :PUP012: 1 -3 0 2.63074846E-04 -2.952E-07 -7.741E-07 :PDN001: 0 0 0 1.98478560E-02 -1.152E-06 -2.561E-06 :PDN002: 0 -1 -1 -3.35683556E-03 2.551E-07 3.199E-06 :PDN003: 1 -1 0 -1.67837037E-03 -1.220E-07 2.335E-07 :PDN004: 0 0 -2 -1.64199471E-03 7.082E-07 2.532E-06 :PDN005: 0 -2 0 -3.28287770E-03 1.559E-06 3.573E-06 :PDN006: 1 -1 -2 -1.51105025E-03 -8.211E-07 -8.867E-07 :PDN007: 1 -2 -1 -3.02193743E-03 -1.356E-06 -2.908E-06 :PDN008: 0 -2 -2 -1.43822812E-04 -4.562E-07 -1.014E-06 :PDN009: 2 -2 0 -7.19010153E-05 -2.101E-07 -4.807E-07 :PDN010: 0 -1 -3 -2.40575371E-04 6.274E-08 1.258E-06 :PDN011: 0 -3 -1 -2.40494726E-04 9.642E-08 1.516E-06 :PDN012: 1 -3 0 -2.40579462E-04 4.915E-08 1.522E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693066 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE041: 41. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53742E+00 :EFG001: EFG = 0.02076 *10**21 V / m**2 V20 TOT/SRF= 0.01798 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01038 0.00000 0.00000 -0.01038 0.00000 0.00000 0.00000 -0.01038 0.00000 0.00000 -0.01038 0.00000 0.00000 0.00000 0.02076 0.00000 0.00000 0.02076 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3490921E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2707369E-03 :DEN : DENSITY INTEGRAL = -1069.42817645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98931 -0.22259 -0.76671 v5,v5c,v5x -0.98931 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -1.18950 -0.44522 -0.74427 v5,v5c,v5x -1.18950 -0.44522 -0.74427 :VZERX:v0,v0c,v0x -0.78914 0.00000 -0.78914 v5,v5c,v5x -0.78914 0.00000 -0.78914 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3409 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3409 APW+lo :E1_0001: E( 1)= -3.4099 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3409 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3888808 -3.3884354 -3.3884185 -0.0716031 0.3747427 :EIG00006: 0.3747489 0.3787269 0.4694683 0.4694965 2.2955967 :EIG00011: 2.2956009 2.3128582 2.7812270 2.7812363 2.8220415 :EIG00016: 2.9712467 2.9712555 3.3893942 3.3893944 3.4123440 :EIG00021: 4.1924128 5.1679630 5.1679632 5.1797741 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3409 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3409 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3409 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080717 -3.2075832 -3.2075561 -0.0437574 0.5144741 :EIG00006: 0.5144932 0.5189537 0.6455413 0.6455748 2.3073063 :EIG00011: 2.3073108 2.3228995 2.8192230 2.8192418 2.8881318 :EIG00016: 3.0178890 3.0179085 3.4286709 3.4286745 3.4527828 :EIG00021: 4.2308844 5.2221017 5.2221020 5.2351921 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4389462 -3.4064074 -3.3507919 -3.2277197 -3.1955918 -3.1703384 -0.0716026 -0.0437569 0.3730728 0.3753090 0.3793161 0.4687869 0.4695350 0.5135897 0.5153948 0.5197783 0.6456307 0.6457734 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192605 -3.170168 1.00000000 :BAN00007: 7 -0.074908 0.309396 1.00000000 :BAN00008: 8 -0.047085 0.337410 1.00000000 :BAN00009: 9 0.298486 0.385198 1.00000000 :BAN00010: 10 0.308504 0.437340 1.00000000 :BAN00011: 11 0.377704 0.543759 0.99983971 :BAN00012: 12 0.415321 0.546783 0.99915409 :BAN00013: 13 0.459369 0.566781 0.95295817 :BAN00014: 14 0.471536 0.703142 0.80496043 :BAN00015: 15 0.478503 0.706565 0.23107263 :BAN00016: 16 0.517872 0.724471 0.01201058 :BAN00017: 17 0.566392 1.219410 0.00000000 :BAN00018: 18 0.641655 1.233231 0.00000000 :BAN00019: 19 1.058563 1.498999 0.00000000 :BAN00020: 20 1.112728 1.499879 0.00000000 :BAN00021: 21 1.200840 1.499503 0.00000000 Energy to separate low and high energystates: -0.12491 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408525526 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6143 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1997 0.0160 1.0626 2.1252 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4001 0.0001 -3.3966 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3163 4.1995 0.3940 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.007578 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106972 :SUM : SUM OF EIGENVALUES = -8.302035853 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55447 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72469 in Band of energy 0.60569 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60569 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192605 -3.170168 1.00000000 :BAN00007: 7 -0.074908 0.309396 1.00000000 :BAN00008: 8 -0.047085 0.337410 1.00000000 :BAN00009: 9 0.298486 0.385198 1.00000000 :BAN00010: 10 0.308504 0.437340 1.00000000 :BAN00011: 11 0.377704 0.543759 0.99983971 :BAN00012: 12 0.415321 0.546783 0.99915409 :BAN00013: 13 0.459369 0.566781 0.95295817 :BAN00014: 14 0.471536 0.703142 0.80496043 :BAN00015: 15 0.478503 0.706565 0.23107263 :BAN00016: 16 0.517872 0.724471 0.01201058 :BAN00017: 17 0.566392 1.219410 0.00000000 :BAN00018: 18 0.641655 1.233231 0.00000000 :BAN00019: 19 1.058563 1.498999 0.00000000 :BAN00020: 20 1.112728 1.499879 0.00000000 :BAN00021: 21 1.200840 1.499503 0.00000000 Energy to separate low and high energystates: -0.12491 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408525526 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9256 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9252 0.4303 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.007625 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893024 :SUM : SUM OF EIGENVALUES = -8.511273908 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39566 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067726463 Ry :2S 001: 2S -59.055209052 Ry :2PP001: 2P* -50.845312837 Ry :2P 001: 2P -49.931097308 Ry :3S 001: 3S -5.867623420 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067360965 Ry :2S 001: 2S -58.963352393 Ry :2PP001: 2P* -50.775709087 Ry :2P 001: 2P -49.859649556 Ry :3S 001: 3S -5.681658924 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211656 0.000000 15215.132785 15222.344441 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.401 0.000 -256.044 -302.445 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492945 DN = 0.523498 TOT = 1.016443 :NTO001: CHARGE SPHERE 1 UP = 13.613418 DN = 11.368859 TOT = 24.982276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493558 DN = 0.524213 TOT = 1.017770 :OTO001: CHARGE SPHERE 1 UP = 13.612492 DN = 11.369737 TOT = 24.982230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0007057 DN = 0.0010574 TOT = 0.0017632 :DIS : CHARGE DISTANCE ( 0.001057 for atom 1 spin 2) 0.003526 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52135 RMS 5.179E-05 , 9.760E-03 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.450E-01 , 6.472E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 28 1.39E-01 1.00E+00 3.82E-01 2.50E-02 2.71E+00 1.50E-04 1.20E-06 6.18E-01 29 1.35E-01 1.00E+00 3.82E-01 2.50E-02 2.31E+00 5.20E-05 4.18E-07 6.18E-01 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.98E+00 3.53E-04 3.04E-06 6.18E-01 34 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.66E+00 1.07E-04 9.60E-07 6.18E-01 35 1.32E-01 9.99E-01 3.82E-01 2.50E-02 1.85E+00 1.66E-03 1.56E-05 6.18E-01 36 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.64E+00 1.27E-03 1.27E-05 6.18E-01 37 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.22E+00 8.25E-04 8.63E-06 6.18E-01 38 8.78E-02 9.69E-01 9.61E-01 6.54E-02 1.83E+00 2.50E-02 2.75E-04 7.73E-01 39 5.94E-02 9.36E-01 9.31E-01 2.02E-01 1.37E+00 6.54E-02 7.07E-04 8.69E-01 40 4.90E-02 8.47E-01 8.50E-01 4.51E-01 2.50E-01 2.02E-01 2.06E-03 9.78E-01 41 5.43E-02 -1.00E+00 7.55E-01 -1.00E+01 1.00E+00 4.51E-01 3.93E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9999E+00 0.8146E+00 0.2165E+01 0.1009E+01 :INFO : Number of Memory Steps 13 Skipping 27 :INFO : SLambda= 0.9567990 Max 0.9567990 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.204417E+01 0.000000E+00 1.298053E+01 1.274169E+01 2.425590E+01 0.000000E+00 2 5.310662E-02 0.000000E+00 1.784106E-02 2.582340E-01 3.187368E-01 0.000000E+00 3 1.519747E-04 0.000000E+00 2.349410E-04 6.327663E-05 1.567156E-04 0.000000E+00 4 9.468054E-06 0.000000E+00 6.674482E-06 1.666961E-05 2.614518E-05 0.000000E+00 5 3.932940E-07 0.000000E+00 4.610443E-07 5.287626E-07 8.979406E-07 0.000000E+00 6 1.893965E-07 0.000000E+00 2.013008E-07 1.809733E-07 3.461513E-07 0.000000E+00 7 2.382702E-08 1.062629E-08 2.202689E-08 1.199420E-07 1.962231E-07 0.000000E+00 8 2.382702E-08 -1.062629E-08 7.858652E-09 1.915290E-08 4.211770E-08 0.000000E+00 9 2.161985E-10 0.000000E+00 1.754923E-10 3.105798E-10 6.343733E-10 0.000000E+00 10 6.151095E-11 0.000000E+00 2.471948E-11 1.452447E-10 2.015536E-10 0.000000E+00 11 1.157295E-11 0.000000E+00 1.329598E-11 3.180142E-11 7.748292E-11 0.000000E+00 12 4.981649E-12 0.000000E+00 3.202174E-12 1.129402E-11 1.143255E-11 0.000000E+00 13 1.611992E-12 0.000000E+00 3.938372E-13 9.190777E-12 1.553033E-11 0.000000E+00 :DLIM : Increased using Multisecant Shanno-Phua :INFO : Singular value 2.426E+01 Weight 1.000E+00 Projection 8.211E-04 :INFO : Singular value 3.188E-01 Weight 1.000E+00 Projection -1.945E-03 :INFO : Singular value 1.571E-04 Weight 1.498E-02 Projection 1.090E-02 :INFO : Singular value 2.632E-05 Weight 4.264E-04 Projection -1.225E-04 :INFO : Singular value 9.023E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.471E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.940E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.208E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.335E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.027E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.754E-11 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.630E-11 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.079E-11 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.02/13 = 15.50 % :TRUST: Step 7.55E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 13/8 RESCALE 117.69 RED 0.74 PRED 0.75 NEXT 0.90 :DIRP : |MSR1|= 2.554E-03 |PRATT|= 2.994E-03 ANGLE= 56.2 DEGREES :DIRQ : |MSR1|= 1.886E-03 |PRATT|= 5.804E-03 ANGLE= 34.4 DEGREES :DIRT : |MSR1|= 3.175E-03 |PRATT|= 6.531E-03 ANGLE= 50.1 DEGREES :MIX : MSE1 REGULARIZATION: 1.27E-03 GREED: 0.0805 Newton 1.00 0.486 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493586 DN = 0.524186 TOT = 1.017772 :CTO001: CHARGE SPHERE 1 UP = 13.612647 DN = 11.369582 TOT = 24.982228 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24306 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10738406E-02 1.857E-06 3.356E-07 :PUP002: 0 -1 -1 3.67116392E-04 1.159E-06 5.589E-07 :PUP003: 1 -1 0 1.81368435E-04 5.878E-07 8.271E-07 :PUP004: 0 0 -2 -1.87479831E-03 -1.721E-07 7.276E-08 :PUP005: 0 -2 0 -3.75154953E-03 -4.968E-07 2.428E-07 :PUP006: 1 -1 -2 -3.46493216E-03 -7.427E-07 6.651E-07 :PUP007: 1 -2 -1 -6.93104586E-03 -1.446E-06 1.832E-06 :PUP008: 0 -2 -2 -7.14193433E-04 -5.142E-07 -2.059E-07 :PUP009: 2 -2 0 -3.56961397E-04 -2.043E-07 -1.285E-07 :PUP010: 0 -1 -3 2.62762999E-04 -2.599E-07 -5.422E-07 :PUP011: 0 -3 -1 2.62723260E-04 -2.760E-07 -4.522E-07 :PUP012: 1 -3 0 2.62811628E-04 -2.632E-07 -5.313E-07 :PDN001: 0 0 0 1.98468566E-02 -9.995E-07 -1.350E-06 :PDN002: 0 -1 -1 -3.35635993E-03 4.756E-07 3.156E-06 :PDN003: 1 -1 0 -1.67837987E-03 -9.494E-09 6.162E-07 :PDN004: 0 0 -2 -1.64132455E-03 6.702E-07 1.856E-06 :PDN005: 0 -2 0 -3.28154806E-03 1.330E-06 2.240E-06 :PDN006: 1 -1 -2 -1.51165512E-03 -6.049E-07 -1.997E-07 :PDN007: 1 -2 -1 -3.02305459E-03 -1.117E-06 -1.773E-06 :PDN008: 0 -2 -2 -1.44201943E-04 -3.791E-07 -6.045E-07 :PDN009: 2 -2 0 -7.20828528E-05 -1.818E-07 -3.347E-07 :PDN010: 0 -1 -3 -2.40422607E-04 1.528E-07 1.240E-06 :PDN011: 0 -3 -1 -2.40297769E-04 1.970E-07 1.476E-06 :PDN012: 1 -3 0 -2.40415388E-04 1.641E-07 1.505E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693308 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE042: 42. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53743E+00 :EFG001: EFG = 0.02571 *10**21 V / m**2 V20 TOT/SRF= 0.02226 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01285 0.00000 0.00000 -0.01285 0.00000 0.00000 0.00000 -0.01285 0.00000 0.00000 -0.01285 0.00000 0.00000 0.00000 0.02571 0.00000 0.00000 0.02571 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3490308E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2705223E-03 :DEN : DENSITY INTEGRAL = -1069.42786969 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98932 -0.22259 -0.76673 v5,v5c,v5x -0.98932 -0.22259 -0.76673 :VZERY:v0,v0c,v0x -1.18951 -0.44522 -0.74429 v5,v5c,v5x -1.18951 -0.44522 -0.74429 :VZERX:v0,v0c,v0x -0.78915 0.00000 -0.78915 v5,v5c,v5x -0.78915 0.00000 -0.78915 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3409 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3409 APW+lo :E1_0001: E( 1)= -3.4099 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3409 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889041 -3.3884617 -3.3884377 -0.0716057 0.3747181 :EIG00006: 0.3747278 0.3787040 0.4694537 0.4694930 2.2955942 :EIG00011: 2.2955997 2.3128564 2.7812236 2.7812369 2.8220362 :EIG00016: 2.9712430 2.9712556 3.3893887 3.3893895 3.4123390 :EIG00021: 4.1924080 5.1679566 5.1679566 5.1797675 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3409 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3409 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 125 APW+lo :E0_0001: E( 0)= 0.3409 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080680 -3.2075815 -3.2075496 -0.0437502 0.5144821 :EIG00006: 0.5145050 0.5189636 0.6455359 0.6455748 2.3073165 :EIG00011: 2.3073214 2.3229099 2.8192279 2.8192488 2.8881328 :EIG00016: 3.0178916 3.0179134 3.4286846 3.4286891 3.4527960 :EIG00021: 4.2308924 5.2221053 5.2221058 5.2351957 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4389645 -3.4064341 -3.3508111 -3.2277168 -3.1955939 -3.1703319 -0.0716051 -0.0437496 0.3730489 0.3752880 0.3792924 0.4687727 0.4695315 0.5135987 0.5154061 0.5197875 0.6456260 0.6457727 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192598 -3.170162 1.00000000 :BAN00007: 7 -0.074910 0.309376 1.00000000 :BAN00008: 8 -0.047078 0.337389 1.00000000 :BAN00009: 9 0.298466 0.385180 1.00000000 :BAN00010: 10 0.308485 0.437349 1.00000000 :BAN00011: 11 0.377679 0.543732 0.99984063 :BAN00012: 12 0.415310 0.546761 0.99915635 :BAN00013: 13 0.459376 0.566756 0.95298200 :BAN00014: 14 0.471524 0.703151 0.80494977 :BAN00015: 15 0.478507 0.706580 0.23107565 :BAN00016: 16 0.517880 0.724483 0.01198971 :BAN00017: 17 0.566389 1.219405 0.00000000 :BAN00018: 18 0.641653 1.233227 0.00000000 :BAN00019: 19 1.058552 1.498993 0.00000000 :BAN00020: 20 1.112736 1.499872 0.00000000 :BAN00021: 21 1.200832 1.499512 0.00000000 Energy to separate low and high energystates: -0.12491 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408374736 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1998 0.0160 1.0626 2.1252 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4001 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3940 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.006730 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107053 :SUM : SUM OF EIGENVALUES = -8.302135595 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55444 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72469 in Band of energy 0.60567 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60567 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192598 -3.170162 1.00000000 :BAN00007: 7 -0.074910 0.309376 1.00000000 :BAN00008: 8 -0.047078 0.337389 1.00000000 :BAN00009: 9 0.298466 0.385180 1.00000000 :BAN00010: 10 0.308485 0.437349 1.00000000 :BAN00011: 11 0.377679 0.543732 0.99984063 :BAN00012: 12 0.415310 0.546761 0.99915635 :BAN00013: 13 0.459376 0.566756 0.95298200 :BAN00014: 14 0.471524 0.703151 0.80494977 :BAN00015: 15 0.478507 0.706580 0.23107565 :BAN00016: 16 0.517880 0.724483 0.01198971 :BAN00017: 17 0.566389 1.219405 0.00000000 :BAN00018: 18 0.641653 1.233227 0.00000000 :BAN00019: 19 1.058552 1.498993 0.00000000 :BAN00020: 20 1.112736 1.499872 0.00000000 :BAN00021: 21 1.200832 1.499512 0.00000000 Energy to separate low and high energystates: -0.12491 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408374736 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9256 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9251 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.006768 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892942 :SUM : SUM OF EIGENVALUES = -8.511287155 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39560 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067785772 Ry :2S 001: 2S -59.055219568 Ry :2PP001: 2P* -50.845327307 Ry :2P 001: 2P -49.931111422 Ry :3S 001: 3S -5.867646657 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067420948 Ry :2S 001: 2S -58.963347609 Ry :2PP001: 2P* -50.775712322 Ry :2P 001: 2P -49.859652120 Ry :3S 001: 3S -5.681654246 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211592 0.000000 15215.133540 15222.345132 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.433 0.000 -256.081 -302.513 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492933 DN = 0.523486 TOT = 1.016420 :NTO001: CHARGE SPHERE 1 UP = 13.613511 DN = 11.368788 TOT = 24.982299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493586 DN = 0.524186 TOT = 1.017772 :OTO001: CHARGE SPHERE 1 UP = 13.612647 DN = 11.369582 TOT = 24.982228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0007506 DN = 0.0010026 TOT = 0.0017532 :DIS : CHARGE DISTANCE ( 0.001003 for atom 1 spin 2) 0.003506 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52136 RMS 5.246E-05 , 9.886E-03 % :CHARG: CLM CHARGE /ATOM 89.67427 RMS 1.206E-01 , 5.384E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 30 1.33E-01 1.00E+00 3.82E-01 2.50E-02 2.13E+00 1.88E-04 1.52E-06 6.18E-01 31 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.68E+00 2.69E-04 2.20E-06 6.18E-01 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.98E+00 3.53E-04 3.04E-06 6.18E-01 34 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.66E+00 1.07E-04 9.60E-07 6.18E-01 35 1.32E-01 9.99E-01 3.82E-01 2.50E-02 1.85E+00 1.66E-03 1.56E-05 6.18E-01 36 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.64E+00 1.27E-03 1.27E-05 6.18E-01 37 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.22E+00 8.25E-04 8.63E-06 6.18E-01 38 8.78E-02 9.69E-01 9.61E-01 6.54E-02 1.83E+00 2.50E-02 2.75E-04 7.73E-01 39 5.94E-02 9.36E-01 9.31E-01 2.02E-01 1.37E+00 6.54E-02 7.07E-04 8.69E-01 40 4.90E-02 8.47E-01 8.50E-01 4.51E-01 2.50E-01 2.02E-01 2.06E-03 9.78E-01 41 5.43E-02 7.39E-01 7.55E-01 7.55E-01 9.57E-01 4.51E-01 3.93E-03 1.00E+00 42 8.05E-02 -1.00E+00 8.99E-01 -1.00E+01 1.00E+00 4.86E-01 3.18E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1047E+01 0.8722E+00 0.2046E+01 0.1057E+01 :INFO : Number of Memory Steps 12 Skipping 29 :INFO : SLambda= 0.4389354 Max 0.4389354 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.216755E+01 0.000000E+00 1.310982E+01 1.172693E+01 1.706643E+01 0.000000E+00 2 2.903443E-02 0.000000E+00 3.367629E-02 2.704338E-01 2.866438E-01 0.000000E+00 3 8.678546E-03 0.000000E+00 2.878096E-03 2.628404E-03 4.237222E-03 0.000000E+00 4 5.669274E-06 0.000000E+00 5.006749E-06 8.525424E-06 1.106267E-05 0.000000E+00 5 2.101056E-07 0.000000E+00 2.488804E-07 2.623232E-07 3.545597E-07 0.000000E+00 6 9.570910E-08 0.000000E+00 9.706129E-08 1.080227E-07 1.366133E-07 0.000000E+00 7 3.480098E-08 0.000000E+00 3.156257E-08 7.159510E-08 1.074331E-07 0.000000E+00 8 1.358262E-08 0.000000E+00 3.844696E-09 2.730770E-08 4.116566E-08 0.000000E+00 9 2.459783E-10 0.000000E+00 2.051051E-10 2.604684E-10 3.647122E-10 0.000000E+00 10 4.985006E-11 0.000000E+00 5.599685E-11 5.092497E-11 6.746753E-11 0.000000E+00 11 1.406988E-13 1.440217E-12 4.040120E-12 1.390864E-11 2.147479E-11 0.000000E+00 12 1.406988E-13 -1.440217E-12 2.820820E-13 5.062145E-12 6.109580E-12 0.000000E+00 :INFO : Singular value 1.707E+01 Weight 1.000E+00 Projection 6.920E-05 :INFO : Singular value 2.868E-01 Weight 1.000E+00 Projection 5.754E-05 :INFO : Singular value 4.235E-03 Weight 9.288E-01 Projection 1.026E-01 :INFO : Singular value 1.111E-05 Weight 8.972E-05 Projection -9.606E-06 :INFO : Singular value 3.551E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.367E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.069E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.114E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.645E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.760E-11 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.144E-11 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.103E-12 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.93/12 = 24.41 % :TRUST: Step 1.01E+00 Charge 3.50E-02 (e) :DTRUS: Lambda 2.186E-01 Increment 7.276E-12 Iterations 101 DMIX 0.0884 :INFOA: Angle SubSpace to MSR1 1.84 :DIRM : MEMORY 12/8 RESCALE 123.23 RED 0.88 PRED 0.90 NEXT 0.38 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 4.025E-03 |PRATT|= 3.176E-03 ANGLE= 24.3 DEGREES :DIRQ : |MSR1|= 4.197E-03 |PRATT|= 4.828E-03 ANGLE= 10.0 DEGREES :DIRT : |MSR1|= 5.815E-03 |PRATT|= 5.779E-03 ANGLE= 19.9 DEGREES :MIX : MSD1 REGULARIZATION: 1.17E-03 GREED: 0.0948 LMStep 0.74 1.006 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493527 DN = 0.524118 TOT = 1.017645 :CTO001: CHARGE SPHERE 1 UP = 13.613419 DN = 11.368936 TOT = 24.982355 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03059 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24448 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10715033E-02 -2.337E-06 -1.846E-06 :PUP002: 0 -1 -1 3.67896851E-04 7.805E-07 -4.203E-07 :PUP003: 1 -1 0 1.82189465E-04 8.210E-07 3.868E-07 :PUP004: 0 0 -2 -1.87455009E-03 2.482E-07 2.199E-07 :PUP005: 0 -2 0 -3.75088299E-03 6.665E-07 7.426E-07 :PUP006: 1 -1 -2 -3.46403807E-03 8.941E-07 1.365E-06 :PUP007: 1 -2 -1 -6.92889454E-03 2.151E-06 3.226E-06 :PUP008: 0 -2 -2 -7.14196188E-04 -2.755E-09 2.744E-07 :PUP009: 2 -2 0 -3.57012262E-04 -5.087E-08 4.576E-08 :PUP010: 0 -1 -3 2.62335945E-04 -4.271E-07 -3.497E-07 :PUP011: 0 -3 -1 2.62371408E-04 -3.519E-07 -2.349E-07 :PUP012: 1 -3 0 2.62388325E-04 -4.233E-07 -3.384E-07 :PDN001: 0 0 0 1.98448375E-02 -2.019E-06 -6.992E-07 :PDN002: 0 -1 -1 -3.35391156E-03 2.448E-06 2.869E-06 :PDN003: 1 -1 0 -1.67764724E-03 7.326E-07 8.357E-07 :PDN004: 0 0 -2 -1.64001730E-03 1.307E-06 1.282E-06 :PDN005: 0 -2 0 -3.27983782E-03 1.710E-06 1.214E-06 :PDN006: 1 -1 -2 -1.51154520E-03 1.099E-07 3.093E-07 :PDN007: 1 -2 -1 -3.02382325E-03 -7.687E-07 -8.158E-07 :PDN008: 0 -2 -2 -1.44537080E-04 -3.351E-07 -2.846E-07 :PDN009: 2 -2 0 -7.23163736E-05 -2.335E-07 -2.096E-07 :PDN010: 0 -1 -3 -2.39544508E-04 8.781E-07 1.146E-06 :PDN011: 0 -3 -1 -2.39257554E-04 1.040E-06 1.345E-06 :PDN012: 1 -3 0 -2.39364917E-04 1.050E-06 1.390E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693395 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE043: 43. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53736E+00 :EFG001: EFG = 0.01853 *10**21 V / m**2 V20 TOT/SRF= 0.01604 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00926 0.00000 0.00000 -0.00926 0.00000 0.00000 0.00000 -0.00926 0.00000 0.00000 -0.00926 0.00000 0.00000 0.00000 0.01853 0.00000 0.00000 0.01853 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488760E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2703072E-03 :DEN : DENSITY INTEGRAL = -1069.42546331 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22256 -0.22256 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44518 -0.44518 :VZERO:v0,v0c,v0x -0.98927 -0.22256 -0.76671 v5,v5c,v5x -0.98927 -0.22256 -0.76671 :VZERY:v0,v0c,v0x -1.18945 -0.44518 -0.74427 v5,v5c,v5x -1.18945 -0.44518 -0.74427 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889605 -3.3885230 -3.3884862 -0.0716632 0.3746489 :EIG00006: 0.3746687 0.3786398 0.4694040 0.4694582 2.2955378 :EIG00011: 2.2955444 2.3128011 2.7811618 2.7811810 2.8219768 :EIG00016: 2.9711796 2.9711983 3.3893115 3.3893144 3.4122642 :EIG00021: 4.1923503 5.1679012 5.1679016 5.1797124 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080417 -3.2075556 -3.2075226 -0.0437600 0.5145204 :EIG00006: 0.5145415 0.5190011 0.6455382 0.6455817 2.3072965 :EIG00011: 2.3073019 2.3228910 2.8192059 2.8192278 2.8881439 :EIG00016: 3.0178838 3.0179059 3.4286650 3.4286690 3.4527780 :EIG00021: 4.2308883 5.2221235 5.2221240 5.2352144 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390100 -3.4064942 -3.3508591 -3.2276994 -3.1955721 -3.1703045 -0.0716626 -0.0437594 0.3729816 0.3752292 0.3792262 0.4687243 0.4694968 0.5136354 0.5154425 0.5198250 0.6456287 0.6457791 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192571 -3.170135 1.00000000 :BAN00007: 7 -0.074968 0.309311 1.00000000 :BAN00008: 8 -0.047087 0.337323 1.00000000 :BAN00009: 9 0.298406 0.385128 1.00000000 :BAN00010: 10 0.308424 0.437372 1.00000000 :BAN00011: 11 0.377610 0.543657 0.99984292 :BAN00012: 12 0.415264 0.546704 0.99916179 :BAN00013: 13 0.459394 0.566690 0.95304325 :BAN00014: 14 0.471481 0.703190 0.80492386 :BAN00015: 15 0.478522 0.706616 0.23110528 :BAN00016: 16 0.517918 0.724520 0.01192290 :BAN00017: 17 0.566393 1.219345 0.00000000 :BAN00018: 18 0.641660 1.233172 0.00000000 :BAN00019: 19 1.058490 1.498929 0.00000000 :BAN00020: 20 1.112733 1.499809 0.00000000 :BAN00021: 21 1.200771 1.499510 0.00000000 Energy to separate low and high energystates: -0.12497 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407941318 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004871 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107289 :SUM : SUM OF EIGENVALUES = -8.302456448 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55437 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72476 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192571 -3.170135 1.00000000 :BAN00007: 7 -0.074968 0.309311 1.00000000 :BAN00008: 8 -0.047087 0.337323 1.00000000 :BAN00009: 9 0.298406 0.385128 1.00000000 :BAN00010: 10 0.308424 0.437372 1.00000000 :BAN00011: 11 0.377610 0.543657 0.99984292 :BAN00012: 12 0.415264 0.546704 0.99916179 :BAN00013: 13 0.459394 0.566690 0.95304325 :BAN00014: 14 0.471481 0.703190 0.80492386 :BAN00015: 15 0.478522 0.706616 0.23110528 :BAN00016: 16 0.517918 0.724520 0.01192290 :BAN00017: 17 0.566393 1.219345 0.00000000 :BAN00018: 18 0.641660 1.233172 0.00000000 :BAN00019: 19 1.058490 1.498929 0.00000000 :BAN00020: 20 1.112733 1.499809 0.00000000 :BAN00021: 21 1.200771 1.499510 0.00000000 Energy to separate low and high energystates: -0.12497 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407941318 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9254 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9249 0.4303 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.006883 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892709 :SUM : SUM OF EIGENVALUES = -8.511291083 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39576 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067976309 Ry :2S 001: 2S -59.055440206 Ry :2PP001: 2P* -50.845549879 Ry :2P 001: 2P -49.931333876 Ry :3S 001: 3S -5.867704710 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067606322 Ry :2S 001: 2S -58.963537855 Ry :2PP001: 2P* -50.775909812 Ry :2P 001: 2P -49.859848952 Ry :3S 001: 3S -5.681630302 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211467 0.000000 15215.135506 15222.346972 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.411 0.000 -256.216 -302.627 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492935 DN = 0.523493 TOT = 1.016428 :NTO001: CHARGE SPHERE 1 UP = 13.613746 DN = 11.368551 TOT = 24.982297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493527 DN = 0.524118 TOT = 1.017645 :OTO001: CHARGE SPHERE 1 UP = 13.613419 DN = 11.368936 TOT = 24.982355 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002787 DN = 0.0003932 TOT = 0.0006719 :DIS : CHARGE DISTANCE ( 0.000393 for atom 1 spin 2) 0.001344 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52131 RMS 2.253E-05 , 4.248E-03 % :CHARG: CLM CHARGE /ATOM 89.67424 RMS 4.511E-02 , 2.014E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 32 1.32E-01 1.00E+00 3.82E-01 2.50E-02 2.43E+00 5.76E-04 4.80E-06 6.18E-01 33 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.98E+00 3.53E-04 3.04E-06 6.18E-01 34 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.66E+00 1.07E-04 9.60E-07 6.18E-01 35 1.32E-01 9.99E-01 3.82E-01 2.50E-02 1.85E+00 1.66E-03 1.56E-05 6.18E-01 36 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.64E+00 1.27E-03 1.27E-05 6.18E-01 37 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.22E+00 8.25E-04 8.63E-06 6.18E-01 38 8.78E-02 9.69E-01 9.61E-01 6.54E-02 1.83E+00 2.50E-02 2.75E-04 7.73E-01 39 5.94E-02 9.36E-01 9.31E-01 2.02E-01 1.37E+00 6.54E-02 7.07E-04 8.69E-01 40 4.90E-02 8.47E-01 8.50E-01 4.51E-01 2.50E-01 2.02E-01 2.06E-03 9.78E-01 41 5.43E-02 7.39E-01 7.55E-01 7.55E-01 9.57E-01 4.51E-01 3.93E-03 1.00E+00 42 8.05E-02 8.76E-01 8.99E-01 1.01E+00 4.39E-01 4.86E-01 3.18E-03 1.00E+00 43 9.48E-02 -1.00E+00 3.76E-01 -1.00E+01 1.00E+00 1.01E+00 5.81E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1172E+01 0.8365E+00 0.1537E+01 0.1183E+01 :INFO : Number of Memory Steps 11 Skipping 31 :INFO : SLambda= 0.4951047 Max 0.4951047 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.141387E+01 0.000000E+00 1.385070E+01 9.894976E+00 1.554434E+01 0.000000E+00 2 1.067054E+00 0.000000E+00 1.255454E+00 9.980510E-01 1.529095E+00 0.000000E+00 3 2.947802E-02 0.000000E+00 7.764771E-03 1.069644E-01 1.205187E-01 0.000000E+00 4 2.894005E-06 0.000000E+00 1.804479E-06 8.200148E-06 9.638108E-06 0.000000E+00 5 7.971872E-07 0.000000E+00 1.101443E-06 5.913059E-07 9.411245E-07 0.000000E+00 6 7.708620E-08 0.000000E+00 7.408766E-08 8.221963E-08 1.189041E-07 0.000000E+00 7 1.611321E-08 0.000000E+00 1.617804E-08 3.840677E-08 5.160159E-08 0.000000E+00 8 9.771248E-09 0.000000E+00 3.182484E-09 1.342533E-08 2.239089E-08 0.000000E+00 9 1.934633E-09 0.000000E+00 1.232927E-09 1.854003E-09 2.815131E-09 0.000000E+00 10 1.442071E-12 0.000000E+00 3.057643E-11 4.639574E-11 5.797628E-12 0.000000E+00 11 4.004993E-11 0.000000E+00 6.863757E-13 5.112885E-12 6.825449E-11 0.000000E+00 :DLIM : Increased using Multisecant Shanno-Phua :INFO : Singular value 1.555E+01 Weight 1.000E+00 Projection 1.852E-04 :INFO : Singular value 1.533E+00 Weight 1.000E+00 Projection -4.052E-04 :INFO : Singular value 1.202E-01 Weight 9.999E-01 Projection -5.640E-03 :INFO : Singular value 9.692E-06 Weight 9.594E-05 Projection -1.239E-05 :INFO : Singular value 9.390E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.191E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.141E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.239E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.814E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.825E-11 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.796E-12 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.00/11 = 27.27 % :TRUST: Step 2.04E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 128.92 RED 0.39 PRED 0.38 NEXT 0.59 :DIRP : |MSR1|= 1.289E-03 |PRATT|= 1.427E-03 ANGLE= 108.5 DEGREES :DIRQ : |MSR1|= 2.070E-03 |PRATT|= 1.806E-03 ANGLE= 12.1 DEGREES :DIRT : |MSR1|= 2.438E-03 |PRATT|= 2.302E-03 ANGLE= 56.8 DEGREES :MIX : MSD1 REGULARIZATION: 9.89E-04 GREED: 0.1305 Newton 1.00 1.059 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493517 DN = 0.524098 TOT = 1.017615 :CTO001: CHARGE SPHERE 1 UP = 13.613780 DN = 11.368604 TOT = 24.982385 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03058 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24518 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21460 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10710881E-02 -4.152E-07 5.490E-07 :PUP002: 0 -1 -1 3.67975237E-04 7.839E-08 -1.115E-06 :PUP003: 1 -1 0 1.82455728E-04 2.663E-07 -2.731E-07 :PUP004: 0 0 -2 -1.87451861E-03 3.148E-08 -9.657E-08 :PUP005: 0 -2 0 -3.75071649E-03 1.665E-07 6.465E-08 :PUP006: 1 -1 -2 -3.46372025E-03 3.178E-07 3.953E-07 :PUP007: 1 -2 -1 -6.92807190E-03 8.226E-07 9.931E-07 :PUP008: 0 -2 -2 -7.14200919E-04 -4.731E-09 2.321E-07 :PUP009: 2 -2 0 -3.57046081E-04 -3.382E-08 2.802E-08 :PUP010: 0 -1 -3 2.62143513E-04 -1.924E-07 -6.240E-08 :PUP011: 0 -3 -1 2.62222111E-04 -1.493E-07 1.127E-08 :PUP012: 1 -3 0 2.62198941E-04 -1.894E-07 -5.646E-08 :PDN001: 0 0 0 1.98442064E-02 -6.311E-07 7.597E-07 :PDN002: 0 -1 -1 -3.35306930E-03 8.423E-07 -7.667E-07 :PDN003: 1 -1 0 -1.67746293E-03 1.843E-07 -5.081E-07 :PDN004: 0 0 -2 -1.63939050E-03 6.268E-07 4.377E-07 :PDN005: 0 -2 0 -3.27904381E-03 7.940E-07 3.488E-07 :PDN006: 1 -1 -2 -1.51153597E-03 9.226E-09 2.849E-07 :PDN007: 1 -2 -1 -3.02425448E-03 -4.312E-07 9.619E-08 :PDN008: 0 -2 -2 -1.44728357E-04 -1.913E-07 -9.847E-08 :PDN009: 2 -2 0 -7.24228365E-05 -1.065E-07 -2.199E-08 :PDN010: 0 -1 -3 -2.39103983E-04 4.405E-07 4.610E-07 :PDN011: 0 -3 -1 -2.38751287E-04 5.063E-07 4.772E-07 :PDN012: 1 -3 0 -2.38845515E-04 5.194E-07 5.267E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693189 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE044: 44. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53734E+00 :EFG001: EFG = 0.01539 *10**21 V / m**2 V20 TOT/SRF= 0.01332 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00769 0.00000 0.00000 -0.00769 0.00000 0.00000 0.00000 -0.00769 0.00000 0.00000 -0.00769 0.00000 0.00000 0.00000 0.01539 0.00000 0.00000 0.01539 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487953E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2701879E-03 :DEN : DENSITY INTEGRAL = -1069.42387434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22255 -0.22255 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44517 -0.44517 :VZERO:v0,v0c,v0x -0.98926 -0.22255 -0.76670 v5,v5c,v5x -0.98926 -0.22255 -0.76670 :VZERY:v0,v0c,v0x -1.18944 -0.44517 -0.74427 v5,v5c,v5x -1.18944 -0.44517 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3890022 -3.3885668 -3.3885238 -0.0716834 0.3746061 :EIG00006: 0.3746311 0.3785995 0.4693699 0.4694314 2.2955200 :EIG00011: 2.2955271 2.3127841 2.7811391 2.7811612 2.8219530 :EIG00016: 2.9711559 2.9711776 3.3892787 3.3892827 3.4122329 :EIG00021: 4.1923311 5.1678849 5.1678856 5.1796964 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080434 -3.2075574 -3.2075242 -0.0437548 0.5145312 :EIG00006: 0.5145510 0.5190112 0.6455294 0.6455750 2.3072987 :EIG00011: 2.3073044 2.3228940 2.8192047 2.8192269 2.8881561 :EIG00016: 3.0178882 3.0179104 3.4286617 3.4286653 3.4527757 :EIG00021: 4.2308971 5.2221449 5.2221454 5.2352360 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390463 -3.4065378 -3.3508964 -3.2277055 -3.1955756 -3.1703058 -0.0716828 -0.0437542 0.3729398 0.3751917 0.3791848 0.4686910 0.4694701 0.5136452 0.5154520 0.5198352 0.6456202 0.6457722 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192571 -3.170136 1.00000000 :BAN00007: 7 -0.074988 0.309274 1.00000000 :BAN00008: 8 -0.047082 0.337284 1.00000000 :BAN00009: 9 0.298370 0.385094 1.00000000 :BAN00010: 10 0.308388 0.437377 1.00000000 :BAN00011: 11 0.377567 0.543609 0.99984423 :BAN00012: 12 0.415233 0.546665 0.99916496 :BAN00013: 13 0.459396 0.566646 0.95307682 :BAN00014: 14 0.471450 0.703197 0.80490649 :BAN00015: 15 0.478522 0.706621 0.23111798 :BAN00016: 16 0.517928 0.724526 0.01188953 :BAN00017: 17 0.566388 1.219322 0.00000000 :BAN00018: 18 0.641653 1.233152 0.00000000 :BAN00019: 19 1.058456 1.498901 0.00000000 :BAN00020: 20 1.112731 1.499782 0.00000000 :BAN00021: 21 1.200744 1.499514 0.00000000 Energy to separate low and high energystates: -0.12499 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407636553 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3968 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = 0.003936 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107418 :SUM : SUM OF EIGENVALUES = -8.302679821 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55432 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72477 in Band of energy 0.60556 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60556 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192571 -3.170136 1.00000000 :BAN00007: 7 -0.074988 0.309274 1.00000000 :BAN00008: 8 -0.047082 0.337284 1.00000000 :BAN00009: 9 0.298370 0.385094 1.00000000 :BAN00010: 10 0.308388 0.437377 1.00000000 :BAN00011: 11 0.377567 0.543609 0.99984423 :BAN00012: 12 0.415233 0.546665 0.99916496 :BAN00013: 13 0.459396 0.566646 0.95307682 :BAN00014: 14 0.471450 0.703197 0.80490649 :BAN00015: 15 0.478522 0.706621 0.23111798 :BAN00016: 16 0.517928 0.724526 0.01188953 :BAN00017: 17 0.566388 1.219322 0.00000000 :BAN00018: 18 0.641653 1.233152 0.00000000 :BAN00019: 19 1.058456 1.498901 0.00000000 :BAN00020: 20 1.112731 1.499782 0.00000000 :BAN00021: 21 1.200744 1.499514 0.00000000 Energy to separate low and high energystates: -0.12499 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407636553 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9248 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.007007 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892581 :SUM : SUM OF EIGENVALUES = -8.511348847 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39574 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.068098262 Ry :2S 001: 2S -59.055573114 Ry :2PP001: 2P* -50.845684239 Ry :2P 001: 2P -49.931468130 Ry :3S 001: 3S -5.867748012 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067725624 Ry :2S 001: 2S -58.963656147 Ry :2PP001: 2P* -50.776032037 Ry :2P 001: 2P -49.859970816 Ry :3S 001: 3S -5.681634252 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211297 0.000000 15215.136785 15222.348082 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.406 0.000 -256.282 -302.688 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492921 DN = 0.523478 TOT = 1.016400 :NTO001: CHARGE SPHERE 1 UP = 13.613888 DN = 11.368436 TOT = 24.982324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493517 DN = 0.524098 TOT = 1.017615 :OTO001: CHARGE SPHERE 1 UP = 13.613780 DN = 11.368604 TOT = 24.982385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002832 DN = 0.0001414 TOT = 0.0004246 :DIS : CHARGE DISTANCE ( 0.000283 for atom 1 spin 1) 0.000849 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52129 RMS 2.258E-05 , 4.256E-03 % :CHARG: CLM CHARGE /ATOM 89.67421 RMS 1.707E-02 , 7.620E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 34 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.66E+00 1.07E-04 9.60E-07 6.18E-01 35 1.32E-01 9.99E-01 3.82E-01 2.50E-02 1.85E+00 1.66E-03 1.56E-05 6.18E-01 36 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.64E+00 1.27E-03 1.27E-05 6.18E-01 37 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.22E+00 8.25E-04 8.63E-06 6.18E-01 38 8.78E-02 9.69E-01 9.61E-01 6.54E-02 1.83E+00 2.50E-02 2.75E-04 7.73E-01 39 5.94E-02 9.36E-01 9.31E-01 2.02E-01 1.37E+00 6.54E-02 7.07E-04 8.69E-01 40 4.90E-02 8.47E-01 8.50E-01 4.51E-01 2.50E-01 2.02E-01 2.06E-03 9.78E-01 41 5.43E-02 7.39E-01 7.55E-01 7.55E-01 9.57E-01 4.51E-01 3.93E-03 1.00E+00 42 8.05E-02 8.76E-01 8.99E-01 1.01E+00 4.39E-01 4.86E-01 3.18E-03 1.00E+00 43 9.48E-02 3.93E-01 3.76E-01 2.04E+00 4.95E-01 1.01E+00 5.81E-03 1.00E+00 44 1.31E-01 -1.00E+00 5.90E-01 -1.00E+01 1.00E+00 1.06E+00 2.44E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1284E+01 0.8930E+00 0.1518E+01 0.1327E+01 :INFO : Number of Memory Steps 10 Skipping 33 :INFO : SLambda= 1.0000000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.100488E+01 0.000000E+00 1.499988E+01 8.512906E+00 1.951643E+01 0.000000E+00 2 1.200484E+00 0.000000E+00 1.439919E+00 1.270221E+00 2.473610E+00 0.000000E+00 3 9.023746E-02 0.000000E+00 3.655876E-02 2.157327E-01 3.042507E-01 0.000000E+00 4 7.958974E-04 0.000000E+00 5.266768E-04 1.134603E-03 2.100473E-03 0.000000E+00 5 1.655482E-06 0.000000E+00 9.427240E-07 5.642518E-06 7.254790E-06 0.000000E+00 6 5.539793E-08 0.000000E+00 4.940117E-08 6.804148E-08 1.377751E-07 0.000000E+00 7 2.152930E-08 0.000000E+00 1.318784E-08 4.215344E-08 7.370199E-08 0.000000E+00 8 1.359212E-08 0.000000E+00 6.704023E-09 1.070027E-08 2.487855E-08 0.000000E+00 9 1.210915E-10 4.251930E-12 1.469044E-10 2.205478E-10 1.883456E-10 0.000000E+00 10 1.210915E-10 -4.251930E-12 7.652086E-11 9.116227E-11 3.850792E-10 0.000000E+00 :DLIM : Increased using Multisecant Shanno-Phua :INFO : Singular value 1.956E+01 Weight 1.000E+00 Projection -8.391E-05 :INFO : Singular value 2.482E+00 Weight 1.000E+00 Projection 1.873E-04 :INFO : Singular value 3.037E-01 Weight 1.000E+00 Projection -2.358E-03 :INFO : Singular value 2.092E-03 Weight 8.580E-01 Projection 2.724E-02 :INFO : Singular value 7.367E-06 Weight 7.488E-05 Projection -3.216E-06 :INFO : Singular value 1.365E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.335E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.488E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.857E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.879E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.86/10 = 38.58 % :TRUST: Step 2.03E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 10/8 RESCALE 127.25 RED 0.68 PRED 0.59 NEXT 0.33 :DIRP : |MSR1|= 2.362E-03 |PRATT|= 1.412E-03 ANGLE= 21.7 DEGREES :DIRQ : |MSR1|= 5.644E-04 |PRATT|= 6.833E-04 ANGLE= 25.6 DEGREES :DIRT : |MSR1|= 2.428E-03 |PRATT|= 1.568E-03 ANGLE= 25.2 DEGREES :MIX : MSE1 REGULARIZATION: 8.51E-04 GREED: 0.1991 Newton 1.00 1.548 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493565 DN = 0.524146 TOT = 1.017711 :CTO001: CHARGE SPHERE 1 UP = 13.613855 DN = 11.368434 TOT = 24.982289 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03058 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24542 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10725217E-02 1.434E-06 5.668E-07 :PUP002: 0 -1 -1 3.66587788E-04 -1.387E-06 -9.275E-07 :PUP003: 1 -1 0 1.81906273E-04 -5.495E-07 -3.483E-07 :PUP004: 0 0 -2 -1.87476523E-03 -2.466E-07 -1.455E-07 :PUP005: 0 -2 0 -3.75098635E-03 -2.699E-07 -7.456E-08 :PUP006: 1 -1 -2 -3.46375200E-03 -3.174E-08 4.756E-08 :PUP007: 1 -2 -1 -6.92805893E-03 1.297E-08 1.449E-07 :PUP008: 0 -2 -2 -7.13992028E-04 2.089E-07 1.993E-07 :PUP009: 2 -2 0 -3.57022901E-04 2.318E-08 1.925E-08 :PUP010: 0 -1 -3 2.62211345E-04 6.783E-08 3.760E-08 :PUP011: 0 -3 -1 2.62344701E-04 1.226E-07 8.575E-08 :PUP012: 1 -3 0 2.62272271E-04 7.333E-08 3.980E-08 :PDN001: 0 0 0 1.98453402E-02 1.134E-06 6.384E-07 :PDN002: 0 -1 -1 -3.35487378E-03 -1.804E-06 -1.885E-06 :PDN003: 1 -1 0 -1.67831293E-03 -8.500E-07 -8.467E-07 :PDN004: 0 0 -2 -1.63938193E-03 8.568E-09 6.271E-08 :PDN005: 0 -2 0 -3.27924001E-03 -1.962E-07 8.090E-09 :PDN006: 1 -1 -2 -1.51133420E-03 2.018E-07 2.960E-07 :PDN007: 1 -2 -1 -3.02390863E-03 3.458E-07 5.528E-07 :PDN008: 0 -2 -2 -1.44754577E-04 -2.622E-08 3.151E-09 :PDN009: 2 -2 0 -7.23533350E-05 6.950E-08 5.721E-08 :PDN010: 0 -1 -3 -2.38952482E-04 1.515E-07 1.196E-07 :PDN011: 0 -3 -1 -2.38664356E-04 8.693E-08 5.878E-08 :PDN012: 1 -3 0 -2.38701026E-04 1.445E-07 1.044E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693259 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE045: 45. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01207 *10**21 V / m**2 V20 TOT/SRF= 0.01045 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00603 0.00000 0.00000 -0.00603 0.00000 0.00000 0.00000 -0.00603 0.00000 0.00000 -0.00603 0.00000 0.00000 0.00000 0.01207 0.00000 0.00000 0.01207 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487624E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2701345E-03 :DEN : DENSITY INTEGRAL = -1069.42614326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98929 -0.22257 -0.76672 v5,v5c,v5x -0.98929 -0.22257 -0.76672 :VZERY:v0,v0c,v0x -1.18948 -0.44520 -0.74428 v5,v5c,v5x -1.18948 -0.44520 -0.74428 :VZERX:v0,v0c,v0x -0.78914 0.00000 -0.78914 v5,v5c,v5x -0.78914 0.00000 -0.78914 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 121 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889505 -3.3885143 -3.3884738 -0.0716515 0.3746493 :EIG00006: 0.3746740 0.3786427 0.4694201 0.4694757 2.2955511 :EIG00011: 2.2955575 2.3128145 2.7811759 2.7811962 2.8219902 :EIG00016: 2.9711932 2.9712132 3.3893141 3.3893182 3.4122684 :EIG00021: 4.1923670 5.1679228 5.1679235 5.1797346 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 130 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079794 -3.2074911 -3.2074635 -0.0437121 0.5145910 :EIG00006: 0.5146058 0.5190685 0.6455896 0.6456304 2.3073373 :EIG00011: 2.3073429 2.3229323 2.8192509 2.8192710 2.8882092 :EIG00016: 3.0179387 3.0179583 3.4287105 3.4287127 3.4528240 :EIG00021: 4.2309436 5.2221986 5.2221988 5.2352899 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4389951 -3.4064828 -3.3508466 -3.2276454 -3.1955072 -3.1702453 -0.0716509 -0.0437115 0.3729830 0.3752346 0.3792280 0.4687413 0.4695145 0.5137033 0.5155074 0.5198934 0.6456799 0.6458281 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192511 -3.170075 1.00000000 :BAN00007: 7 -0.074956 0.309314 1.00000000 :BAN00008: 8 -0.047039 0.337326 1.00000000 :BAN00009: 9 0.298412 0.385137 1.00000000 :BAN00010: 10 0.308429 0.437430 1.00000000 :BAN00011: 11 0.377611 0.543656 0.99984434 :BAN00012: 12 0.415281 0.546712 0.99916535 :BAN00013: 13 0.459448 0.566693 0.95308118 :BAN00014: 14 0.471498 0.703261 0.80490360 :BAN00015: 15 0.478574 0.706676 0.23112413 :BAN00016: 16 0.517988 0.724586 0.01188140 :BAN00017: 17 0.566444 1.219355 0.00000000 :BAN00018: 18 0.641711 1.233186 0.00000000 :BAN00019: 19 1.058496 1.498939 0.00000000 :BAN00020: 20 1.112783 1.499817 0.00000000 :BAN00021: 21 1.200779 1.499562 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408115449 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004179 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107441 :SUM : SUM OF EIGENVALUES = -8.302296439 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55437 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60561 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60561 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192511 -3.170075 1.00000000 :BAN00007: 7 -0.074956 0.309314 1.00000000 :BAN00008: 8 -0.047039 0.337326 1.00000000 :BAN00009: 9 0.298412 0.385137 1.00000000 :BAN00010: 10 0.308429 0.437430 1.00000000 :BAN00011: 11 0.377611 0.543656 0.99984434 :BAN00012: 12 0.415281 0.546712 0.99916535 :BAN00013: 13 0.459448 0.566693 0.95308118 :BAN00014: 14 0.471498 0.703261 0.80490360 :BAN00015: 15 0.478574 0.706676 0.23112413 :BAN00016: 16 0.517988 0.724586 0.01188140 :BAN00017: 17 0.566444 1.219355 0.00000000 :BAN00018: 18 0.641711 1.233186 0.00000000 :BAN00019: 19 1.058496 1.498939 0.00000000 :BAN00020: 20 1.112783 1.499817 0.00000000 :BAN00021: 21 1.200779 1.499562 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408115449 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3691 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2214 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008083 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892558 :SUM : SUM OF EIGENVALUES = -8.511022016 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32401 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39583 in Band of energy 0.32401 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32401 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067910149 Ry :2S 001: 2S -59.055449437 Ry :2PP001: 2P* -50.845551271 Ry :2P 001: 2P -49.931335986 Ry :3S 001: 3S -5.867695258 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067536347 Ry :2S 001: 2S -58.963526243 Ry :2PP001: 2P* -50.775893799 Ry :2P 001: 2P -49.859833300 Ry :3S 001: 3S -5.681569236 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211399 0.000000 15215.134933 15222.346332 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.389 0.000 -256.305 -302.694 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492934 DN = 0.523490 TOT = 1.016423 :NTO001: CHARGE SPHERE 1 UP = 13.613899 DN = 11.368402 TOT = 24.982301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493565 DN = 0.524146 TOT = 1.017711 :OTO001: CHARGE SPHERE 1 UP = 13.613855 DN = 11.368434 TOT = 24.982289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000895 DN = 0.0000767 TOT = 0.0001662 :DIS : CHARGE DISTANCE ( 0.000090 for atom 1 spin 1) 0.000332 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.044E-05 , 1.967E-03 % :CHARG: CLM CHARGE /ATOM 89.67430 RMS 6.229E-03 , 2.781E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 36 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.64E+00 1.27E-03 1.27E-05 6.18E-01 37 1.32E-01 1.00E+00 3.82E-01 2.50E-02 1.22E+00 8.25E-04 8.63E-06 6.18E-01 38 8.78E-02 9.69E-01 9.61E-01 6.54E-02 1.83E+00 2.50E-02 2.75E-04 7.73E-01 39 5.94E-02 9.36E-01 9.31E-01 2.02E-01 1.37E+00 6.54E-02 7.07E-04 8.69E-01 40 4.90E-02 8.47E-01 8.50E-01 4.51E-01 2.50E-01 2.02E-01 2.06E-03 9.78E-01 41 5.43E-02 7.39E-01 7.55E-01 7.55E-01 9.57E-01 4.51E-01 3.93E-03 1.00E+00 42 8.05E-02 8.76E-01 8.99E-01 1.01E+00 4.39E-01 4.86E-01 3.18E-03 1.00E+00 43 9.48E-02 3.93E-01 3.76E-01 2.04E+00 4.95E-01 1.01E+00 5.81E-03 1.00E+00 44 1.31E-01 6.85E-01 5.90E-01 2.03E+00 1.00E+00 1.06E+00 2.44E-03 1.00E+00 45 1.99E-01 -1.00E+00 3.35E-01 -1.00E+01 1.00E+00 1.55E+00 2.43E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1302E+01 0.8936E+00 0.1792E+01 0.1381E+01 :INFO : Number of Memory Steps 9 Skipping 35 :INFO : SLambda= 0.7206139 Max 0.7206139 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.574658E+00 0.000000E+00 1.208832E+01 6.338797E+00 1.251364E+01 0.000000E+00 2 1.847739E+00 0.000000E+00 2.226606E+00 1.709103E+00 3.030563E+00 0.000000E+00 3 9.174250E-01 0.000000E+00 9.512720E-01 9.184469E-01 1.595425E+00 0.000000E+00 4 8.766342E-03 0.000000E+00 2.351799E-03 3.364140E-02 3.831159E-02 0.000000E+00 5 5.564981E-06 0.000000E+00 5.148267E-06 6.383574E-06 1.184751E-05 0.000000E+00 6 1.506620E-06 0.000000E+00 4.569071E-07 5.431519E-06 6.552628E-06 0.000000E+00 7 1.540752E-08 0.000000E+00 1.793599E-08 1.640346E-08 1.740658E-09 0.000000E+00 8 7.336500E-09 0.000000E+00 4.122883E-09 8.481556E-09 1.524770E-08 0.000000E+00 9 6.195159E-10 0.000000E+00 3.284004E-10 1.170978E-09 2.807343E-08 0.000000E+00 :INFO : Singular value 1.252E+01 Weight 1.000E+00 Projection 2.784E-05 :INFO : Singular value 3.046E+00 Weight 1.000E+00 Projection 2.815E-04 :INFO : Singular value 1.595E+00 Weight 1.000E+00 Projection -2.285E-04 :INFO : Singular value 3.811E-02 Weight 9.997E-01 Projection -2.036E-03 :INFO : Singular value 1.210E-05 Weight 3.642E-04 Projection 5.785E-05 :INFO : Singular value 6.432E-06 Weight 1.029E-04 Projection -4.816E-06 :INFO : Singular value 2.801E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.525E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.740E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.00/9 = 44.45 % :TRUST: Step 3.36E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 121.37 RED 0.44 PRED 0.33 NEXT 0.61 :DIRP : |MSR1|= 1.966E-04 |PRATT|= 6.225E-04 ANGLE= 75.1 DEGREES :DIRQ : |MSR1|= 1.225E-04 |PRATT|= 2.494E-04 ANGLE= 25.6 DEGREES :DIRT : |MSR1|= 2.317E-04 |PRATT|= 6.705E-04 ANGLE= 67.7 DEGREES :MIX : MSE1 REGULARIZATION: 6.34E-04 GREED: 0.2869 Newton 1.00 0.346 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493566 DN = 0.524152 TOT = 1.017718 :CTO001: CHARGE SPHERE 1 UP = 13.613878 DN = 11.368404 TOT = 24.982282 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03059 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24547 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10725186E-02 -3.101E-09 -4.178E-07 :PUP002: 0 -1 -1 3.66551365E-04 -3.642E-08 3.217E-07 :PUP003: 1 -1 0 1.81888149E-04 -1.812E-08 1.188E-07 :PUP004: 0 0 -2 -1.87476924E-03 -4.009E-09 4.802E-08 :PUP005: 0 -2 0 -3.75097831E-03 8.036E-09 7.679E-08 :PUP006: 1 -1 -2 -3.46372976E-03 2.224E-08 4.448E-08 :PUP007: 1 -2 -1 -6.92801956E-03 3.936E-08 5.168E-08 :PUP008: 0 -2 -2 -7.13968501E-04 2.353E-08 -3.318E-09 :PUP009: 2 -2 0 -3.57019572E-04 3.329E-09 -2.332E-09 :PUP010: 0 -1 -3 2.62208538E-04 -2.807E-09 -3.083E-08 :PUP011: 0 -3 -1 2.62345678E-04 9.771E-10 -3.542E-08 :PUP012: 1 -3 0 2.62269471E-04 -2.799E-09 -3.209E-08 :PDN001: 0 0 0 1.98453980E-02 5.780E-08 -2.621E-07 :PDN002: 0 -1 -1 -3.35522563E-03 -3.519E-07 -4.284E-07 :PDN003: 1 -1 0 -1.67851457E-03 -2.016E-07 -3.048E-07 :PDN004: 0 0 -2 -1.63934122E-03 4.071E-08 1.116E-07 :PDN005: 0 -2 0 -3.27919951E-03 4.050E-08 1.668E-07 :PDN006: 1 -1 -2 -1.51125240E-03 8.180E-08 1.516E-07 :PDN007: 1 -2 -1 -3.02376233E-03 1.463E-07 2.841E-07 :PDN008: 0 -2 -2 -1.44751296E-04 3.281E-09 6.828E-09 :PDN009: 2 -2 0 -7.23395588E-05 1.378E-08 2.002E-08 :PDN010: 0 -1 -3 -2.38942901E-04 9.581E-09 -1.970E-08 :PDN011: 0 -3 -1 -2.38663724E-04 6.322E-10 -2.991E-08 :PDN012: 1 -3 0 -2.38690564E-04 1.046E-08 -1.681E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693203 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE046: 46. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53739E+00 :EFG001: EFG = 0.01170 *10**21 V / m**2 V20 TOT/SRF= 0.01013 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00585 0.00000 0.00000 -0.00585 0.00000 0.00000 0.00000 -0.00585 0.00000 0.00000 -0.00585 0.00000 0.00000 0.00000 0.01170 0.00000 0.00000 0.01170 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487566E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2701158E-03 :DEN : DENSITY INTEGRAL = -1069.42608867 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98929 -0.22257 -0.76672 v5,v5c,v5x -0.98929 -0.22257 -0.76672 :VZERY:v0,v0c,v0x -1.18948 -0.44520 -0.74428 v5,v5c,v5x -1.18948 -0.44520 -0.74428 :VZERX:v0,v0c,v0x -0.78914 0.00000 -0.78914 v5,v5c,v5x -0.78914 0.00000 -0.78914 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889577 -3.3885215 -3.3884811 -0.0716518 0.3746431 :EIG00006: 0.3746680 0.3786366 0.4694142 0.4694694 2.2955514 :EIG00011: 2.2955577 2.3128147 2.7811748 2.7811952 2.8219874 :EIG00016: 2.9711919 2.9712120 3.3893132 3.3893174 3.4122675 :EIG00021: 4.1923637 5.1679166 5.1679173 5.1797281 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079819 -3.2074935 -3.2074662 -0.0437127 0.5145893 :EIG00006: 0.5146037 0.5190666 0.6455873 0.6456279 2.3073367 :EIG00011: 2.3073422 2.3229316 2.8192500 2.8192699 2.8882073 :EIG00016: 3.0179372 3.0179567 3.4287099 3.4287121 3.4528233 :EIG00021: 4.2309407 5.2221931 5.2221933 5.2352842 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390021 -3.4064895 -3.3508539 -3.2276485 -3.1955096 -3.1702479 -0.0716512 -0.0437121 0.3729768 0.3752286 0.3792219 0.4687354 0.4695082 0.5137014 0.5155054 0.5198916 0.6456775 0.6458257 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192514 -3.170078 1.00000000 :BAN00007: 7 -0.074956 0.309309 1.00000000 :BAN00008: 8 -0.047040 0.337321 1.00000000 :BAN00009: 9 0.298406 0.385131 1.00000000 :BAN00010: 10 0.308424 0.437428 1.00000000 :BAN00011: 11 0.377604 0.543649 0.99984446 :BAN00012: 12 0.415275 0.546705 0.99916570 :BAN00013: 13 0.459446 0.566686 0.95308416 :BAN00014: 14 0.471492 0.703259 0.80490165 :BAN00015: 15 0.478571 0.706673 0.23112480 :BAN00016: 16 0.517986 0.724584 0.01187851 :BAN00017: 17 0.566442 1.219354 0.00000000 :BAN00018: 18 0.641709 1.233185 0.00000000 :BAN00019: 19 1.058493 1.498937 0.00000000 :BAN00020: 20 1.112782 1.499815 0.00000000 :BAN00021: 21 1.200777 1.499561 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408062092 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004179 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107451 :SUM : SUM OF EIGENVALUES = -8.302337500 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55436 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192514 -3.170078 1.00000000 :BAN00007: 7 -0.074956 0.309309 1.00000000 :BAN00008: 8 -0.047040 0.337321 1.00000000 :BAN00009: 9 0.298406 0.385131 1.00000000 :BAN00010: 10 0.308424 0.437428 1.00000000 :BAN00011: 11 0.377604 0.543649 0.99984446 :BAN00012: 12 0.415275 0.546705 0.99916570 :BAN00013: 13 0.459446 0.566686 0.95308416 :BAN00014: 14 0.471492 0.703259 0.80490165 :BAN00015: 15 0.478571 0.706673 0.23112480 :BAN00016: 16 0.517986 0.724584 0.01187851 :BAN00017: 17 0.566442 1.219354 0.00000000 :BAN00018: 18 0.641709 1.233185 0.00000000 :BAN00019: 19 1.058493 1.498937 0.00000000 :BAN00020: 20 1.112782 1.499815 0.00000000 :BAN00021: 21 1.200777 1.499561 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408062092 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3691 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2214 0.2263 0.3855 1.9247 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008161 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892544 :SUM : SUM OF EIGENVALUES = -8.511040619 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32401 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39582 in Band of energy 0.32401 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32401 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067904933 Ry :2S 001: 2S -59.055450710 Ry :2PP001: 2P* -50.845551412 Ry :2P 001: 2P -49.931336222 Ry :3S 001: 3S -5.867702702 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067531294 Ry :2S 001: 2S -58.963524989 Ry :2PP001: 2P* -50.775892093 Ry :2P 001: 2P -49.859831634 Ry :3S 001: 3S -5.681571809 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211374 0.000000 15215.134831 15222.346205 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.394 0.000 -256.312 -302.706 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492929 DN = 0.523487 TOT = 1.016416 :NTO001: CHARGE SPHERE 1 UP = 13.613915 DN = 11.368392 TOT = 24.982308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493566 DN = 0.524152 TOT = 1.017718 :OTO001: CHARGE SPHERE 1 UP = 13.613878 DN = 11.368404 TOT = 24.982282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000835 DN = 0.0000473 TOT = 0.0001307 :DIS : CHARGE DISTANCE ( 0.000083 for atom 1 spin 1) 0.000261 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.285E-05 , 2.421E-03 % :CHARG: CLM CHARGE /ATOM 89.67430 RMS 5.125E-03 , 2.288E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 38 8.78E-02 9.69E-01 9.61E-01 6.54E-02 1.83E+00 2.50E-02 2.75E-04 7.73E-01 39 5.94E-02 9.36E-01 9.31E-01 2.02E-01 1.37E+00 6.54E-02 7.07E-04 8.69E-01 40 4.90E-02 8.47E-01 8.50E-01 4.51E-01 2.50E-01 2.02E-01 2.06E-03 9.78E-01 41 5.43E-02 7.39E-01 7.55E-01 7.55E-01 9.57E-01 4.51E-01 3.93E-03 1.00E+00 42 8.05E-02 8.76E-01 8.99E-01 1.01E+00 4.39E-01 4.86E-01 3.18E-03 1.00E+00 43 9.48E-02 3.93E-01 3.76E-01 2.04E+00 4.95E-01 1.01E+00 5.81E-03 1.00E+00 44 1.31E-01 6.85E-01 5.90E-01 2.03E+00 1.00E+00 1.06E+00 2.44E-03 1.00E+00 45 1.99E-01 4.44E-01 3.35E-01 3.36E+00 7.21E-01 1.55E+00 2.43E-03 1.00E+00 46 2.87E-01 -1.00E+00 6.15E-01 -1.00E+01 1.00E+00 3.46E-01 2.32E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1266E+01 0.7977E+00 0.1498E+01 0.1439E+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : SLambda= 0.9451375 Max 0.9451375 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.549231E+00 0.000000E+00 9.694266E+00 4.682987E+00 1.087672E+01 0.000000E+00 2 2.118587E+00 0.000000E+00 2.105509E+00 2.426941E+00 4.434131E+00 0.000000E+00 3 6.867058E-01 0.000000E+00 7.733081E-01 7.349817E-01 1.375089E+00 0.000000E+00 4 1.746510E-01 0.000000E+00 2.519253E-01 1.328222E-01 2.992041E-01 0.000000E+00 5 4.482371E-03 0.000000E+00 6.448687E-04 2.226285E-02 2.546488E-02 0.000000E+00 6 1.167932E-06 0.000000E+00 2.559463E-07 5.324905E-06 7.068550E-06 0.000000E+00 7 7.678387E-09 0.000000E+00 6.318587E-09 1.242600E-08 1.862250E-08 0.000000E+00 8 1.494882E-09 0.000000E+00 1.267818E-09 1.827435E-09 3.214373E-09 0.000000E+00 :INFO : Singular value 1.089E+01 Weight 1.000E+00 Projection 2.535E-05 :INFO : Singular value 4.490E+00 Weight 1.000E+00 Projection 3.225E-04 :INFO : Singular value 1.378E+00 Weight 1.000E+00 Projection -2.049E-04 :INFO : Singular value 2.998E-01 Weight 1.000E+00 Projection -1.317E-03 :INFO : Singular value 2.501E-02 Weight 9.996E-01 Projection -1.913E-03 :INFO : Singular value 7.070E-06 Weight 2.279E-04 Projection -9.595E-06 :INFO : Singular value 1.863E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.213E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.00/8 = 62.50 % :DLIM : Beta Active 7.985E-01 :TRUST: Step 2.71E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 110.42 RED 1.17 PRED 0.61 NEXT 0.25 BETA 0.80 :DIRP : |MSR1|= 5.357E-04 |PRATT|= 6.969E-04 ANGLE= 7.3 DEGREES :DIRQ : |MSR1|= 1.990E-04 |PRATT|= 2.051E-04 ANGLE= 15.7 DEGREES :DIRT : |MSR1|= 5.715E-04 |PRATT|= 7.264E-04 ANGLE= 9.4 DEGREES :MIX : MSE1 REGULARIZATION: 4.68E-04 GREED: 0.3000 Newton 1.00 0.787 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493552 DN = 0.524148 TOT = 1.017700 :CTO001: CHARGE SPHERE 1 UP = 13.613917 DN = 11.368383 TOT = 24.982300 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24553 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10720817E-02 -4.369E-07 -5.369E-07 :PUP002: 0 -1 -1 3.66911922E-04 3.606E-07 4.671E-07 :PUP003: 1 -1 0 1.82044139E-04 1.560E-07 1.947E-07 :PUP004: 0 0 -2 -1.87471771E-03 5.153E-08 5.318E-08 :PUP005: 0 -2 0 -3.75089696E-03 8.135E-08 7.265E-08 :PUP006: 1 -1 -2 -3.46369555E-03 3.421E-08 1.606E-08 :PUP007: 1 -2 -1 -6.92797161E-03 4.795E-08 3.726E-10 :PUP008: 0 -2 -2 -7.13991889E-04 -2.339E-08 -3.604E-08 :PUP009: 2 -2 0 -3.57027000E-04 -7.428E-09 -1.116E-08 :PUP010: 0 -1 -3 2.62174487E-04 -3.405E-08 -3.952E-08 :PUP011: 0 -3 -1 2.62306363E-04 -3.931E-08 -4.707E-08 :PUP012: 1 -3 0 2.62234160E-04 -3.531E-08 -4.059E-08 :PDN001: 0 0 0 1.98451429E-02 -2.551E-07 -3.988E-07 :PDN002: 0 -1 -1 -3.35530343E-03 -7.780E-08 -3.382E-08 :PDN003: 1 -1 0 -1.67860365E-03 -8.908E-08 -8.969E-08 :PDN004: 0 0 -2 -1.63925524E-03 8.598E-08 8.801E-08 :PDN005: 0 -2 0 -3.27904458E-03 1.549E-07 1.482E-07 :PDN006: 1 -1 -2 -1.51118398E-03 6.842E-08 6.696E-08 :PDN007: 1 -2 -1 -3.02364176E-03 1.206E-07 1.297E-07 :PDN008: 0 -2 -2 -1.44753205E-04 -1.910E-09 -6.237E-09 :PDN009: 2 -2 0 -7.23407010E-05 -1.142E-09 5.413E-09 :PDN010: 0 -1 -3 -2.38951022E-04 -8.121E-09 -2.430E-08 :PDN011: 0 -3 -1 -2.38670357E-04 -6.633E-09 -2.719E-08 :PDN012: 1 -3 0 -2.38695432E-04 -4.868E-09 -2.172E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693244 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE047: 47. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01181 *10**21 V / m**2 V20 TOT/SRF= 0.01023 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00591 0.00000 0.00000 -0.00591 0.00000 0.00000 0.00000 -0.00591 0.00000 0.00000 -0.00591 0.00000 0.00000 0.00000 0.01181 0.00000 0.00000 0.01181 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487552E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700941E-03 :DEN : DENSITY INTEGRAL = -1069.42603630 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 124 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889644 -3.3885283 -3.3884875 -0.0716588 0.3746359 :EIG00006: 0.3746610 0.3786294 0.4694075 0.4694633 2.2955444 :EIG00011: 2.2955509 2.3128078 2.7811675 2.7811883 2.8219797 :EIG00016: 2.9711847 2.9712051 3.3893069 3.3893111 3.4122610 :EIG00021: 4.1923563 5.1679082 5.1679089 5.1797197 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079814 -3.2074933 -3.2074654 -0.0437224 0.5145873 :EIG00006: 0.5146022 0.5190649 0.6455851 0.6456264 2.3073266 :EIG00011: 2.3073322 2.3229214 2.8192404 2.8192606 2.8881983 :EIG00016: 3.0179279 3.0179477 3.4287025 3.4287048 3.4528157 :EIG00021: 4.2309314 5.2221829 5.2221831 5.2352740 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390081 -3.4064958 -3.3508603 -3.2276485 -3.1955101 -3.1702472 -0.0716582 -0.0437218 0.3729696 0.3752216 0.3792147 0.4687288 0.4695021 0.5136995 0.5155037 0.5198898 0.6456754 0.6458241 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192513 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309302 1.00000000 :BAN00008: 8 -0.047050 0.337313 1.00000000 :BAN00009: 9 0.298399 0.385124 1.00000000 :BAN00010: 10 0.308417 0.437424 1.00000000 :BAN00011: 11 0.377597 0.543642 0.99984454 :BAN00012: 12 0.415268 0.546698 0.99916590 :BAN00013: 13 0.459442 0.566679 0.95308660 :BAN00014: 14 0.471486 0.703259 0.80490135 :BAN00015: 15 0.478568 0.706674 0.23112610 :BAN00016: 16 0.517984 0.724584 0.01187484 :BAN00017: 17 0.566439 1.219347 0.00000000 :BAN00018: 18 0.641707 1.233178 0.00000000 :BAN00019: 19 1.058486 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200770 1.499553 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408001522 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004123 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107465 :SUM : SUM OF EIGENVALUES = -8.302387393 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60559 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60559 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192513 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309302 1.00000000 :BAN00008: 8 -0.047050 0.337313 1.00000000 :BAN00009: 9 0.298399 0.385124 1.00000000 :BAN00010: 10 0.308417 0.437424 1.00000000 :BAN00011: 11 0.377597 0.543642 0.99984454 :BAN00012: 12 0.415268 0.546698 0.99916590 :BAN00013: 13 0.459442 0.566679 0.95308660 :BAN00014: 14 0.471486 0.703259 0.80490135 :BAN00015: 15 0.478568 0.706674 0.23112610 :BAN00016: 16 0.517984 0.724584 0.01187484 :BAN00017: 17 0.566439 1.219347 0.00000000 :BAN00018: 18 0.641707 1.233178 0.00000000 :BAN00019: 19 1.058486 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200770 1.499553 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408001522 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008062 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892535 :SUM : SUM OF EIGENVALUES = -8.511058637 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39585 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067905488 Ry :2S 001: 2S -59.055449634 Ry :2PP001: 2P* -50.845550035 Ry :2P 001: 2P -49.931334865 Ry :3S 001: 3S -5.867709175 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067532348 Ry :2S 001: 2S -58.963519981 Ry :2PP001: 2P* -50.775887958 Ry :2P 001: 2P -49.859827430 Ry :3S 001: 3S -5.681570836 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211399 0.000000 15215.134783 15222.346181 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.402 0.000 -256.321 -302.723 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492929 DN = 0.523492 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613924 DN = 11.368378 TOT = 24.982302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493552 DN = 0.524148 TOT = 1.017700 :OTO001: CHARGE SPHERE 1 UP = 13.613917 DN = 11.368383 TOT = 24.982300 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000239 DN = 0.0000212 TOT = 0.0000451 :DIS : CHARGE DISTANCE ( 0.000024 for atom 1 spin 1) 0.000090 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.733E-06 , 3.267E-04 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 1.543E-03 , 6.887E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 39 5.94E-02 9.36E-01 9.31E-01 2.02E-01 1.37E+00 6.54E-02 7.07E-04 8.69E-01 40 4.90E-02 8.47E-01 8.50E-01 4.51E-01 2.50E-01 2.02E-01 2.06E-03 9.78E-01 41 5.43E-02 7.39E-01 7.55E-01 7.55E-01 9.57E-01 4.51E-01 3.93E-03 1.00E+00 42 8.05E-02 8.76E-01 8.99E-01 1.01E+00 4.39E-01 4.86E-01 3.18E-03 1.00E+00 43 9.48E-02 3.93E-01 3.76E-01 2.04E+00 4.95E-01 1.01E+00 5.81E-03 1.00E+00 44 1.31E-01 6.85E-01 5.90E-01 2.03E+00 1.00E+00 1.06E+00 2.44E-03 1.00E+00 45 1.99E-01 4.44E-01 3.35E-01 3.36E+00 7.21E-01 1.55E+00 2.43E-03 1.00E+00 46 2.87E-01 1.17E+00 6.15E-01 2.71E+00 9.45E-01 3.46E-01 2.32E-04 1.00E+00 47 3.00E-01 -1.00E+00 2.53E-01 -1.00E+01 1.00E+00 7.87E-01 5.72E-04 7.98E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1304E+01 0.8405E+00 0.1727E+01 0.1499E+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : SLambda= 0.6749189 Max 0.6749189 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.037312E+00 0.000000E+00 9.240312E+00 4.112816E+00 8.184339E+00 0.000000E+00 2 2.513724E+00 0.000000E+00 2.816304E+00 2.451802E+00 4.147459E+00 0.000000E+00 3 1.037497E+00 0.000000E+00 1.199366E+00 9.194682E-01 1.620520E+00 0.000000E+00 4 4.022169E-01 0.000000E+00 3.474920E-01 4.923154E-01 7.672379E-01 0.000000E+00 5 5.054874E-03 0.000000E+00 1.036151E-03 2.349699E-02 2.670106E-02 0.000000E+00 6 1.297806E-04 0.000000E+00 1.602137E-04 9.969400E-05 1.861323E-04 0.000000E+00 7 5.479729E-07 0.000000E+00 1.243042E-07 2.366007E-06 2.791591E-06 0.000000E+00 8 6.877519E-10 0.000000E+00 6.102972E-10 1.269459E-09 1.682602E-09 0.000000E+00 :INFO : Singular value 8.193E+00 Weight 1.000E+00 Projection 9.981E-06 :INFO : Singular value 4.168E+00 Weight 1.000E+00 Projection -3.390E-05 :INFO : Singular value 1.617E+00 Weight 1.000E+00 Projection 4.372E-05 :INFO : Singular value 7.668E-01 Weight 1.000E+00 Projection -1.763E-05 :INFO : Singular value 2.662E-02 Weight 9.998E-01 Projection 1.488E-04 :INFO : Singular value 1.866E-04 Weight 1.707E-01 Projection -1.427E-03 :INFO : Singular value 2.784E-06 Weight 4.583E-05 Projection 3.490E-07 :INFO : Singular value 1.683E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.17/8 = 64.63 % :TRUST: Step 4.21E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 102.97 RED 0.16 PRED 0.25 NEXT 0.68 :DIRP : |MSR1|= 1.034E-04 |PRATT|= 8.769E-05 ANGLE= 26.5 DEGREES :DIRQ : |MSR1|= 6.779E-05 |PRATT|= 6.175E-05 ANGLE= 18.1 DEGREES :DIRT : |MSR1|= 1.236E-04 |PRATT|= 1.073E-04 ANGLE= 24.2 DEGREES :MIX : MSD1 REGULARIZATION: 4.11E-04 GREED: 0.3000 Newton 1.00 1.153 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493548 DN = 0.524149 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613929 DN = 11.368374 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719870E-02 -9.463E-08 -6.535E-08 :PUP002: 0 -1 -1 3.67022763E-04 1.108E-07 1.392E-07 :PUP003: 1 -1 0 1.82095262E-04 5.112E-08 6.323E-08 :PUP004: 0 0 -2 -1.87471336E-03 4.343E-09 -3.309E-09 :PUP005: 0 -2 0 -3.75089145E-03 5.506E-09 -1.344E-08 :PUP006: 1 -1 -2 -3.46370255E-03 -6.996E-09 -3.073E-08 :PUP007: 1 -2 -1 -6.92799147E-03 -1.986E-08 -6.960E-08 :PUP008: 0 -2 -2 -7.14000767E-04 -8.877E-09 -1.805E-08 :PUP009: 2 -2 0 -3.57031236E-04 -4.236E-09 -7.374E-09 :PUP010: 0 -1 -3 2.62164799E-04 -9.688E-09 -9.760E-09 :PUP011: 0 -3 -1 2.62295931E-04 -1.043E-08 -1.134E-08 :PUP012: 1 -3 0 2.62224354E-04 -9.805E-09 -9.762E-09 :PDN001: 0 0 0 1.98451297E-02 -1.324E-08 1.687E-08 :PDN002: 0 -1 -1 -3.35536038E-03 -5.695E-08 -4.127E-08 :PDN003: 1 -1 0 -1.67864345E-03 -3.980E-08 -2.864E-08 :PDN004: 0 0 -2 -1.63923782E-03 1.742E-08 5.739E-09 :PDN005: 0 -2 0 -3.27901586E-03 2.872E-08 1.309E-08 :PDN006: 1 -1 -2 -1.51117043E-03 1.355E-08 -4.476E-09 :PDN007: 1 -2 -1 -3.02361186E-03 2.990E-08 7.175E-09 :PDN008: 0 -2 -2 -1.44757297E-04 -4.092E-09 -7.678E-09 :PDN009: 2 -2 0 -7.23388382E-05 1.863E-09 2.151E-09 :PDN010: 0 -1 -3 -2.38954875E-04 -3.853E-09 -1.132E-08 :PDN011: 0 -3 -1 -2.38676686E-04 -6.329E-09 -1.531E-08 :PDN012: 1 -3 0 -2.38699636E-04 -4.204E-09 -1.336E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693238 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE048: 48. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01194 *10**21 V / m**2 V20 TOT/SRF= 0.01034 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00597 0.00000 0.00000 -0.00597 0.00000 0.00000 0.00000 -0.00597 0.00000 0.00000 -0.00597 0.00000 0.00000 0.00000 0.01194 0.00000 0.00000 0.01194 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487569E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700885E-03 :DEN : DENSITY INTEGRAL = -1069.42599383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889668 -3.3885307 -3.3884898 -0.0716597 0.3746337 :EIG00006: 0.3746590 0.3786273 0.4694054 0.4694614 2.2955437 :EIG00011: 2.2955502 2.3128071 2.7811666 2.7811874 2.8219786 :EIG00016: 2.9711837 2.9712042 3.3893060 3.3893102 3.4122601 :EIG00021: 4.1923556 5.1679075 5.1679083 5.1797191 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079811 -3.2074930 -3.2074650 -0.0437243 0.5145872 :EIG00006: 0.5146021 0.5190648 0.6455848 0.6456264 2.3073246 :EIG00011: 2.3073302 2.3229194 2.8192385 2.8192588 2.8881967 :EIG00016: 3.0179261 3.0179460 3.4287011 3.4287034 3.4528143 :EIG00021: 4.2309299 5.2221815 5.2221817 5.2352727 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390103 -3.4064979 -3.3508626 -3.2276484 -3.1955100 -3.1702468 -0.0716591 -0.0437238 0.3729675 0.3752196 0.3792126 0.4687268 0.4695002 0.5136994 0.5155037 0.5198897 0.6456751 0.6458240 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192513 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337311 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437424 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984455 :BAN00012: 12 0.415266 0.546696 0.99916592 :BAN00013: 13 0.459442 0.566677 0.95308589 :BAN00014: 14 0.471484 0.703259 0.80489841 :BAN00015: 15 0.478568 0.706674 0.23112555 :BAN00016: 16 0.517984 0.724584 0.01187309 :BAN00017: 17 0.566439 1.219346 0.00000000 :BAN00018: 18 0.641707 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112776 1.499807 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407980136 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004111 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107465 :SUM : SUM OF EIGENVALUES = -8.302403832 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60559 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60559 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192513 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337311 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437424 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984455 :BAN00012: 12 0.415266 0.546696 0.99916592 :BAN00013: 13 0.459442 0.566677 0.95308589 :BAN00014: 14 0.471484 0.703259 0.80489841 :BAN00015: 15 0.478568 0.706674 0.23112555 :BAN00016: 16 0.517984 0.724584 0.01187309 :BAN00017: 17 0.566439 1.219346 0.00000000 :BAN00018: 18 0.641707 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112776 1.499807 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407980136 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008040 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892531 :SUM : SUM OF EIGENVALUES = -8.511063250 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39586 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067910102 Ry :2S 001: 2S -59.055451757 Ry :2PP001: 2P* -50.845552328 Ry :2P 001: 2P -49.931337140 Ry :3S 001: 3S -5.867711536 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067537113 Ry :2S 001: 2S -58.963520646 Ry :2PP001: 2P* -50.775889214 Ry :2P 001: 2P -49.859828635 Ry :3S 001: 3S -5.681570417 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211399 0.000000 15215.134830 15222.346230 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.405 0.000 -256.324 -302.729 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613925 DN = 11.368371 TOT = 24.982297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493548 DN = 0.524149 TOT = 1.017697 :OTO001: CHARGE SPHERE 1 UP = 13.613929 DN = 11.368374 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000055 DN = 0.0000092 TOT = 0.0000146 :DIS : CHARGE DISTANCE ( 0.000009 for atom 1 spin 2) 0.000029 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52131 RMS 3.794E-06 , 7.151E-04 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 6.090E-04 , 2.718E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 40 4.90E-02 8.47E-01 8.50E-01 4.51E-01 2.50E-01 2.02E-01 2.06E-03 9.78E-01 41 5.43E-02 7.39E-01 7.55E-01 7.55E-01 9.57E-01 4.51E-01 3.93E-03 1.00E+00 42 8.05E-02 8.76E-01 8.99E-01 1.01E+00 4.39E-01 4.86E-01 3.18E-03 1.00E+00 43 9.48E-02 3.93E-01 3.76E-01 2.04E+00 4.95E-01 1.01E+00 5.81E-03 1.00E+00 44 1.31E-01 6.85E-01 5.90E-01 2.03E+00 1.00E+00 1.06E+00 2.44E-03 1.00E+00 45 1.99E-01 4.44E-01 3.35E-01 3.36E+00 7.21E-01 1.55E+00 2.43E-03 1.00E+00 46 2.87E-01 1.17E+00 6.15E-01 2.71E+00 9.45E-01 3.46E-01 2.32E-04 1.00E+00 47 3.00E-01 1.57E-01 2.53E-01 4.21E+00 6.75E-01 7.87E-01 5.72E-04 7.98E-01 48 3.00E-01 -1.00E+00 6.76E-01 -1.00E+01 1.00E+00 1.15E+00 1.24E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1232E+01 0.8918E+00 0.1757E+01 0.1481E+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : SLambda= 1.0123783 Max 1.0123783 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.454291E+00 0.000000E+00 8.372004E+00 3.818807E+00 9.261786E+00 0.000000E+00 2 2.321660E+00 0.000000E+00 2.469170E+00 2.970704E+00 5.414773E+00 0.000000E+00 3 1.018828E+00 0.000000E+00 1.089096E+00 9.299022E-01 1.942101E+00 0.000000E+00 4 2.228492E-01 0.000000E+00 2.025584E-01 2.575388E-01 4.857410E-01 0.000000E+00 5 2.091688E-03 0.000000E+00 1.678207E-02 2.086137E-02 2.489087E-02 0.000000E+00 6 1.216951E-03 0.000000E+00 8.335512E-04 2.125486E-03 3.165979E-03 0.000000E+00 7 -3.917489E-05 0.000000E+00 1.021402E-06 6.131190E-05 3.560130E-08 0.000000E+00 8 -3.654017E-08 0.000000E+00 2.632396E-08 1.393759E-08 1.037492E-04 0.000000E+00 :INFO : Singular value 9.280E+00 Weight 1.000E+00 Projection -1.833E-05 :INFO : Singular value 5.554E+00 Weight 1.000E+00 Projection -7.308E-05 :INFO : Singular value 1.907E+00 Weight 1.000E+00 Projection 1.204E-05 :INFO : Singular value 4.859E-01 Weight 1.000E+00 Projection 3.069E-05 :INFO : Singular value 2.506E-02 Weight 9.998E-01 Projection -1.439E-04 :INFO : Singular value 3.206E-03 Weight 9.860E-01 Projection -2.340E-03 :INFO : Singular value 1.010E-04 Weight 6.533E-02 Projection 5.897E-04 :INFO : Singular value 3.555E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 6.05/8 = 75.64 % :TRUST: Step 2.13E+00 Charge 3.50E-02 (e) :DTRUS: Lambda 5.072E-01 Increment 7.276E-12 Iterations 101 DMIX 0.2148 :INFOA: Angle SubSpace to MSR1 1.55 :DIRM : MEMORY 8/8 RESCALE 86.33 RED 1.70 PRED 0.68 NEXT 0.56 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 3.446E-04 |PRATT|= 1.609E-04 ANGLE= 13.3 DEGREES :DIRQ : |MSR1|= 3.231E-05 |PRATT|= 2.438E-05 ANGLE= 60.1 DEGREES :DIRT : |MSR1|= 3.461E-04 |PRATT|= 1.628E-04 ANGLE= 15.2 DEGREES :MIX : MSE1 REGULARIZATION: 3.82E-04 GREED: 0.2608 LMStep 0.58 2.126 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493555 DN = 0.524156 TOT = 1.017712 :CTO001: CHARGE SPHERE 1 UP = 13.613919 DN = 11.368369 TOT = 24.982288 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24555 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10723097E-02 3.226E-07 1.206E-07 :PUP002: 0 -1 -1 3.67000176E-04 -2.259E-08 4.971E-08 :PUP003: 1 -1 0 1.82092195E-04 -3.068E-09 2.499E-08 :PUP004: 0 0 -2 -1.87476327E-03 -4.991E-08 -1.692E-08 :PUP005: 0 -2 0 -3.75098485E-03 -9.339E-08 -3.601E-08 :PUP006: 1 -1 -2 -3.46379089E-03 -8.834E-08 -4.419E-08 :PUP007: 1 -2 -1 -6.92816521E-03 -1.737E-07 -8.991E-08 :PUP008: 0 -2 -2 -7.14016640E-04 -1.587E-08 -1.434E-08 :PUP009: 2 -2 0 -3.57040783E-04 -9.547E-09 -6.099E-09 :PUP010: 0 -1 -3 2.62171198E-04 6.400E-09 -1.273E-11 :PUP011: 0 -3 -1 2.62304325E-04 8.394E-09 -5.716E-10 :PUP012: 1 -3 0 2.62231507E-04 7.153E-09 6.563E-11 :PDN001: 0 0 0 1.98454236E-02 2.940E-07 1.639E-07 :PDN002: 0 -1 -1 -3.35542128E-03 -6.090E-08 -2.176E-08 :PDN003: 1 -1 0 -1.67866029E-03 -1.684E-08 -4.342E-09 :PDN004: 0 0 -2 -1.63927617E-03 -3.836E-08 -1.652E-08 :PDN005: 0 -2 0 -3.27908847E-03 -7.262E-08 -2.311E-08 :PDN006: 1 -1 -2 -1.51122601E-03 -5.557E-08 -2.701E-08 :PDN007: 1 -2 -1 -3.02369567E-03 -8.381E-08 -3.961E-08 :PDN008: 0 -2 -2 -1.44773929E-04 -1.663E-08 -6.848E-09 :PDN009: 2 -2 0 -7.23372932E-05 1.545E-09 -1.601E-09 :PDN010: 0 -1 -3 -2.38959317E-04 -4.442E-09 -6.401E-09 :PDN011: 0 -3 -1 -2.38687904E-04 -1.122E-08 -8.047E-09 :PDN012: 1 -3 0 -2.38708187E-04 -8.551E-09 -8.455E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693558 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE049: 49. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01232 *10**21 V / m**2 V20 TOT/SRF= 0.01067 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00616 0.00000 0.00000 -0.00616 0.00000 0.00000 0.00000 -0.00616 0.00000 0.00000 -0.00616 0.00000 0.00000 0.00000 0.01232 0.00000 0.00000 0.01232 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487625E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700922E-03 :DEN : DENSITY INTEGRAL = -1069.42602282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76672 v5,v5c,v5x -0.98928 -0.22257 -0.76672 :VZERY:v0,v0c,v0x -1.18948 -0.44520 -0.74428 v5,v5c,v5x -1.18948 -0.44520 -0.74428 :VZERX:v0,v0c,v0x -0.78914 0.00000 -0.78914 v5,v5c,v5x -0.78914 0.00000 -0.78914 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889641 -3.3885280 -3.3884871 -0.0716528 0.3746375 :EIG00006: 0.3746628 0.3786311 0.4694090 0.4694650 2.2955508 :EIG00011: 2.2955573 2.3128142 2.7811735 2.7811943 2.8219853 :EIG00016: 2.9711906 2.9712111 3.3893122 3.3893165 3.4122665 :EIG00021: 4.1923627 5.1679153 5.1679160 5.1797268 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079785 -3.2074904 -3.2074624 -0.0437176 0.5145909 :EIG00006: 0.5146057 0.5190685 0.6455884 0.6456299 2.3073316 :EIG00011: 2.3073372 2.3229265 2.8192453 2.8192656 2.8882031 :EIG00016: 3.0179327 3.0179526 3.4287071 3.4287094 3.4528204 :EIG00021: 4.2309368 5.2221889 5.2221891 5.2352801 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390076 -3.4064953 -3.3508598 -3.2276458 -3.1955074 -3.1702442 -0.0716522 -0.0437170 0.3729713 0.3752234 0.3792164 0.4687304 0.4695038 0.5137031 0.5155073 0.5198933 0.6456787 0.6458275 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192510 -3.170074 1.00000000 :BAN00007: 7 -0.074958 0.309305 1.00000000 :BAN00008: 8 -0.047045 0.337315 1.00000000 :BAN00009: 9 0.298401 0.385126 1.00000000 :BAN00010: 10 0.308419 0.437428 1.00000000 :BAN00011: 11 0.377599 0.543643 0.99984462 :BAN00012: 12 0.415270 0.546699 0.99916612 :BAN00013: 13 0.459446 0.566680 0.95308865 :BAN00014: 14 0.471487 0.703262 0.80490089 :BAN00015: 15 0.478572 0.706677 0.23112624 :BAN00016: 16 0.517988 0.724587 0.01187349 :BAN00017: 17 0.566443 1.219353 0.00000000 :BAN00018: 18 0.641710 1.233183 0.00000000 :BAN00019: 19 1.058489 1.498935 0.00000000 :BAN00020: 20 1.112781 1.499813 0.00000000 :BAN00021: 21 1.200775 1.499558 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408021120 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004104 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107471 :SUM : SUM OF EIGENVALUES = -8.302370044 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192510 -3.170074 1.00000000 :BAN00007: 7 -0.074958 0.309305 1.00000000 :BAN00008: 8 -0.047045 0.337315 1.00000000 :BAN00009: 9 0.298401 0.385126 1.00000000 :BAN00010: 10 0.308419 0.437428 1.00000000 :BAN00011: 11 0.377599 0.543643 0.99984462 :BAN00012: 12 0.415270 0.546699 0.99916612 :BAN00013: 13 0.459446 0.566680 0.95308865 :BAN00014: 14 0.471487 0.703262 0.80490089 :BAN00015: 15 0.478572 0.706677 0.23112624 :BAN00016: 16 0.517988 0.724587 0.01187349 :BAN00017: 17 0.566443 1.219353 0.00000000 :BAN00018: 18 0.641710 1.233183 0.00000000 :BAN00019: 19 1.058489 1.498935 0.00000000 :BAN00020: 20 1.112781 1.499813 0.00000000 :BAN00021: 21 1.200775 1.499558 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5408021120 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008045 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892530 :SUM : SUM OF EIGENVALUES = -8.511041725 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32401 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39585 in Band of energy 0.32401 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32401 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067916265 Ry :2S 001: 2S -59.055453277 Ry :2PP001: 2P* -50.845554463 Ry :2P 001: 2P -49.931339222 Ry :3S 001: 3S -5.867708994 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067543225 Ry :2S 001: 2S -58.963522139 Ry :2PP001: 2P* -50.775891307 Ry :2P 001: 2P -49.859830676 Ry :3S 001: 3S -5.681567982 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211381 0.000000 15215.134963 15222.346344 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.407 0.000 -256.323 -302.730 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492926 DN = 0.523490 TOT = 1.016416 :NTO001: CHARGE SPHERE 1 UP = 13.613935 DN = 11.368373 TOT = 24.982308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493555 DN = 0.524156 TOT = 1.017712 :OTO001: CHARGE SPHERE 1 UP = 13.613919 DN = 11.368369 TOT = 24.982288 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000234 DN = 0.0000065 TOT = 0.0000299 :DIS : CHARGE DISTANCE ( 0.000023 for atom 1 spin 1) 0.000060 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.012E-05 , 1.908E-03 % :CHARG: CLM CHARGE /ATOM 89.67430 RMS 1.487E-03 , 6.637E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 40 4.90E-02 8.47E-01 8.50E-01 4.51E-01 2.50E-01 2.02E-01 2.06E-03 9.78E-01 41 5.43E-02 7.39E-01 7.55E-01 7.55E-01 9.57E-01 4.51E-01 3.93E-03 1.00E+00 42 8.05E-02 8.76E-01 8.99E-01 1.01E+00 4.39E-01 4.86E-01 3.18E-03 1.00E+00 43 9.48E-02 3.93E-01 3.76E-01 2.04E+00 4.95E-01 1.01E+00 5.81E-03 1.00E+00 44 1.31E-01 6.85E-01 5.90E-01 2.03E+00 1.00E+00 1.06E+00 2.44E-03 1.00E+00 45 1.99E-01 4.44E-01 3.35E-01 3.36E+00 7.21E-01 1.55E+00 2.43E-03 1.00E+00 46 2.87E-01 1.17E+00 6.15E-01 2.71E+00 9.45E-01 3.46E-01 2.32E-04 1.00E+00 47 3.00E-01 1.57E-01 2.53E-01 4.21E+00 6.75E-01 7.87E-01 5.72E-04 7.98E-01 48 3.00E-01 1.70E+00 6.76E-01 2.13E+00 1.01E+00 1.15E+00 1.24E-04 1.00E+00 49 2.61E-01 -1.00E+00 5.60E-01 -1.00E+01 1.00E+00 2.13E+00 3.46E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1302E+01 0.8483E+00 0.1619E+01 0.1607E+01 :INFO : Number of Memory Steps 9 Skipping 39 :INFO : SLambda= 1.0433296 Max 1.0433296 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.994642E+00 0.000000E+00 1.008568E+01 3.904050E+00 1.008165E+01 0.000000E+00 2 2.438336E+00 0.000000E+00 2.536567E+00 2.897367E+00 5.495878E+00 0.000000E+00 3 1.878688E+00 0.000000E+00 2.191879E+00 1.580732E+00 3.551992E+00 0.000000E+00 4 3.570049E-01 0.000000E+00 3.205372E-01 4.216557E-01 7.974157E-01 0.000000E+00 5 1.366556E-01 0.000000E+00 1.162091E-01 1.483442E-01 2.950989E-01 0.000000E+00 6 1.383327E-02 0.000000E+00 3.345599E-03 4.745043E-02 6.548233E-02 0.000000E+00 7 1.376117E-04 0.000000E+00 4.803905E-05 4.000760E-04 5.730501E-04 0.000000E+00 8 6.380427E-10 0.000000E+00 8.959625E-07 1.349971E-06 2.243809E-09 0.000000E+00 9 1.079967E-06 0.000000E+00 5.271029E-10 1.456505E-09 2.442440E-06 0.000000E+00 :DLIM : Increased using Multisecant Shanno-Phua :INFO : Singular value 1.011E+01 Weight 1.000E+00 Projection 2.230E-07 :INFO : Singular value 5.563E+00 Weight 1.000E+00 Projection 2.037E-04 :INFO : Singular value 3.546E+00 Weight 1.000E+00 Projection 4.472E-05 :INFO : Singular value 7.967E-01 Weight 1.000E+00 Projection 1.103E-04 :INFO : Singular value 2.933E-01 Weight 1.000E+00 Projection 3.536E-06 :INFO : Singular value 6.513E-02 Weight 1.000E+00 Projection -7.213E-05 :INFO : Singular value 5.728E-04 Weight 6.828E-01 Projection -1.117E-04 :INFO : Singular value 2.441E-06 Weight 3.908E-05 Projection 4.477E-07 :INFO : Singular value 2.244E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 6.68/9 = 74.25 % :DLIM : Beta Active 7.797E-01 :TRUST: Step 2.00E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 72.31 RED 2.66 PRED 0.56 NEXT 0.22 BETA 0.78 :DIRP : |MSR1|= 1.841E-04 |PRATT|= 3.596E-04 ANGLE= 6.4 DEGREES :DIRQ : |MSR1|= 3.475E-05 |PRATT|= 5.952E-05 ANGLE= 29.9 DEGREES :DIRT : |MSR1|= 1.873E-04 |PRATT|= 3.645E-04 ANGLE= 8.2 DEGREES :MIX : MSE1 REGULARIZATION: 3.90E-04 GREED: 0.2901 Newton 1.00 0.514 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493549 DN = 0.524153 TOT = 1.017702 :CTO001: CHARGE SPHERE 1 UP = 13.613929 DN = 11.368369 TOT = 24.982298 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10720777E-02 -2.319E-07 -4.275E-07 :PUP002: 0 -1 -1 3.67074614E-04 7.444E-08 9.626E-08 :PUP003: 1 -1 0 1.82122753E-04 3.056E-08 3.879E-08 :PUP004: 0 0 -2 -1.87473241E-03 3.086E-08 4.685E-08 :PUP005: 0 -2 0 -3.75092945E-03 5.540E-08 8.477E-08 :PUP006: 1 -1 -2 -3.46374620E-03 4.469E-08 7.065E-08 :PUP007: 1 -2 -1 -6.92807997E-03 8.525E-08 1.362E-07 :PUP008: 0 -2 -2 -7.14013915E-04 2.725E-09 3.016E-09 :PUP009: 2 -2 0 -3.57037742E-04 3.041E-09 3.855E-09 :PUP010: 0 -1 -3 2.62163284E-04 -7.914E-09 -1.454E-08 :PUP011: 0 -3 -1 2.62294579E-04 -9.746E-09 -1.688E-08 :PUP012: 1 -3 0 2.62223082E-04 -8.425E-09 -1.519E-08 :PDN001: 0 0 0 1.98452701E-02 -1.536E-07 -3.440E-07 :PDN002: 0 -1 -1 -3.35538827E-03 3.300E-08 9.491E-08 :PDN003: 1 -1 0 -1.67865271E-03 7.585E-09 3.855E-08 :PDN004: 0 0 -2 -1.63925277E-03 2.340E-08 3.381E-08 :PDN005: 0 -2 0 -3.27904151E-03 4.696E-08 7.214E-08 :PDN006: 1 -1 -2 -1.51119502E-03 3.098E-08 3.881E-08 :PDN007: 1 -2 -1 -3.02364631E-03 4.936E-08 6.480E-08 :PDN008: 0 -2 -2 -1.44765815E-04 8.114E-09 1.048E-08 :PDN009: 2 -2 0 -7.23386220E-05 -1.329E-09 -2.197E-09 :PDN010: 0 -1 -3 -2.38959896E-04 -5.786E-10 -3.555E-10 :PDN011: 0 -3 -1 -2.38684900E-04 3.004E-09 4.545E-09 :PDN012: 1 -3 0 -2.38706798E-04 1.389E-09 1.764E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693204 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE050: 50. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01217 *10**21 V / m**2 V20 TOT/SRF= 0.01054 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00609 0.00000 0.00000 -0.00609 0.00000 0.00000 0.00000 -0.00609 0.00000 0.00000 -0.00609 0.00000 0.00000 0.00000 0.01217 0.00000 0.00000 0.01217 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487608E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700894E-03 :DEN : DENSITY INTEGRAL = -1069.42599795 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889660 -3.3885299 -3.3884890 -0.0716568 0.3746350 :EIG00006: 0.3746603 0.3786286 0.4694067 0.4694627 2.2955467 :EIG00011: 2.2955532 2.3128101 2.7811694 2.7811903 2.8219813 :EIG00016: 2.9711865 2.9712070 3.3893086 3.3893128 3.4122628 :EIG00021: 4.1923584 5.1679105 5.1679112 5.1797221 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 131 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079794 -3.2074913 -3.2074632 -0.0437221 0.5145891 :EIG00006: 0.5146041 0.5190668 0.6455867 0.6456283 2.3073269 :EIG00011: 2.3073325 2.3229217 2.8192407 2.8192611 2.8881988 :EIG00016: 3.0179283 3.0179482 3.4287032 3.4287055 3.4528164 :EIG00021: 4.2309321 5.2221838 5.2221840 5.2352750 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390095 -3.4064971 -3.3508618 -3.2276467 -3.1955084 -3.1702450 -0.0716562 -0.0437215 0.3729688 0.3752209 0.3792139 0.4687280 0.4695015 0.5137013 0.5155056 0.5198916 0.6456770 0.6458259 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192511 -3.170075 1.00000000 :BAN00007: 7 -0.074962 0.309302 1.00000000 :BAN00008: 8 -0.047049 0.337313 1.00000000 :BAN00009: 9 0.298399 0.385124 1.00000000 :BAN00010: 10 0.308416 0.437426 1.00000000 :BAN00011: 11 0.377596 0.543641 0.99984461 :BAN00012: 12 0.415268 0.546697 0.99916610 :BAN00013: 13 0.459444 0.566678 0.95308859 :BAN00014: 14 0.471485 0.703261 0.80490113 :BAN00015: 15 0.478570 0.706676 0.23112658 :BAN00016: 16 0.517986 0.724586 0.01187299 :BAN00017: 17 0.566441 1.219349 0.00000000 :BAN00018: 18 0.641709 1.233180 0.00000000 :BAN00019: 19 1.058486 1.498931 0.00000000 :BAN00020: 20 1.112778 1.499810 0.00000000 :BAN00021: 21 1.200771 1.499554 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407998029 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004108 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107471 :SUM : SUM OF EIGENVALUES = -8.302389618 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60559 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60559 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192511 -3.170075 1.00000000 :BAN00007: 7 -0.074962 0.309302 1.00000000 :BAN00008: 8 -0.047049 0.337313 1.00000000 :BAN00009: 9 0.298399 0.385124 1.00000000 :BAN00010: 10 0.308416 0.437426 1.00000000 :BAN00011: 11 0.377596 0.543641 0.99984461 :BAN00012: 12 0.415268 0.546697 0.99916610 :BAN00013: 13 0.459444 0.566678 0.95308859 :BAN00014: 14 0.471485 0.703261 0.80490113 :BAN00015: 15 0.478570 0.706676 0.23112658 :BAN00016: 16 0.517986 0.724586 0.01187299 :BAN00017: 17 0.566441 1.219349 0.00000000 :BAN00018: 18 0.641709 1.233180 0.00000000 :BAN00019: 19 1.058486 1.498931 0.00000000 :BAN00020: 20 1.112778 1.499810 0.00000000 :BAN00021: 21 1.200771 1.499554 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407998029 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008030 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892530 :SUM : SUM OF EIGENVALUES = -8.511052502 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39586 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067914547 Ry :2S 001: 2S -59.055453081 Ry :2PP001: 2P* -50.845554017 Ry :2P 001: 2P -49.931338797 Ry :3S 001: 3S -5.867710835 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067541597 Ry :2S 001: 2S -58.963521390 Ry :2PP001: 2P* -50.775890483 Ry :2P 001: 2P -49.859829859 Ry :3S 001: 3S -5.681568685 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211394 0.000000 15215.134910 15222.346304 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.407 0.000 -256.324 -302.732 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492927 DN = 0.523492 TOT = 1.016419 :NTO001: CHARGE SPHERE 1 UP = 13.613934 DN = 11.368371 TOT = 24.982305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493549 DN = 0.524153 TOT = 1.017702 :OTO001: CHARGE SPHERE 1 UP = 13.613929 DN = 11.368369 TOT = 24.982298 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000074 DN = 0.0000023 TOT = 0.0000097 :DIS : CHARGE DISTANCE ( 0.000007 for atom 1 spin 1) 0.000019 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.419E-06 , 6.444E-04 % :CHARG: CLM CHARGE /ATOM 89.67430 RMS 4.923E-04 , 2.197E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 42 8.05E-02 8.76E-01 8.99E-01 1.01E+00 4.39E-01 4.86E-01 3.18E-03 1.00E+00 43 9.48E-02 3.93E-01 3.76E-01 2.04E+00 4.95E-01 1.01E+00 5.81E-03 1.00E+00 44 1.31E-01 6.85E-01 5.90E-01 2.03E+00 1.00E+00 1.06E+00 2.44E-03 1.00E+00 45 1.99E-01 4.44E-01 3.35E-01 3.36E+00 7.21E-01 1.55E+00 2.43E-03 1.00E+00 46 2.87E-01 1.17E+00 6.15E-01 2.71E+00 9.45E-01 3.46E-01 2.32E-04 1.00E+00 47 3.00E-01 1.57E-01 2.53E-01 4.21E+00 6.75E-01 7.87E-01 5.72E-04 7.98E-01 48 3.00E-01 1.70E+00 6.76E-01 2.13E+00 1.01E+00 1.15E+00 1.24E-04 1.00E+00 49 2.61E-01 2.66E+00 5.60E-01 2.00E+00 1.04E+00 2.13E+00 3.46E-04 1.00E+00 50 2.90E-01 -1.00E+00 2.23E-01 -1.00E+01 1.00E+00 5.14E-01 1.87E-04 7.80E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1220E+01 0.9140E+00 0.1752E+01 0.1410E+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : SLambda= 1.1603558 Max 1.1603558 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.260940E+00 0.000000E+00 7.439458E+00 3.740001E+00 7.547749E+00 0.000000E+00 2 2.835102E+00 0.000000E+00 2.609296E+00 2.507117E+00 6.904568E+00 0.000000E+00 3 1.328098E+00 0.000000E+00 1.514862E+00 1.217465E+00 2.769817E+00 0.000000E+00 4 3.853065E-01 0.000000E+00 3.312293E-01 4.760097E-01 9.372105E-01 0.000000E+00 5 2.107888E-02 0.000000E+00 1.611011E-02 4.679041E-02 7.177097E-02 0.000000E+00 6 6.976017E-03 0.000000E+00 2.230705E-03 1.053995E-02 2.123268E-02 0.000000E+00 7 6.903756E-05 0.000000E+00 2.300827E-04 2.004740E-03 1.519969E-04 0.000000E+00 8 6.516637E-04 0.000000E+00 5.907073E-05 7.247426E-05 2.982004E-03 0.000000E+00 :INFO : Singular value 7.679E+00 Weight 1.000E+00 Projection 2.918E-05 :INFO : Singular value 6.904E+00 Weight 1.000E+00 Projection -3.734E-05 :INFO : Singular value 2.765E+00 Weight 1.000E+00 Projection -4.010E-06 :INFO : Singular value 9.290E-01 Weight 1.000E+00 Projection 5.549E-06 :INFO : Singular value 7.158E-02 Weight 1.000E+00 Projection 4.151E-05 :INFO : Singular value 2.134E-02 Weight 9.997E-01 Projection 4.035E-05 :INFO : Singular value 2.959E-03 Weight 9.843E-01 Projection 6.653E-06 :INFO : Singular value 1.518E-04 Weight 1.414E-01 Projection 1.366E-04 :RANK : ACTIVE 7.13/8 = 89.07 % :DLIM : Beta Active 7.017E-01 :TRUST: Step 3.90E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 54.23 RED 0.34 PRED 0.22 NEXT 0.31 BETA 0.70 :DIRP : |MSR1|= 4.548E-05 |PRATT|= 9.109E-05 ANGLE= 5.0 DEGREES :DIRQ : |MSR1|= 1.017E-05 |PRATT|= 1.970E-05 ANGLE= 29.8 DEGREES :DIRT : |MSR1|= 4.661E-05 |PRATT|= 9.319E-05 ANGLE= 8.0 DEGREES :MIX : MSE1 REGULARIZATION: 3.74E-04 GREED: 0.2913 Newton 1.00 0.500 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017699 :CTO001: CHARGE SPHERE 1 UP = 13.613932 DN = 11.368370 TOT = 24.982301 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10720025E-02 -7.522E-08 -1.444E-07 :PUP002: 0 -1 -1 3.67088109E-04 1.350E-08 1.378E-08 :PUP003: 1 -1 0 1.82128000E-04 5.247E-09 5.082E-09 :PUP004: 0 0 -2 -1.87472298E-03 9.436E-09 1.410E-08 :PUP005: 0 -2 0 -3.75091236E-03 1.709E-08 2.576E-08 :PUP006: 1 -1 -2 -3.46373201E-03 1.419E-08 2.183E-08 :PUP007: 1 -2 -1 -6.92805231E-03 2.766E-08 4.304E-08 :PUP008: 0 -2 -2 -7.14013207E-04 7.084E-10 1.941E-10 :PUP009: 2 -2 0 -3.57036788E-04 9.547E-10 9.770E-10 :PUP010: 0 -1 -3 2.62160850E-04 -2.434E-09 -4.831E-09 :PUP011: 0 -3 -1 2.62291614E-04 -2.965E-09 -5.487E-09 :PUP012: 1 -3 0 2.62220504E-04 -2.578E-09 -4.998E-09 :PDN001: 0 0 0 1.98452167E-02 -5.334E-08 -1.174E-07 :PDN002: 0 -1 -1 -3.35537796E-03 1.032E-08 2.680E-08 :PDN003: 1 -1 0 -1.67864783E-03 4.877E-09 1.599E-08 :PDN004: 0 0 -2 -1.63924611E-03 6.656E-09 9.103E-09 :PDN005: 0 -2 0 -3.27902563E-03 1.588E-08 2.511E-08 :PDN006: 1 -1 -2 -1.51118736E-03 7.666E-09 7.972E-09 :PDN007: 1 -2 -1 -3.02363318E-03 1.313E-08 1.621E-08 :PDN008: 0 -2 -2 -1.44763426E-04 2.389E-09 2.804E-09 :PDN009: 2 -2 0 -7.23394455E-05 -8.235E-10 -1.425E-09 :PDN010: 0 -1 -3 -2.38959651E-04 2.452E-10 5.020E-10 :PDN011: 0 -3 -1 -2.38683431E-04 1.469E-09 2.078E-09 :PDN012: 1 -3 0 -2.38706213E-04 5.852E-10 4.834E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693202 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE051: 51. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01213 *10**21 V / m**2 V20 TOT/SRF= 0.01050 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00606 0.00000 0.00000 -0.00606 0.00000 0.00000 0.00000 -0.00606 0.00000 0.00000 -0.00606 0.00000 0.00000 0.00000 0.01213 0.00000 0.00000 0.01213 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487601E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700885E-03 :DEN : DENSITY INTEGRAL = -1069.42598968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889666 -3.3885305 -3.3884896 -0.0716582 0.3746342 :EIG00006: 0.3746595 0.3786278 0.4694059 0.4694619 2.2955453 :EIG00011: 2.2955518 2.3128087 2.7811681 2.7811889 2.8219800 :EIG00016: 2.9711852 2.9712057 3.3893074 3.3893116 3.4122615 :EIG00021: 4.1923571 5.1679092 5.1679100 5.1797208 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 131 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079798 -3.2074917 -3.2074636 -0.0437236 0.5145885 :EIG00006: 0.5146034 0.5190661 0.6455860 0.6456277 2.3073253 :EIG00011: 2.3073309 2.3229201 2.8192393 2.8192596 2.8881975 :EIG00016: 3.0179269 3.0179468 3.4287019 3.4287042 3.4528151 :EIG00021: 4.2309307 5.2221824 5.2221826 5.2352736 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390101 -3.4064977 -3.3508624 -3.2276471 -3.1955088 -3.1702454 -0.0716576 -0.0437230 0.3729680 0.3752201 0.3792131 0.4687273 0.4695007 0.5137007 0.5155050 0.5198909 0.6456764 0.6458253 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170075 1.00000000 :BAN00007: 7 -0.074963 0.309301 1.00000000 :BAN00008: 8 -0.047051 0.337312 1.00000000 :BAN00009: 9 0.298398 0.385123 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377596 0.543640 0.99984461 :BAN00012: 12 0.415267 0.546696 0.99916609 :BAN00013: 13 0.459443 0.566677 0.95308855 :BAN00014: 14 0.471484 0.703260 0.80490121 :BAN00015: 15 0.478569 0.706676 0.23112667 :BAN00016: 16 0.517985 0.724586 0.01187287 :BAN00017: 17 0.566440 1.219348 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499809 0.00000000 :BAN00021: 21 1.200770 1.499553 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407990186 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004111 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107469 :SUM : SUM OF EIGENVALUES = -8.302396222 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60559 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60559 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170075 1.00000000 :BAN00007: 7 -0.074963 0.309301 1.00000000 :BAN00008: 8 -0.047051 0.337312 1.00000000 :BAN00009: 9 0.298398 0.385123 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377596 0.543640 0.99984461 :BAN00012: 12 0.415267 0.546696 0.99916609 :BAN00013: 13 0.459443 0.566677 0.95308855 :BAN00014: 14 0.471484 0.703260 0.80490121 :BAN00015: 15 0.478569 0.706676 0.23112667 :BAN00016: 16 0.517985 0.724586 0.01187287 :BAN00017: 17 0.566440 1.219348 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499809 0.00000000 :BAN00021: 21 1.200770 1.499553 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407990186 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008028 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892530 :SUM : SUM OF EIGENVALUES = -8.511056422 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39586 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067913820 Ry :2S 001: 2S -59.055452981 Ry :2PP001: 2P* -50.845553824 Ry :2P 001: 2P -49.931338612 Ry :3S 001: 3S -5.867711450 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067540887 Ry :2S 001: 2S -58.963521151 Ry :2PP001: 2P* -50.775890191 Ry :2P 001: 2P -49.859829572 Ry :3S 001: 3S -5.681569024 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211398 0.000000 15215.134890 15222.346288 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.407 0.000 -256.325 -302.732 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492927 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368371 TOT = 24.982304 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017699 :OTO001: CHARGE SPHERE 1 UP = 13.613932 DN = 11.368370 TOT = 24.982301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000027 DN = 0.0000008 TOT = 0.0000035 :DIS : CHARGE DISTANCE ( 0.000003 for atom 1 spin 1) 0.000007 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.221E-06 , 2.301E-04 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 1.947E-04 , 8.693E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 43 9.48E-02 3.93E-01 3.76E-01 2.04E+00 4.95E-01 1.01E+00 5.81E-03 1.00E+00 44 1.31E-01 6.85E-01 5.90E-01 2.03E+00 1.00E+00 1.06E+00 2.44E-03 1.00E+00 45 1.99E-01 4.44E-01 3.35E-01 3.36E+00 7.21E-01 1.55E+00 2.43E-03 1.00E+00 46 2.87E-01 1.17E+00 6.15E-01 2.71E+00 9.45E-01 3.46E-01 2.32E-04 1.00E+00 47 3.00E-01 1.57E-01 2.53E-01 4.21E+00 6.75E-01 7.87E-01 5.72E-04 7.98E-01 48 3.00E-01 1.70E+00 6.76E-01 2.13E+00 1.01E+00 1.15E+00 1.24E-04 1.00E+00 49 2.61E-01 2.66E+00 5.60E-01 2.00E+00 1.04E+00 2.13E+00 3.46E-04 1.00E+00 50 2.90E-01 3.37E-01 2.23E-01 3.90E+00 1.16E+00 5.14E-01 1.87E-04 7.80E-01 51 2.91E-01 -1.00E+00 3.09E-01 -1.00E+01 1.00E+00 5.00E-01 4.66E-05 7.02E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1215E+01 0.9182E+00 0.1751E+01 0.1383E+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : SLambda= 1.1651629 Max 1.1651629 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.652623E+00 0.000000E+00 7.964902E+00 4.161374E+00 8.861492E+00 0.000000E+00 2 2.680950E+00 0.000000E+00 2.572378E+00 2.416715E+00 6.208328E+00 0.000000E+00 3 9.681923E-01 0.000000E+00 9.688547E-01 9.676396E-01 2.129981E+00 0.000000E+00 4 3.036267E-01 0.000000E+00 2.664376E-01 3.711865E-01 7.394184E-01 0.000000E+00 5 3.921826E-02 0.000000E+00 3.213909E-02 6.428641E-02 1.105605E-01 0.000000E+00 6 6.663553E-03 0.000000E+00 2.218784E-03 1.295267E-02 2.383064E-02 0.000000E+00 7 7.770189E-04 0.000000E+00 1.355128E-03 4.821742E-03 2.033333E-03 0.000000E+00 8 2.177347E-03 0.000000E+00 3.712353E-04 1.023573E-03 7.941508E-03 0.000000E+00 :INFO : Singular value 8.998E+00 Weight 1.000E+00 Projection 8.970E-06 :INFO : Singular value 6.224E+00 Weight 1.000E+00 Projection 8.351E-06 :INFO : Singular value 2.122E+00 Weight 1.000E+00 Projection 3.058E-06 :INFO : Singular value 7.356E-01 Weight 1.000E+00 Projection 1.305E-06 :INFO : Singular value 1.105E-01 Weight 1.000E+00 Projection -1.208E-05 :INFO : Singular value 2.415E-02 Weight 9.997E-01 Projection 8.545E-06 :INFO : Singular value 7.783E-03 Weight 9.971E-01 Projection -3.397E-05 :INFO : Singular value 2.031E-03 Weight 9.597E-01 Projection -1.196E-04 :RANK : ACTIVE 7.96/8 = 99.46 % :DLIM : Beta Active 6.315E-01 :TRUST: Step 4.43E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 40.67 RED 0.36 PRED 0.31 NEXT 0.37 BETA 0.63 :DIRP : |MSR1|= 1.296E-05 |PRATT|= 2.439E-05 ANGLE= 3.9 DEGREES :DIRQ : |MSR1|= 4.642E-06 |PRATT|= 7.795E-06 ANGLE= 26.7 DEGREES :DIRT : |MSR1|= 1.377E-05 |PRATT|= 2.561E-05 ANGLE= 9.5 DEGREES :MIX : MSE1 REGULARIZATION: 4.16E-04 GREED: 0.3000 Newton 1.00 0.538 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017698 :CTO001: CHARGE SPHERE 1 UP = 13.613932 DN = 11.368370 TOT = 24.982302 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719736E-02 -2.889E-08 -5.209E-08 :PUP002: 0 -1 -1 3.67087157E-04 -9.518E-10 -2.548E-09 :PUP003: 1 -1 0 1.82127054E-04 -9.465E-10 -1.797E-09 :PUP004: 0 0 -2 -1.87472013E-03 2.846E-09 4.205E-09 :PUP005: 0 -2 0 -3.75090752E-03 4.839E-09 7.405E-09 :PUP006: 1 -1 -2 -3.46372802E-03 3.991E-09 6.396E-09 :PUP007: 1 -2 -1 -6.92804442E-03 7.893E-09 1.278E-08 :PUP008: 0 -2 -2 -7.14013623E-04 -4.169E-10 -5.700E-10 :PUP009: 2 -2 0 -3.57036607E-04 1.808E-10 1.850E-10 :PUP010: 0 -1 -3 2.62159889E-04 -9.610E-10 -1.731E-09 :PUP011: 0 -3 -1 2.62290415E-04 -1.198E-09 -1.992E-09 :PUP012: 1 -3 0 2.62219521E-04 -9.837E-10 -1.752E-09 :PDN001: 0 0 0 1.98451964E-02 -2.032E-08 -4.161E-08 :PDN002: 0 -1 -1 -3.35537551E-03 2.448E-09 6.852E-09 :PDN003: 1 -1 0 -1.67864468E-03 3.152E-09 6.647E-09 :PDN004: 0 0 -2 -1.63924466E-03 1.458E-09 2.051E-09 :PDN005: 0 -2 0 -3.27901953E-03 6.103E-09 8.976E-09 :PDN006: 1 -1 -2 -1.51118701E-03 3.512E-10 2.107E-10 :PDN007: 1 -2 -1 -3.02363113E-03 2.046E-09 2.926E-09 :PDN008: 0 -2 -2 -1.44762992E-04 4.347E-10 5.217E-10 :PDN009: 2 -2 0 -7.23400255E-05 -5.800E-10 -7.589E-10 :PDN010: 0 -1 -3 -2.38959509E-04 1.418E-10 2.765E-10 :PDN011: 0 -3 -1 -2.38682893E-04 5.378E-10 7.387E-10 :PDN012: 1 -3 0 -2.38706250E-04 -3.714E-11 -7.667E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693202 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE052: 52. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01213 *10**21 V / m**2 V20 TOT/SRF= 0.01050 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00606 0.00000 0.00000 -0.00606 0.00000 0.00000 0.00000 -0.00606 0.00000 0.00000 -0.00606 0.00000 0.00000 0.00000 0.01213 0.00000 0.00000 0.01213 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487598E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700882E-03 :DEN : DENSITY INTEGRAL = -1069.42598761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889668 -3.3885307 -3.3884899 -0.0716587 0.3746339 :EIG00006: 0.3746592 0.3786275 0.4694057 0.4694616 2.2955448 :EIG00011: 2.2955513 2.3128082 2.7811676 2.7811884 2.8219795 :EIG00016: 2.9711847 2.9712052 3.3893069 3.3893111 3.4122611 :EIG00021: 4.1923567 5.1679088 5.1679095 5.1797204 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079799 -3.2074918 -3.2074637 -0.0437242 0.5145882 :EIG00006: 0.5146032 0.5190659 0.6455858 0.6456274 2.3073248 :EIG00011: 2.3073304 2.3229196 2.8192387 2.8192591 2.8881970 :EIG00016: 3.0179264 3.0179463 3.4287014 3.4287037 3.4528146 :EIG00021: 4.2309302 5.2221820 5.2221822 5.2352731 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390103 -3.4064979 -3.3508627 -3.2276473 -3.1955090 -3.1702455 -0.0716581 -0.0437236 0.3729677 0.3752198 0.3792128 0.4687270 0.4695004 0.5137004 0.5155047 0.5198907 0.6456761 0.6458250 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170076 1.00000000 :BAN00007: 7 -0.074963 0.309301 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298398 0.385123 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984460 :BAN00012: 12 0.415267 0.546696 0.99916609 :BAN00013: 13 0.459442 0.566677 0.95308852 :BAN00014: 14 0.471484 0.703260 0.80490125 :BAN00015: 15 0.478569 0.706676 0.23112670 :BAN00016: 16 0.517985 0.724585 0.01187284 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407987416 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004118 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107469 :SUM : SUM OF EIGENVALUES = -8.302398540 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60559 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60559 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170076 1.00000000 :BAN00007: 7 -0.074963 0.309301 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298398 0.385123 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984460 :BAN00012: 12 0.415267 0.546696 0.99916609 :BAN00013: 13 0.459442 0.566677 0.95308852 :BAN00014: 14 0.471484 0.703260 0.80490125 :BAN00015: 15 0.478569 0.706676 0.23112670 :BAN00016: 16 0.517985 0.724585 0.01187284 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407987416 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008029 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892530 :SUM : SUM OF EIGENVALUES = -8.511057848 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39586 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067913473 Ry :2S 001: 2S -59.055452865 Ry :2PP001: 2P* -50.845553671 Ry :2P 001: 2P -49.931338462 Ry :3S 001: 3S -5.867711655 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067540541 Ry :2S 001: 2S -58.963520980 Ry :2PP001: 2P* -50.775889997 Ry :2P 001: 2P -49.859829380 Ry :3S 001: 3S -5.681569143 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211400 0.000000 15215.134882 15222.346282 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.407 0.000 -256.325 -302.732 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017698 :OTO001: CHARGE SPHERE 1 UP = 13.613932 DN = 11.368370 TOT = 24.982302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000008 DN = 0.0000003 TOT = 0.0000011 :DIS : CHARGE DISTANCE ( 0.000001 for atom 1 spin 1) 0.000002 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.836E-07 , 7.231E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 6.613E-05 , 2.952E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 44 1.31E-01 6.85E-01 5.90E-01 2.03E+00 1.00E+00 1.06E+00 2.44E-03 1.00E+00 45 1.99E-01 4.44E-01 3.35E-01 3.36E+00 7.21E-01 1.55E+00 2.43E-03 1.00E+00 46 2.87E-01 1.17E+00 6.15E-01 2.71E+00 9.45E-01 3.46E-01 2.32E-04 1.00E+00 47 3.00E-01 1.57E-01 2.53E-01 4.21E+00 6.75E-01 7.87E-01 5.72E-04 7.98E-01 48 3.00E-01 1.70E+00 6.76E-01 2.13E+00 1.01E+00 1.15E+00 1.24E-04 1.00E+00 49 2.61E-01 2.66E+00 5.60E-01 2.00E+00 1.04E+00 2.13E+00 3.46E-04 1.00E+00 50 2.90E-01 3.37E-01 2.23E-01 3.90E+00 1.16E+00 5.14E-01 1.87E-04 7.80E-01 51 2.91E-01 3.60E-01 3.09E-01 4.43E+00 1.17E+00 5.00E-01 4.66E-05 7.02E-01 52 3.00E-01 -1.00E+00 3.73E-01 -1.00E+01 1.00E+00 5.38E-01 1.38E-05 6.32E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1152E+01 0.8979E+00 0.1650E+01 0.1248E+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : SLambda= 1.1684924 Max 1.1684924 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.065367E+00 0.000000E+00 7.831886E+00 5.030226E+00 1.049526E+01 0.000000E+00 2 2.320859E+00 0.000000E+00 2.201659E+00 2.133307E+00 5.259162E+00 0.000000E+00 3 5.781385E-01 0.000000E+00 4.997622E-01 6.948147E-01 1.406614E+00 0.000000E+00 4 7.467047E-02 0.000000E+00 6.000570E-02 1.022844E-01 1.891126E-01 0.000000E+00 5 1.506990E-02 0.000000E+00 1.443778E-02 2.249719E-02 4.187180E-02 0.000000E+00 6 7.935576E-03 0.000000E+00 4.004569E-03 1.151479E-02 2.263867E-02 0.000000E+00 7 4.427846E-05 0.000000E+00 7.761185E-04 5.302165E-03 8.310887E-03 0.000000E+00 8 2.224991E-03 0.000000E+00 3.271018E-05 5.363499E-05 1.138047E-04 0.000000E+00 :INFO : Singular value 1.067E+01 Weight 1.000E+00 Projection 2.269E-06 :INFO : Singular value 5.253E+00 Weight 1.000E+00 Projection 1.774E-06 :INFO : Singular value 1.396E+00 Weight 1.000E+00 Projection 1.989E-07 :INFO : Singular value 1.889E-01 Weight 1.000E+00 Projection 4.109E-06 :INFO : Singular value 4.186E-02 Weight 9.999E-01 Projection 7.382E-06 :INFO : Singular value 2.301E-02 Weight 9.995E-01 Projection -1.149E-06 :INFO : Singular value 8.124E-03 Weight 9.962E-01 Projection -2.704E-06 :INFO : Singular value 1.138E-04 Weight 4.867E-02 Projection -3.282E-06 :RANK : ACTIVE 7.04/8 = 88.05 % :TRUST: Step 4.71E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 30.50 RED 0.32 PRED 0.37 NEXT 0.10 :DIRP : |MSR1|= 5.218E-06 |PRATT|= 5.749E-06 ANGLE= 3.5 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 5.872E-06 |PRATT|= 6.329E-06 ANGLE= 10.9 DEGREES :MIX : MSE1 REGULARIZATION: 5.03E-04 GREED: 0.3000 Newton 1.00 0.928 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493546 DN = 0.524150 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719579E-02 -1.572E-08 -1.670E-08 :PUP002: 0 -1 -1 3.67084988E-04 -2.170E-09 -2.936E-09 :PUP003: 1 -1 0 1.82125558E-04 -1.496E-09 -1.950E-09 :PUP004: 0 0 -2 -1.87471869E-03 1.443E-09 1.303E-09 :PUP005: 0 -2 0 -3.75090524E-03 2.280E-09 2.062E-09 :PUP006: 1 -1 -2 -3.46372603E-03 1.988E-09 2.041E-09 :PUP007: 1 -2 -1 -6.92804053E-03 3.889E-09 3.974E-09 :PUP008: 0 -2 -2 -7.14013938E-04 -3.143E-10 -1.919E-10 :PUP009: 2 -2 0 -3.57036492E-04 1.152E-10 1.313E-10 :PUP010: 0 -1 -3 2.62159416E-04 -4.728E-10 -4.738E-10 :PUP011: 0 -3 -1 2.62289780E-04 -6.354E-10 -6.098E-10 :PUP012: 1 -3 0 2.62219043E-04 -4.778E-10 -4.729E-10 :PDN001: 0 0 0 1.98451858E-02 -1.059E-08 -1.263E-08 :PDN002: 0 -1 -1 -3.35537468E-03 8.256E-10 1.096E-09 :PDN003: 1 -1 0 -1.67864282E-03 1.861E-09 1.907E-09 :PDN004: 0 0 -2 -1.63924420E-03 4.557E-10 3.548E-10 :PDN005: 0 -2 0 -3.27901641E-03 3.125E-09 2.703E-09 :PDN006: 1 -1 -2 -1.51118729E-03 -2.861E-10 -2.463E-10 :PDN007: 1 -2 -1 -3.02363053E-03 6.008E-10 6.875E-10 :PDN008: 0 -2 -2 -1.44762797E-04 1.945E-10 1.646E-10 :PDN009: 2 -2 0 -7.23403805E-05 -3.549E-10 -2.675E-10 :PDN010: 0 -1 -3 -2.38959444E-04 6.453E-11 1.088E-10 :PDN011: 0 -3 -1 -2.38682619E-04 2.745E-10 2.581E-10 :PDN012: 1 -3 0 -2.38706339E-04 -8.859E-11 -4.507E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693201 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE053: 53. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01214 *10**21 V / m**2 V20 TOT/SRF= 0.01051 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00607 0.00000 0.00000 -0.00607 0.00000 0.00000 0.00000 -0.00607 0.00000 0.00000 -0.00607 0.00000 0.00000 0.00000 0.01214 0.00000 0.00000 0.01214 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487596E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700881E-03 :DEN : DENSITY INTEGRAL = -1069.42598585 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 130 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889670 -3.3885309 -3.3884900 -0.0716590 0.3746338 :EIG00006: 0.3746590 0.3786274 0.4694055 0.4694615 2.2955445 :EIG00011: 2.2955510 2.3128079 2.7811674 2.7811882 2.8219793 :EIG00016: 2.9711845 2.9712050 3.3893067 3.3893109 3.4122608 :EIG00021: 4.1923565 5.1679086 5.1679093 5.1797202 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079800 -3.2074919 -3.2074638 -0.0437245 0.5145881 :EIG00006: 0.5146030 0.5190657 0.6455857 0.6456272 2.3073245 :EIG00011: 2.3073301 2.3229193 2.8192384 2.8192588 2.8881967 :EIG00016: 3.0179261 3.0179460 3.4287012 3.4287035 3.4528144 :EIG00021: 4.2309300 5.2221817 5.2221819 5.2352729 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390105 -3.4064980 -3.3508628 -3.2276474 -3.1955091 -3.1702456 -0.0716584 -0.0437239 0.3729676 0.3752196 0.3792126 0.4687269 0.4695003 0.5137003 0.5155046 0.5198905 0.6456760 0.6458249 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170076 1.00000000 :BAN00007: 7 -0.074964 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984460 :BAN00012: 12 0.415267 0.546696 0.99916609 :BAN00013: 13 0.459442 0.566677 0.95308851 :BAN00014: 14 0.471484 0.703260 0.80490127 :BAN00015: 15 0.478568 0.706675 0.23112670 :BAN00016: 16 0.517985 0.724585 0.01187283 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641707 1.233177 0.00000000 :BAN00019: 19 1.058485 1.498929 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407985760 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004122 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107469 :SUM : SUM OF EIGENVALUES = -8.302399912 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60559 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60559 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170076 1.00000000 :BAN00007: 7 -0.074964 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984460 :BAN00012: 12 0.415267 0.546696 0.99916609 :BAN00013: 13 0.459442 0.566677 0.95308851 :BAN00014: 14 0.471484 0.703260 0.80490127 :BAN00015: 15 0.478568 0.706675 0.23112670 :BAN00016: 16 0.517985 0.724585 0.01187283 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641707 1.233177 0.00000000 :BAN00019: 19 1.058485 1.498929 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407985760 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008026 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892530 :SUM : SUM OF EIGENVALUES = -8.511058743 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39587 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067913322 Ry :2S 001: 2S -59.055452838 Ry :2PP001: 2P* -50.845553625 Ry :2P 001: 2P -49.931338418 Ry :3S 001: 3S -5.867711787 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067540387 Ry :2S 001: 2S -58.963520926 Ry :2PP001: 2P* -50.775889929 Ry :2P 001: 2P -49.859829314 Ry :3S 001: 3S -5.681569238 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211401 0.000000 15215.134878 15222.346278 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.407 0.000 -256.325 -302.732 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493546 DN = 0.524150 TOT = 1.017697 :OTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000001 DN = 0.0000000 TOT = 0.0000001 :DIS : CHARGE DISTANCE ( 0.000000 for atom 1 spin 1) 0.000000 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52131 RMS 5.653E-08 , 1.066E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 9.600E-06 , 4.285E-07 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 45 1.99E-01 4.44E-01 3.35E-01 3.36E+00 7.21E-01 1.55E+00 2.43E-03 1.00E+00 46 2.87E-01 1.17E+00 6.15E-01 2.71E+00 9.45E-01 3.46E-01 2.32E-04 1.00E+00 47 3.00E-01 1.57E-01 2.53E-01 4.21E+00 6.75E-01 7.87E-01 5.72E-04 7.98E-01 48 3.00E-01 1.70E+00 6.76E-01 2.13E+00 1.01E+00 1.15E+00 1.24E-04 1.00E+00 49 2.61E-01 2.66E+00 5.60E-01 2.00E+00 1.04E+00 2.13E+00 3.46E-04 1.00E+00 50 2.90E-01 3.37E-01 2.23E-01 3.90E+00 1.16E+00 5.14E-01 1.87E-04 7.80E-01 51 2.91E-01 3.60E-01 3.09E-01 4.43E+00 1.17E+00 5.00E-01 4.66E-05 7.02E-01 52 3.00E-01 3.18E-01 3.73E-01 4.71E+00 1.17E+00 5.38E-01 1.38E-05 6.32E-01 53 3.00E-01 -1.00E+00 9.61E-02 -1.00E+01 1.00E+00 9.28E-01 5.87E-06 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1133E+01 0.8840E+00 0.1632E+01 0.1201E+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : SLambda= 1.2000000 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.644381E+00 0.000000E+00 8.316617E+00 5.770190E+00 1.215112E+01 0.000000E+00 2 1.938734E+00 0.000000E+00 1.692024E+00 1.938564E+00 4.647638E+00 0.000000E+00 3 2.250088E-01 0.000000E+00 2.199000E-01 2.289764E-01 5.068549E-01 0.000000E+00 4 3.278975E-02 0.000000E+00 3.112455E-02 4.222769E-02 8.285116E-02 0.000000E+00 5 1.034732E-02 0.000000E+00 9.091045E-03 1.240047E-02 2.561786E-02 0.000000E+00 6 2.648565E-03 0.000000E+00 9.218841E-04 6.877513E-03 9.819052E-03 0.000000E+00 7 1.730563E-05 0.000000E+00 3.976228E-04 7.286661E-04 7.053046E-05 0.000000E+00 8 5.306027E-04 0.000000E+00 7.229658E-06 3.613249E-05 1.372350E-03 0.000000E+00 :INFO : Singular value 1.238E+01 Weight 1.000E+00 Projection -2.120E-07 :INFO : Singular value 4.602E+00 Weight 1.000E+00 Projection -1.754E-07 :INFO : Singular value 5.050E-01 Weight 1.000E+00 Projection 2.310E-07 :INFO : Singular value 8.288E-02 Weight 1.000E+00 Projection 4.431E-07 :INFO : Singular value 2.608E-02 Weight 9.995E-01 Projection -9.834E-08 :INFO : Singular value 9.599E-03 Weight 9.964E-01 Projection -6.262E-07 :INFO : Singular value 1.372E-03 Weight 8.497E-01 Projection -9.283E-06 :INFO : Singular value 7.050E-05 Weight 1.471E-02 Projection -3.261E-07 :RANK : ACTIVE 6.86/8 = 85.75 % :TRUST: Step 1.45E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 22.88 RED 0.15 PRED 0.10 NEXT 0.36 :DIRP : |MSR1|= 2.199E-07 |PRATT|= 6.355E-07 ANGLE= 15.2 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 3.200E-07 |PRATT|= 7.426E-07 ANGLE= 27.0 DEGREES :MIX : MSE1 REGULARIZATION: 5.77E-04 GREED: 0.3000 Newton 1.00 0.431 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493546 DN = 0.524151 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719584E-02 4.928E-10 2.012E-09 :PUP002: 0 -1 -1 3.67084249E-04 -7.382E-10 -1.278E-09 :PUP003: 1 -1 0 1.82124971E-04 -5.868E-10 -1.009E-09 :PUP004: 0 0 -2 -1.87471873E-03 -4.552E-11 -1.209E-10 :PUP005: 0 -2 0 -3.75090545E-03 -2.138E-10 -4.279E-10 :PUP006: 1 -1 -2 -3.46372608E-03 -5.238E-11 -1.089E-10 :PUP007: 1 -2 -1 -6.92804072E-03 -1.902E-10 -3.584E-10 :PUP008: 0 -2 -2 -7.14013919E-04 1.882E-11 8.581E-11 :PUP009: 2 -2 0 -3.57036448E-04 4.397E-11 8.952E-11 :PUP010: 0 -1 -3 2.62159479E-04 6.290E-11 1.465E-10 :PUP011: 0 -3 -1 2.62289814E-04 3.437E-11 1.035E-10 :PUP012: 1 -3 0 2.62219110E-04 6.684E-11 1.523E-10 :PDN001: 0 0 0 1.98451866E-02 8.128E-10 2.187E-09 :PDN002: 0 -1 -1 -3.35537527E-03 -5.874E-10 -1.166E-09 :PDN003: 1 -1 0 -1.67864304E-03 -2.220E-10 -5.661E-10 :PDN004: 0 0 -2 -1.63924438E-03 -1.785E-10 -2.657E-10 :PDN005: 0 -2 0 -3.27901665E-03 -2.426E-10 -4.832E-10 :PDN006: 1 -1 -2 -1.51118738E-03 -8.629E-11 -5.884E-11 :PDN007: 1 -2 -1 -3.02363060E-03 -6.342E-11 -7.564E-11 :PDN008: 0 -2 -2 -1.44762784E-04 1.334E-11 2.941E-11 :PDN009: 2 -2 0 -7.23403745E-05 5.956E-12 1.570E-11 :PDN010: 0 -1 -3 -2.38959452E-04 -7.097E-12 2.299E-11 :PDN011: 0 -3 -1 -2.38682631E-04 -1.175E-11 2.068E-11 :PDN012: 1 -3 0 -2.38706355E-04 -1.609E-11 2.835E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693202 :LABEL1: Calculations in /home/jaro/wdat17/FeMD001/Fe30M001 :LABEL2: on ohre at Thu Nov 16 13:05:05 CET 2017 :LABEL3: using WIEN2k_17.1 (Release 30/6/2017) in /home/jaro/wien2k/src_ver17_01 :LABEL4: using the command: runsp_lapw -p -cc 0.00001 -ec 0.000001 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE054: 54. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01214 *10**21 V / m**2 V20 TOT/SRF= 0.01051 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00607 0.00000 0.00000 -0.00607 0.00000 0.00000 0.00000 -0.00607 0.00000 0.00000 -0.00607 0.00000 0.00000 0.00000 0.01214 0.00000 0.00000 0.01214 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487596E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700881E-03 :DEN : DENSITY INTEGRAL = -1069.42598615 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889670 -3.3885308 -3.3884900 -0.0716589 0.3746338 :EIG00006: 0.3746590 0.3786274 0.4694055 0.4694615 2.2955445 :EIG00011: 2.2955510 2.3128080 2.7811674 2.7811882 2.8219793 :EIG00016: 2.9711845 2.9712050 3.3893067 3.3893109 3.4122609 :EIG00021: 4.1923565 5.1679086 5.1679093 5.1797202 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079800 -3.2074919 -3.2074638 -0.0437245 0.5145881 :EIG00006: 0.5146030 0.5190657 0.6455857 0.6456273 2.3073245 :EIG00011: 2.3073301 2.3229193 2.8192384 2.8192588 2.8881967 :EIG00016: 3.0179261 3.0179460 3.4287012 3.4287035 3.4528144 :EIG00021: 4.2309300 5.2221817 5.2221819 5.2352729 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416022 -3.388555 1.00000000 :BAN00002: 2 -3.408744 -3.388491 1.00000000 :BAN00003: 3 -3.408435 -3.388287 1.00000000 :BAN00004: 4 -0.074964 0.310082 1.00000000 :BAN00005: 5 0.201904 0.386193 1.00000000 :BAN00006: 6 0.298683 0.545764 0.99970049 :BAN00007: 7 0.375990 0.545977 0.99915067 :BAN00008: 8 0.415317 0.566648 0.87675953 :BAN00009: 9 0.466470 1.224873 0.23081964 :BAN00010: 10 1.024997 2.300605 0.00000000 :BAN00011: 11 1.158778 2.311137 0.00000000 :BAN00012: 12 1.285222 2.367049 0.00000000 :BAN00013: 13 1.742917 3.318715 0.00000000 :BAN00014: 14 2.005638 3.318715 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405811202 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6135 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1994 0.0160 1.0626 2.1251 0.0000 0.8828 0.8114 0.8827 1.6226 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3161 4.1990 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004873 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106432 :SUM : SUM OF EIGENVALUES = -8.302408379 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55251 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73616 in Band of energy 0.60561 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60561 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237812 -3.207525 1.00000000 :BAN00002: 2 -3.229665 -3.207464 1.00000000 :BAN00003: 3 -3.229269 -3.207280 1.00000000 :BAN00004: 4 -0.047052 0.417427 1.00000000 :BAN00005: 5 0.324046 0.522707 1.00000000 :BAN00006: 6 0.415975 0.705225 0.88155409 :BAN00007: 7 0.516215 0.705465 0.01201558 :BAN00008: 8 0.566229 0.728467 0.00000000 :BAN00009: 9 0.640693 1.262619 0.00000000 :BAN00010: 10 1.112220 2.311314 0.00000000 :BAN00011: 11 1.236066 2.323716 0.00000000 :BAN00012: 12 1.338022 2.389541 0.00000000 Energy to separate low and high energystates: -0.09705 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405811202 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3697 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2178 1.9260 0.0116 1.0726 2.1451 0.0000 0.2780 0.4568 0.2779 0.9136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2202 0.0005 -3.2206 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2265 0.3856 1.9256 0.4305 0.0113 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = -0.005355 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893568 :SUM : SUM OF EIGENVALUES = -8.509890803 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32407 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39713 in Band of energy 0.32407 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32407 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067913300 Ry :2S 001: 2S -59.055452824 Ry :2PP001: 2P* -50.845553610 Ry :2P 001: 2P -49.931338403 Ry :3S 001: 3S -5.867711780 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067540364 Ry :2S 001: 2S -58.963520911 Ry :2PP001: 2P* -50.775889913 Ry :2P 001: 2P -49.859829298 Ry :3S 001: 3S -5.681569232 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211073 0.000000 15215.134878 15222.345950 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.074 0.000 -256.325 -303.399 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492904 DN = 0.523657 TOT = 1.016560 :NTO001: CHARGE SPHERE 1 UP = 13.612917 DN = 11.369246 TOT = 24.982164 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493546 DN = 0.524151 TOT = 1.017697 :OTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011539 DN = 0.0007813 TOT = 0.0019352 :DIS : CHARGE DISTANCE ( 0.001154 for atom 1 spin 1) 0.003870 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :INFO : Forcing a restart :PLANE: INTERSTITIAL TOTAL 0.52131 RMS 1.449E-04 , 2.731E-02 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 1.978E-01 , 8.830E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 :INFO : Note, Pratt in use :DIRM : MEMORY 0/ 8 RESCALE 1.00 :MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.1500 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493543 DN = 0.524175 TOT = 1.017718 :CTO001: CHARGE SPHERE 1 UP = 13.613780 DN = 11.368502 TOT = 24.982282 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03063 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24528 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21465 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10714694E-02 -4.890E-07 -3.260E-06 :PUP002: 0 -1 -1 3.66409702E-04 -6.745E-07 -4.497E-06 :PUP003: 1 -1 0 1.81749814E-04 -3.752E-07 -2.501E-06 :PUP004: 0 0 -2 -1.87469020E-03 2.854E-08 1.902E-07 :PUP005: 0 -2 0 -3.75078043E-03 1.250E-07 8.335E-07 :PUP006: 1 -1 -2 -3.46352148E-03 2.046E-07 1.364E-06 :PUP007: 1 -2 -1 -6.92768479E-03 3.559E-07 2.373E-06 :PUP008: 0 -2 -2 -7.13783941E-04 2.300E-07 1.533E-06 :PUP009: 2 -2 0 -3.56942922E-04 9.353E-08 6.235E-07 :PUP010: 0 -1 -3 2.62319284E-04 1.598E-07 1.065E-06 :PUP011: 0 -3 -1 2.62449291E-04 1.595E-07 1.063E-06 :PUP012: 1 -3 0 2.62378285E-04 1.592E-07 1.061E-06 :PDN001: 0 0 0 1.98460367E-02 8.500E-07 5.667E-06 :PDN002: 0 -1 -1 -3.35594613E-03 -5.709E-07 -3.806E-06 :PDN003: 1 -1 0 -1.67868751E-03 -4.447E-08 -2.965E-07 :PDN004: 0 0 -2 -1.63971349E-03 -4.691E-07 -3.127E-06 :PDN005: 0 -2 0 -3.27975493E-03 -7.383E-07 -4.922E-06 :PDN006: 1 -1 -2 -1.51096292E-03 2.245E-07 1.496E-06 :PDN007: 1 -2 -1 -3.02306723E-03 5.634E-07 3.756E-06 :PDN008: 0 -2 -2 -1.44555630E-04 2.072E-07 1.381E-06 :PDN009: 2 -2 0 -7.22501464E-05 9.023E-08 6.015E-07 :PDN010: 0 -1 -3 -2.39133188E-04 -1.737E-07 -1.158E-06 :PDN011: 0 -3 -1 -2.38892996E-04 -2.104E-07 -1.402E-06 :PDN012: 1 -3 0 -2.38914496E-04 -2.081E-07 -1.388E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577267 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE055: 55. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01025 *10**21 V / m**2 V20 TOT/SRF= 0.00887 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00512 0.00000 0.00000 -0.00512 0.00000 0.00000 0.00000 -0.00512 0.00000 0.00000 -0.00512 0.00000 0.00000 0.00000 0.01025 0.00000 0.00000 0.01025 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488032E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2702007E-03 :DEN : DENSITY INTEGRAL = -1069.42489141 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889953 -3.3885569 -3.3885226 -0.0716548 0.3746186 :EIG00006: 0.3746395 0.3786099 0.4693813 0.4694279 2.2955532 :EIG00011: 2.2955588 2.3128167 2.7811728 2.7811901 2.8219824 :EIG00016: 2.9711899 2.9712069 3.3893084 3.3893118 3.4122626 :EIG00021: 4.1923715 5.1679343 5.1679349 5.1797464 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 123 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080273 -3.2075377 -3.2075134 -0.0437311 0.5145489 :EIG00006: 0.5145616 0.5190252 0.6455535 0.6455900 2.3073221 :EIG00011: 2.3073273 2.3229173 2.8192344 2.8192530 2.8881881 :EIG00016: 3.0179206 3.0179387 3.4286855 3.4286873 3.4527995 :EIG00021: 4.2309321 5.2221931 5.2221932 5.2352848 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416049 -3.388577 1.00000000 :BAN00002: 2 -3.408776 -3.388524 1.00000000 :BAN00003: 3 -3.408467 -3.388319 1.00000000 :BAN00004: 4 -0.074960 0.310071 1.00000000 :BAN00005: 5 0.201882 0.386178 1.00000000 :BAN00006: 6 0.298677 0.545745 0.99970016 :BAN00007: 7 0.375975 0.545958 0.99914991 :BAN00008: 8 0.415293 0.566625 0.87673151 :BAN00009: 9 0.466438 1.224877 0.23081060 :BAN00010: 10 1.024988 2.300612 0.00000000 :BAN00011: 11 1.158772 2.311145 0.00000000 :BAN00012: 12 1.285224 2.367057 0.00000000 :BAN00013: 13 1.742910 3.318725 0.00000000 :BAN00014: 14 2.005639 3.318725 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405565769 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6133 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1993 0.0160 1.0626 2.1250 0.0000 0.8828 0.8114 0.8827 1.6225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3161 4.1990 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = 0.005786 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106393 :SUM : SUM OF EIGENVALUES = -8.302605209 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55249 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73614 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237857 -3.207574 1.00000000 :BAN00002: 2 -3.229714 -3.207514 1.00000000 :BAN00003: 3 -3.229318 -3.207329 1.00000000 :BAN00004: 4 -0.047059 0.417398 1.00000000 :BAN00005: 5 0.324025 0.522669 1.00000000 :BAN00006: 6 0.415943 0.705179 0.88157009 :BAN00007: 7 0.516176 0.705419 0.01202919 :BAN00008: 8 0.566199 0.728418 0.00000000 :BAN00009: 9 0.640655 1.262609 0.00000000 :BAN00010: 10 1.112194 2.311311 0.00000000 :BAN00011: 11 1.236042 2.323713 0.00000000 :BAN00012: 12 1.338010 2.389536 0.00000000 Energy to separate low and high energystates: -0.09706 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405565769 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3697 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9261 0.0116 1.0726 2.1451 0.0000 0.2780 0.4568 0.2779 0.9136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2202 0.0005 -3.2206 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2265 0.3856 1.9256 0.4305 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.004724 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893601 :SUM : SUM OF EIGENVALUES = -8.510092112 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32405 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39698 in Band of energy 0.32405 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32405 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067967258 Ry :2S 001: 2S -59.055512911 Ry :2PP001: 2P* -50.845613911 Ry :2P 001: 2P -49.931398673 Ry :3S 001: 3S -5.867742445 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067594780 Ry :2S 001: 2S -58.963590245 Ry :2PP001: 2P* -50.775957382 Ry :2P 001: 2P -49.859896912 Ry :3S 001: 3S -5.681618899 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210925 0.000000 15215.135297 15222.346222 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.080 0.000 -256.296 -303.376 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492881 DN = 0.523634 TOT = 1.016515 :NTO001: CHARGE SPHERE 1 UP = 13.612902 DN = 11.369299 TOT = 24.982201 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493543 DN = 0.524175 TOT = 1.017718 :OTO001: CHARGE SPHERE 1 UP = 13.613780 DN = 11.368502 TOT = 24.982282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0009314 DN = 0.0007725 TOT = 0.0017040 :DIS : CHARGE DISTANCE ( 0.000931 for atom 1 spin 1) 0.003408 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.219E-04 , 2.298E-02 % :CHARG: CLM CHARGE /ATOM 89.67429 RMS 1.736E-01 , 7.747E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 :DIRM : MEMORY 1/ 8 RESCALE 113.58 :MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.2000 Expand 1.33 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493536 DN = 0.524224 TOT = 1.017760 :CTO001: CHARGE SPHERE 1 UP = 13.613476 DN = 11.368765 TOT = 24.982240 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03069 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24471 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21402 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10704914E-02 -9.780E-07 -3.382E-06 :PUP002: 0 -1 -1 3.65060608E-04 -1.349E-06 -3.444E-06 :PUP003: 1 -1 0 1.80999500E-04 -7.503E-07 -1.998E-06 :PUP004: 0 0 -2 -1.87463313E-03 5.707E-08 2.257E-07 :PUP005: 0 -2 0 -3.75053038E-03 2.501E-07 7.750E-07 :PUP006: 1 -1 -2 -3.46311228E-03 4.092E-07 1.194E-06 :PUP007: 1 -2 -1 -6.92697293E-03 7.119E-07 2.051E-06 :PUP008: 0 -2 -2 -7.13323986E-04 4.600E-07 1.281E-06 :PUP009: 2 -2 0 -3.56755870E-04 1.871E-07 5.376E-07 :PUP010: 0 -1 -3 2.62638893E-04 3.196E-07 9.092E-07 :PUP011: 0 -3 -1 2.62768244E-04 3.190E-07 8.943E-07 :PUP012: 1 -3 0 2.62696637E-04 3.184E-07 9.078E-07 :PDN001: 0 0 0 1.98477367E-02 1.700E-06 4.344E-06 :PDN002: 0 -1 -1 -3.35708784E-03 -1.142E-06 -2.680E-06 :PDN003: 1 -1 0 -1.67877645E-03 -8.894E-08 -5.669E-08 :PDN004: 0 0 -2 -1.64065172E-03 -9.382E-07 -2.699E-06 :PDN005: 0 -2 0 -3.28123150E-03 -1.477E-06 -4.335E-06 :PDN006: 1 -1 -2 -1.51051401E-03 4.489E-07 1.263E-06 :PDN007: 1 -2 -1 -3.02194050E-03 1.127E-06 3.154E-06 :PDN008: 0 -2 -2 -1.44141322E-04 4.143E-07 1.182E-06 :PDN009: 2 -2 0 -7.20696903E-05 1.805E-07 5.312E-07 :PDN010: 0 -1 -3 -2.39480660E-04 -3.475E-07 -1.023E-06 :PDN011: 0 -3 -1 -2.39313727E-04 -4.207E-07 -1.232E-06 :PDN012: 1 -3 0 -2.39330777E-04 -4.163E-07 -1.209E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577773 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE056: 56. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00646 *10**21 V / m**2 V20 TOT/SRF= 0.00560 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00323 0.00000 0.00000 -0.00323 0.00000 0.00000 0.00000 -0.00323 0.00000 0.00000 -0.00323 0.00000 0.00000 0.00000 0.00646 0.00000 0.00000 0.00646 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488903E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2704259E-03 :DEN : DENSITY INTEGRAL = -1069.42270194 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44521 -0.44521 :VZERO:v0,v0c,v0x -0.98929 -0.22259 -0.76670 v5,v5c,v5x -0.98929 -0.22259 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44521 -0.74427 v5,v5c,v5x -1.18947 -0.44521 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4101 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3807 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3890522 -3.3886085 -3.3885877 -0.0716464 0.3745881 :EIG00006: 0.3746005 0.3785749 0.4693328 0.4693607 2.2955685 :EIG00011: 2.2955722 2.3128320 2.7811788 2.7811890 2.8219794 :EIG00016: 2.9711950 2.9712050 3.3893109 3.3893128 3.4122644 :EIG00021: 4.1923798 5.1679446 5.1679448 5.1797563 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 131 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081220 -3.2076290 -3.2076125 -0.0437442 0.5144705 :EIG00006: 0.5144786 0.5189442 0.6454892 0.6455155 2.3073155 :EIG00011: 2.3073198 2.3229112 2.8192227 2.8192377 2.8881617 :EIG00016: 3.0179027 3.0179171 3.4286533 3.4286540 3.4527680 :EIG00021: 4.2309157 5.2221756 5.2221757 5.2352670 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416102 -3.388642 1.00000000 :BAN00002: 2 -3.408840 -3.388589 1.00000000 :BAN00003: 3 -3.408531 -3.388384 1.00000000 :BAN00004: 4 -0.074951 0.310050 1.00000000 :BAN00005: 5 0.201840 0.386149 1.00000000 :BAN00006: 6 0.298665 0.545706 0.99969969 :BAN00007: 7 0.375944 0.545919 0.99914889 :BAN00008: 8 0.415245 0.566577 0.87669461 :BAN00009: 9 0.466372 1.224883 0.23079756 :BAN00010: 10 1.024971 2.300625 0.00000000 :BAN00011: 11 1.158760 2.311160 0.00000000 :BAN00012: 12 1.285226 2.367072 0.00000000 :BAN00013: 13 1.742896 3.318741 0.00000000 :BAN00014: 14 2.005636 3.318741 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405097011 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6133 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1994 0.0160 1.0626 2.1250 0.0000 0.8829 0.8114 0.8827 1.6225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4007 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1953 0.3161 4.1990 0.3938 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = 0.007611 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106341 :SUM : SUM OF EIGENVALUES = -8.302985333 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55245 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73608 in Band of energy 0.60556 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60556 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237949 -3.207674 1.00000000 :BAN00002: 2 -3.229811 -3.207613 1.00000000 :BAN00003: 3 -3.229416 -3.207428 1.00000000 :BAN00004: 4 -0.047072 0.417341 1.00000000 :BAN00005: 5 0.323982 0.522593 1.00000000 :BAN00006: 6 0.415878 0.705088 0.88160790 :BAN00007: 7 0.516098 0.705328 0.01205833 :BAN00008: 8 0.566138 0.728321 0.00000000 :BAN00009: 9 0.640581 1.262589 0.00000000 :BAN00010: 10 1.112143 2.311304 0.00000000 :BAN00011: 11 1.235994 2.323706 0.00000000 :BAN00012: 12 1.337986 2.389522 0.00000000 Energy to separate low and high energystates: -0.09707 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405097011 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3699 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2176 1.9262 0.0116 1.0726 2.1451 0.0000 0.2780 0.4569 0.2778 0.9136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2207 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9257 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003462 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893667 :SUM : SUM OF EIGENVALUES = -8.510490497 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.068075174 Ry :2S 001: 2S -59.055633083 Ry :2PP001: 2P* -50.845734514 Ry :2P 001: 2P -49.931519214 Ry :3S 001: 3S -5.867803776 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067703610 Ry :2S 001: 2S -58.963728911 Ry :2PP001: 2P* -50.776092320 Ry :2P 001: 2P -49.860032139 Ry :3S 001: 3S -5.681718233 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210605 0.000000 15215.136136 15222.346741 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.091 0.000 -256.240 -303.331 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492836 DN = 0.523589 TOT = 1.016425 :NTO001: CHARGE SPHERE 1 UP = 13.612896 DN = 11.369411 TOT = 24.982306 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493536 DN = 0.524224 TOT = 1.017760 :OTO001: CHARGE SPHERE 1 UP = 13.613476 DN = 11.368765 TOT = 24.982240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0004713 DN = 0.0007697 TOT = 0.0012410 :DIS : CHARGE DISTANCE ( 0.000770 for atom 1 spin 2) 0.002482 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52133 RMS 9.160E-05 , 1.726E-02 % :CHARG: CLM CHARGE /ATOM 89.67427 RMS 1.258E-01 , 5.616E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.59E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 2.00E-01 1.94E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.8068E+00 0.5263E+00 0.1053E+01 0.8070E+00 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : SLambda= 0.5916398 Max 0.5916398 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.303567E+00 0.000000E+00 1.301776E+00 1.998678E+00 2.769693E+00 0.000000E+00 2 -6.888912E-11 0.000000E+00 0.000000E+00 1.322475E-03 1.548607E-03 0.000000E+00 :INFO : Singular value 2.770E+00 Weight 1.000E+00 Projection 3.039E-03 :INFO : Singular value 1.549E-03 Weight 9.836E-01 Projection 1.622E-01 :RANK : ACTIVE 1.98/2 = 99.18 % :TRUST: Step 1.61E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 2/8 RESCALE 113.02 RED 0.74 PRED 1.00 NEXT 0.42 :DIRP : |MSR1|= 5.006E-03 |PRATT|= 5.086E-03 ANGLE= 39.1 DEGREES :DIRQ : |MSR1|= 5.274E-03 |PRATT|= 5.036E-03 ANGLE= 5.5 DEGREES :DIRT : |MSR1|= 7.272E-03 |PRATT|= 7.157E-03 ANGLE= 27.4 DEGREES :MIX : MSD1 REGULARIZATION: 2.00E-04 GREED: 0.2505 Newton 1.00 1.016 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493511 DN = 0.524316 TOT = 1.017827 :CTO001: CHARGE SPHERE 1 UP = 13.612791 DN = 11.369382 TOT = 24.982173 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03080 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24341 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21260 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10684151E-02 -2.076E-06 -4.262E-06 :PUP002: 0 -1 -1 3.62995994E-04 -2.065E-06 -1.332E-06 :PUP003: 1 -1 0 1.79702391E-04 -1.297E-06 -9.895E-07 :PUP004: 0 0 -2 -1.87448412E-03 1.490E-07 3.481E-07 :PUP005: 0 -2 0 -3.75006765E-03 4.627E-07 7.615E-07 :PUP006: 1 -1 -2 -3.46238246E-03 7.298E-07 9.568E-07 :PUP007: 1 -2 -1 -6.92579317E-03 1.180E-06 1.613E-06 :PUP008: 0 -2 -2 -7.12453158E-04 8.708E-07 7.928E-07 :PUP009: 2 -2 0 -3.56373775E-04 3.821E-07 3.732E-07 :PUP010: 0 -1 -3 2.63321769E-04 6.829E-07 5.798E-07 :PUP011: 0 -3 -1 2.63425882E-04 6.576E-07 5.396E-07 :PUP012: 1 -3 0 2.63380748E-04 6.841E-07 5.840E-07 :PDN001: 0 0 0 1.98512928E-02 3.556E-06 1.097E-06 :PDN002: 0 -1 -1 -3.35856620E-03 -1.478E-06 -3.294E-07 :PDN003: 1 -1 0 -1.67868469E-03 9.175E-08 4.728E-07 :PDN004: 0 0 -2 -1.64270497E-03 -2.053E-06 -1.796E-06 :PDN005: 0 -2 0 -3.28465032E-03 -3.419E-06 -3.067E-06 :PDN006: 1 -1 -2 -1.50969755E-03 8.165E-07 8.452E-07 :PDN007: 1 -2 -1 -3.01987983E-03 2.061E-06 2.049E-06 :PDN008: 0 -2 -2 -1.43298120E-04 8.432E-07 7.920E-07 :PDN009: 2 -2 0 -7.16737754E-05 3.959E-07 3.944E-07 :PDN010: 0 -1 -3 -2.40266266E-04 -7.856E-07 -7.469E-07 :PDN011: 0 -3 -1 -2.40249613E-04 -9.359E-07 -8.837E-07 :PDN012: 1 -3 0 -2.40239378E-04 -9.086E-07 -8.452E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577010 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE057: 57. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53743E+00 :EFG001: EFG = 0.00156 *10**21 V / m**2 V20 TOT/SRF= 0.00135 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00078 0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00156 0.00000 0.00000 0.00156 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491094E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2709628E-03 :DEN : DENSITY INTEGRAL = -1069.42380095 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44523 -0.44523 :VZERO:v0,v0c,v0x -0.98930 -0.22261 -0.76668 v5,v5c,v5x -0.98930 -0.22261 -0.76668 :VZERY:v0,v0c,v0x -1.18948 -0.44523 -0.74425 v5,v5c,v5x -1.18948 -0.44523 -0.74425 :VZERX:v0,v0c,v0x -0.78911 0.00000 -0.78911 v5,v5c,v5x -0.78911 0.00000 -0.78911 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3405 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3405 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3405 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889918 -3.3885395 -3.3885374 -0.0716026 0.3746637 :EIG00006: 0.3746652 0.3786451 0.4693773 0.4693800 2.2956131 :EIG00011: 2.2956135 2.3128751 2.7812246 2.7812260 2.8220279 :EIG00016: 2.9712418 2.9712434 3.3893659 3.3893665 3.4123180 :EIG00021: 4.1924301 5.1680013 5.1680015 5.1798133 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3405 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3405 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3405 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081496 -3.2076519 -3.2076457 -0.0437477 0.5144331 :EIG00006: 0.5144356 0.5189039 0.6454940 0.6455066 2.3073133 :EIG00011: 2.3073164 2.3229084 2.8192296 2.8192398 2.8881579 :EIG00016: 3.0179061 3.0179157 3.4286386 3.4286390 3.4527545 :EIG00021: 4.2309108 5.2221705 5.2221709 5.2352621 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416038 -3.388590 1.00000000 :BAN00002: 2 -3.408790 -3.388539 1.00000000 :BAN00003: 3 -3.408483 -3.388335 1.00000000 :BAN00004: 4 -0.074908 0.310117 1.00000000 :BAN00005: 5 0.201872 0.386225 1.00000000 :BAN00006: 6 0.298721 0.545788 0.99969692 :BAN00007: 7 0.376019 0.545999 0.99914224 :BAN00008: 8 0.415283 0.566649 0.87646618 :BAN00009: 9 0.466395 1.224932 0.23076856 :BAN00010: 10 1.025019 2.300665 0.00000000 :BAN00011: 11 1.158812 2.311205 0.00000000 :BAN00012: 12 1.285275 2.367115 0.00000000 :BAN00013: 13 1.742942 3.318785 0.00000000 :BAN00014: 14 2.005680 3.318785 0.00000000 Energy to separate low and high energystates: -0.12491 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405540965 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8114 0.8828 1.6223 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1953 0.3161 4.1987 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.012055 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106074 :SUM : SUM OF EIGENVALUES = -8.302681527 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55253 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73607 in Band of energy 0.60563 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60563 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237974 -3.207707 1.00000000 :BAN00002: 2 -3.229844 -3.207646 1.00000000 :BAN00003: 3 -3.229449 -3.207461 1.00000000 :BAN00004: 4 -0.047075 0.417315 1.00000000 :BAN00005: 5 0.323984 0.522557 1.00000000 :BAN00006: 6 0.415846 0.705047 0.88179586 :BAN00007: 7 0.516060 0.705287 0.01213025 :BAN00008: 8 0.566138 0.728274 0.00000000 :BAN00009: 9 0.640570 1.262580 0.00000000 :BAN00010: 10 1.112128 2.311300 0.00000000 :BAN00011: 11 1.235977 2.323703 0.00000000 :BAN00012: 12 1.337975 2.389517 0.00000000 Energy to separate low and high energystates: -0.09708 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405540965 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3701 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2176 1.9264 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2207 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9260 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.001867 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893926 :SUM : SUM OF EIGENVALUES = -8.510490619 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32399 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39666 in Band of energy 0.32399 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32399 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067946560 Ry :2S 001: 2S -59.055555558 Ry :2PP001: 2P* -50.845652490 Ry :2P 001: 2P -49.931437571 Ry :3S 001: 3S -5.867743053 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067576737 Ry :2S 001: 2S -58.963693544 Ry :2PP001: 2P* -50.776042795 Ry :2P 001: 2P -49.859983809 Ry :3S 001: 3S -5.681747020 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210695 0.000000 15215.134711 15222.345406 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.063 0.000 -256.102 -303.165 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492843 DN = 0.523600 TOT = 1.016443 :NTO001: CHARGE SPHERE 1 UP = 13.612622 DN = 11.369659 TOT = 24.982281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493511 DN = 0.524316 TOT = 1.017827 :OTO001: CHARGE SPHERE 1 UP = 13.612791 DN = 11.369382 TOT = 24.982173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0001715 DN = 0.0003730 TOT = 0.0005445 :DIS : CHARGE DISTANCE ( 0.000373 for atom 1 spin 2) 0.001089 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52135 RMS 4.891E-05 , 9.217E-03 % :CHARG: CLM CHARGE /ATOM 89.67435 RMS 3.990E-02 , 1.781E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.59E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.38E-01 1.00E+00 1.61E+00 5.92E-01 2.00E-01 1.94E-03 1.00E+00 4 2.50E-01 -1.00E+00 4.22E-01 -1.00E+01 1.00E+00 1.02E+00 7.27E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1192E+01 0.5178E+00 0.1247E+01 0.1208E+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : SLambda= 0.4837325 Max 0.4837325 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.442729E+00 0.000000E+00 4.263056E+00 2.922417E+00 4.586358E+00 0.000000E+00 2 -1.512711E-11 0.000000E+00 1.437529E-03 7.750768E-02 8.450022E-05 0.000000E+00 3 4.029583E-03 0.000000E+00 -5.045427E-16 7.516497E-05 8.086645E-02 0.000000E+00 :INFO : Singular value 4.587E+00 Weight 1.000E+00 Projection 2.673E-04 :INFO : Singular value 8.086E-02 Weight 1.000E+00 Projection -9.156E-03 :INFO : Singular value 8.450E-05 Weight 7.715E-02 Projection 3.069E-03 :RANK : ACTIVE 2.08/3 = 69.24 % :TRUST: Step 3.02E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 3/8 RESCALE 102.70 RED 0.43 PRED 0.42 NEXT 0.52 :DIRP : |MSR1|= 8.975E-04 |PRATT|= 2.467E-03 ANGLE= 88.4 DEGREES :DIRQ : |MSR1|= 1.547E-03 |PRATT|= 1.597E-03 ANGLE= 20.6 DEGREES :DIRT : |MSR1|= 1.789E-03 |PRATT|= 2.939E-03 ANGLE= 63.1 DEGREES :MIX : MSD1 REGULARIZATION: 2.92E-04 GREED: 0.3000 Newton 1.00 0.609 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493506 DN = 0.524326 TOT = 1.017831 :CTO001: CHARGE SPHERE 1 UP = 13.612569 DN = 11.369599 TOT = 24.982169 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03082 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24297 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21215 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10680207E-02 -3.945E-07 -1.976E-06 :PUP002: 0 -1 -1 3.62822899E-04 -1.731E-07 5.359E-07 :PUP003: 1 -1 0 1.79438258E-04 -2.641E-07 -3.309E-08 :PUP004: 0 0 -2 -1.87435703E-03 1.271E-07 3.656E-07 :PUP005: 0 -2 0 -3.74999693E-03 7.072E-08 2.774E-07 :PUP006: 1 -1 -2 -3.46220479E-03 1.777E-07 3.864E-07 :PUP007: 1 -2 -1 -6.92558161E-03 2.116E-07 5.583E-07 :PUP008: 0 -2 -2 -7.12360615E-04 9.254E-08 -7.535E-08 :PUP009: 2 -2 0 -3.56250251E-04 1.235E-07 1.443E-07 :PUP010: 0 -1 -3 2.63503968E-04 1.822E-07 1.013E-07 :PUP011: 0 -3 -1 2.63542836E-04 1.170E-07 -2.784E-08 :PUP012: 1 -3 0 2.63564439E-04 1.837E-07 1.051E-07 :PDN001: 0 0 0 1.98519038E-02 6.109E-07 -1.656E-06 :PDN002: 0 -1 -1 -3.35832444E-03 2.418E-07 1.500E-06 :PDN003: 1 -1 0 -1.67860776E-03 7.693E-08 3.458E-07 :PDN004: 0 0 -2 -1.64315827E-03 -4.533E-07 -1.413E-07 :PDN005: 0 -2 0 -3.28559005E-03 -9.397E-07 -6.112E-07 :PDN006: 1 -1 -2 -1.50954788E-03 1.497E-07 1.487E-07 :PDN007: 1 -2 -1 -3.01956389E-03 3.159E-07 1.793E-07 :PDN008: 0 -2 -2 -1.43110687E-04 1.874E-07 1.229E-07 :PDN009: 2 -2 0 -7.15579207E-05 1.159E-07 1.224E-07 :PDN010: 0 -1 -3 -2.40474478E-04 -2.082E-07 -1.638E-07 :PDN011: 0 -3 -1 -2.40475149E-04 -2.255E-07 -1.495E-07 :PDN012: 1 -3 0 -2.40445508E-04 -2.061E-07 -1.144E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577361 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE058: 58. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53744E+00 :EFG001: EFG = 0.00466 *10**21 V / m**2 V20 TOT/SRF= 0.00403 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00233 0.00000 0.00000 -0.00233 0.00000 0.00000 0.00000 -0.00233 0.00000 0.00000 -0.00233 0.00000 0.00000 0.00000 0.00466 0.00000 0.00000 0.00466 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491674E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711170E-03 :DEN : DENSITY INTEGRAL = -1069.42427986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44524 -0.44524 :VZERO:v0,v0c,v0x -0.98930 -0.22261 -0.76668 v5,v5c,v5x -0.98930 -0.22261 -0.76668 :VZERY:v0,v0c,v0x -1.18949 -0.44524 -0.74425 v5,v5c,v5x -1.18949 -0.44524 -0.74425 :VZERX:v0,v0c,v0x -0.78911 0.00000 -0.78911 v5,v5c,v5x -0.78911 0.00000 -0.78911 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3405 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3405 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3405 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889619 -3.3885099 -3.3885072 -0.0715928 0.3746933 :EIG00006: 0.3746944 0.3786746 0.4693973 0.4694009 2.2956208 :EIG00011: 2.2956215 2.3128827 2.7812343 2.7812350 2.8220408 :EIG00016: 2.9712521 2.9712527 3.3893803 3.3893804 3.4123319 :EIG00021: 4.1924397 5.1680108 5.1680109 5.1798226 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3405 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3405 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3405 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081528 -3.2076586 -3.2076448 -0.0437485 0.5144228 :EIG00006: 0.5144308 0.5188963 0.6454936 0.6455142 2.3073120 :EIG00011: 2.3073156 2.3229072 2.8192291 2.8192422 2.8881563 :EIG00016: 3.0179043 3.0179171 3.4286353 3.4286363 3.4527517 :EIG00021: 4.2309069 5.2221641 5.2221642 5.2352554 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416008 -3.388561 1.00000000 :BAN00002: 2 -3.408760 -3.388508 1.00000000 :BAN00003: 3 -3.408451 -3.388304 1.00000000 :BAN00004: 4 -0.074898 0.310142 1.00000000 :BAN00005: 5 0.201887 0.386252 1.00000000 :BAN00006: 6 0.298740 0.545819 0.99969596 :BAN00007: 7 0.376049 0.546032 0.99913999 :BAN00008: 8 0.415302 0.566681 0.87638690 :BAN00009: 9 0.466416 1.224944 0.23075981 :BAN00010: 10 1.025035 2.300673 0.00000000 :BAN00011: 11 1.158830 2.311213 0.00000000 :BAN00012: 12 1.285289 2.367123 0.00000000 :BAN00013: 13 1.742954 3.318793 0.00000000 :BAN00014: 14 2.005692 3.318793 0.00000000 Energy to separate low and high energystates: -0.12490 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405761177 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8113 0.8828 1.6223 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1806 0.1953 0.3161 4.1986 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.010027 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105980 :SUM : SUM OF EIGENVALUES = -8.302524065 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73607 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237978 -3.207706 1.00000000 :BAN00002: 2 -3.229844 -3.207645 1.00000000 :BAN00003: 3 -3.229448 -3.207461 1.00000000 :BAN00004: 4 -0.047076 0.417307 1.00000000 :BAN00005: 5 0.323985 0.522547 1.00000000 :BAN00006: 6 0.415842 0.705036 0.88186646 :BAN00007: 7 0.516050 0.705276 0.01215550 :BAN00008: 8 0.566139 0.728268 0.00000000 :BAN00009: 9 0.640577 1.262577 0.00000000 :BAN00010: 10 1.112126 2.311300 0.00000000 :BAN00011: 11 1.235974 2.323701 0.00000000 :BAN00012: 12 1.337973 2.389516 0.00000000 Energy to separate low and high energystates: -0.09708 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405761177 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2207 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9260 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003173 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894022 :SUM : SUM OF EIGENVALUES = -8.510456871 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39671 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067917632 Ry :2S 001: 2S -59.055522364 Ry :2PP001: 2P* -50.845620527 Ry :2P 001: 2P -49.931405507 Ry :3S 001: 3S -5.867712236 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067547952 Ry :2S 001: 2S -58.963676579 Ry :2PP001: 2P* -50.776023154 Ry :2P 001: 2P -49.859964393 Ry :3S 001: 3S -5.681749907 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210771 0.000000 15215.134467 15222.345237 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.044 0.000 -256.054 -303.097 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492856 DN = 0.523609 TOT = 1.016465 :NTO001: CHARGE SPHERE 1 UP = 13.612518 DN = 11.369746 TOT = 24.982264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493506 DN = 0.524326 TOT = 1.017831 :OTO001: CHARGE SPHERE 1 UP = 13.612569 DN = 11.369599 TOT = 24.982169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0001036 DN = 0.0002021 TOT = 0.0003057 :DIS : CHARGE DISTANCE ( 0.000202 for atom 1 spin 2) 0.000611 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52135 RMS 4.417E-05 , 8.323E-03 % :CHARG: CLM CHARGE /ATOM 89.67436 RMS 1.335E-02 , 5.961E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.59E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.38E-01 1.00E+00 1.61E+00 5.92E-01 2.00E-01 1.94E-03 1.00E+00 4 2.50E-01 4.30E-01 4.22E-01 3.02E+00 4.84E-01 1.02E+00 7.27E-03 1.00E+00 5 3.00E-01 -1.00E+00 5.23E-01 -1.00E+01 1.00E+00 6.09E-01 1.79E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1268E+01 0.5206E+00 0.1332E+01 0.1332E+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : SLambda= 1.0000000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.684542E+00 0.000000E+00 6.324287E+00 3.563975E+00 8.248331E+00 0.000000E+00 2 1.644591E-01 0.000000E+00 1.023027E-01 4.002201E-01 5.629271E-01 0.000000E+00 3 -1.119938E-11 0.000000E+00 5.425572E-04 3.574490E-02 7.292423E-05 0.000000E+00 4 2.000904E-03 0.000000E+00 6.628879E-16 5.987014E-05 3.967100E-02 0.000000E+00 :INFO : Singular value 8.251E+00 Weight 1.000E+00 Projection -4.873E-05 :INFO : Singular value 5.628E-01 Weight 1.000E+00 Projection -1.717E-03 :INFO : Singular value 3.967E-02 Weight 9.999E-01 Projection 5.857E-03 :INFO : Singular value 7.292E-05 Weight 4.018E-02 Projection 2.958E-03 :RANK : ACTIVE 3.04/4 = 76.00 % :TRUST: Step 2.49E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 4/8 RESCALE 84.18 RED 0.74 PRED 0.52 NEXT 0.49 :DIRP : |MSR1|= 2.156E-04 |PRATT|= 1.826E-03 ANGLE= 49.5 DEGREES :DIRQ : |MSR1|= 5.554E-04 |PRATT|= 5.345E-04 ANGLE= 25.4 DEGREES :DIRT : |MSR1|= 5.958E-04 |PRATT|= 1.903E-03 ANGLE= 62.5 DEGREES :MIX : MSE1 REGULARIZATION: 3.56E-04 GREED: 0.3000 Newton 1.00 0.313 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493505 DN = 0.524316 TOT = 1.017821 :CTO001: CHARGE SPHERE 1 UP = 13.612477 DN = 11.369702 TOT = 24.982179 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03081 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24277 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10679994E-02 -2.131E-08 -1.324E-06 :PUP002: 0 -1 -1 3.62929053E-04 1.062E-07 3.603E-07 :PUP003: 1 -1 0 1.79425187E-04 -1.307E-08 1.233E-07 :PUP004: 0 0 -2 -1.87429272E-03 6.431E-08 1.868E-07 :PUP005: 0 -2 0 -3.74995872E-03 3.821E-08 2.922E-07 :PUP006: 1 -1 -2 -3.46216498E-03 3.981E-08 2.226E-07 :PUP007: 1 -2 -1 -6.92552652E-03 5.508E-08 4.678E-07 :PUP008: 0 -2 -2 -7.12387350E-04 -2.673E-08 -5.256E-08 :PUP009: 2 -2 0 -3.56237436E-04 1.282E-08 -2.113E-08 :PUP010: 0 -1 -3 2.63538950E-04 3.498E-08 -4.322E-08 :PUP011: 0 -3 -1 2.63564451E-04 2.161E-08 -3.068E-08 :PUP012: 1 -3 0 2.63602339E-04 3.790E-08 -3.669E-08 :PDN001: 0 0 0 1.98517306E-02 -1.732E-07 -1.968E-06 :PDN002: 0 -1 -1 -3.35786462E-03 4.598E-07 1.161E-06 :PDN003: 1 -1 0 -1.67849109E-03 1.167E-07 3.769E-07 :PDN004: 0 0 -2 -1.64323049E-03 -7.222E-08 1.192E-07 :PDN005: 0 -2 0 -3.28581226E-03 -2.222E-07 1.048E-07 :PDN006: 1 -1 -2 -1.50955397E-03 -6.095E-09 2.233E-08 :PDN007: 1 -2 -1 -3.01961744E-03 -5.355E-08 -4.359E-08 :PDN008: 0 -2 -2 -1.43069045E-04 4.164E-08 3.038E-08 :PDN009: 2 -2 0 -7.15326686E-05 2.525E-08 1.165E-08 :PDN010: 0 -1 -3 -2.40525701E-04 -5.122E-08 -1.326E-08 :PDN011: 0 -3 -1 -2.40510081E-04 -3.493E-08 2.840E-08 :PDN012: 1 -3 0 -2.40480346E-04 -3.484E-08 1.853E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577095 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE059: 59. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53743E+00 :EFG001: EFG = 0.00653 *10**21 V / m**2 V20 TOT/SRF= 0.00565 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00326 0.00000 0.00000 -0.00326 0.00000 0.00000 0.00000 -0.00326 0.00000 0.00000 -0.00326 0.00000 0.00000 0.00000 0.00653 0.00000 0.00000 0.00653 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491796E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711644E-03 :DEN : DENSITY INTEGRAL = -1069.42414562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44524 -0.44524 :VZERO:v0,v0c,v0x -0.98929 -0.22261 -0.76668 v5,v5c,v5x -0.98929 -0.22261 -0.76668 :VZERY:v0,v0c,v0x -1.18949 -0.44524 -0.74425 v5,v5c,v5x -1.18949 -0.44524 -0.74425 :VZERX:v0,v0c,v0x -0.78911 0.00000 -0.78911 v5,v5c,v5x -0.78911 0.00000 -0.78911 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889562 -3.3885064 -3.3884992 -0.0715950 0.3746976 :EIG00006: 0.3747013 0.3786803 0.4693975 0.4694072 2.2956176 :EIG00011: 2.2956188 2.3128797 2.7812307 2.7812336 2.8220396 :EIG00016: 2.9712486 2.9712513 3.3893790 3.3893794 3.4123306 :EIG00021: 4.1924368 5.1680072 5.1680072 5.1798190 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081639 -3.2076716 -3.2076537 -0.0437515 0.5144111 :EIG00006: 0.5144219 0.5188860 0.6454837 0.6455092 2.3073094 :EIG00011: 2.3073134 2.3229049 2.8192250 2.8192399 2.8881509 :EIG00016: 3.0178990 3.0179137 3.4286300 3.4286316 3.4527467 :EIG00021: 4.2309016 5.2221569 5.2221569 5.2352480 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416004 -3.388553 1.00000000 :BAN00002: 2 -3.408752 -3.388500 1.00000000 :BAN00003: 3 -3.408443 -3.388296 1.00000000 :BAN00004: 4 -0.074900 0.310145 1.00000000 :BAN00005: 5 0.201886 0.386257 1.00000000 :BAN00006: 6 0.298741 0.545824 0.99969558 :BAN00007: 7 0.376054 0.546037 0.99913904 :BAN00008: 8 0.415304 0.566689 0.87635140 :BAN00009: 9 0.466423 1.224943 0.23075446 :BAN00010: 10 1.025037 2.300671 0.00000000 :BAN00011: 11 1.158830 2.311210 0.00000000 :BAN00012: 12 1.285288 2.367120 0.00000000 :BAN00013: 13 1.742951 3.318789 0.00000000 :BAN00014: 14 2.005691 3.318789 0.00000000 Energy to separate low and high energystates: -0.12490 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405782498 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8113 0.8828 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1806 0.1953 0.3161 4.1985 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009473 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105940 :SUM : SUM OF EIGENVALUES = -8.302511942 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73608 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237990 -3.207715 1.00000000 :BAN00002: 2 -3.229852 -3.207654 1.00000000 :BAN00003: 3 -3.229457 -3.207469 1.00000000 :BAN00004: 4 -0.047079 0.417299 1.00000000 :BAN00005: 5 0.323979 0.522536 1.00000000 :BAN00006: 6 0.415834 0.705023 0.88189330 :BAN00007: 7 0.516038 0.705263 0.01216622 :BAN00008: 8 0.566131 0.728257 0.00000000 :BAN00009: 9 0.640572 1.262573 0.00000000 :BAN00010: 10 1.112120 2.311298 0.00000000 :BAN00011: 11 1.235967 2.323699 0.00000000 :BAN00012: 12 1.337968 2.389513 0.00000000 Energy to separate low and high energystates: -0.09708 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405782498 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003869 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894060 :SUM : SUM OF EIGENVALUES = -8.510489590 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32399 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39670 in Band of energy 0.32399 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32399 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067936471 Ry :2S 001: 2S -59.055526292 Ry :2PP001: 2P* -50.845626848 Ry :2P 001: 2P -49.931411627 Ry :3S 001: 3S -5.867706250 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067566585 Ry :2S 001: 2S -58.963689147 Ry :2PP001: 2P* -50.776035937 Ry :2P 001: 2P -49.859977154 Ry :3S 001: 3S -5.681761214 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210780 0.000000 15215.134684 15222.345464 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.032 0.000 -256.032 -303.064 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492861 DN = 0.523608 TOT = 1.016469 :NTO001: CHARGE SPHERE 1 UP = 13.612471 DN = 11.369785 TOT = 24.982255 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493505 DN = 0.524316 TOT = 1.017821 :OTO001: CHARGE SPHERE 1 UP = 13.612477 DN = 11.369702 TOT = 24.982179 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000424 DN = 0.0001183 TOT = 0.0001607 :DIS : CHARGE DISTANCE ( 0.000118 for atom 1 spin 2) 0.000321 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52135 RMS 3.690E-05 , 6.955E-03 % :CHARG: CLM CHARGE /ATOM 89.67434 RMS 7.131E-03 , 3.183E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.59E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.38E-01 1.00E+00 1.61E+00 5.92E-01 2.00E-01 1.94E-03 1.00E+00 4 2.50E-01 4.30E-01 4.22E-01 3.02E+00 4.84E-01 1.02E+00 7.27E-03 1.00E+00 5 3.00E-01 7.38E-01 5.23E-01 2.49E+00 1.00E+00 6.09E-01 1.79E-03 1.00E+00 6 3.00E-01 -1.00E+00 4.93E-01 -1.00E+01 1.00E+00 3.13E-01 5.96E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1311E+01 0.6435E+00 0.1520E+01 0.1434E+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : SLambda= 1.2000000 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.374060E+00 0.000000E+00 7.878388E+00 3.830114E+00 1.028055E+01 0.000000E+00 2 7.419797E-01 0.000000E+00 6.987634E-01 1.083874E+00 1.964389E+00 0.000000E+00 3 2.844711E-02 0.000000E+00 1.375104E-02 5.989121E-02 9.993007E-02 0.000000E+00 4 -6.311816E-12 0.000000E+00 5.041520E-04 2.606963E-02 6.409956E-05 0.000000E+00 5 2.285328E-03 0.000000E+00 -7.444774E-16 5.090516E-05 3.118907E-02 0.000000E+00 :INFO : Singular value 1.029E+01 Weight 1.000E+00 Projection -4.058E-06 :INFO : Singular value 1.964E+00 Weight 1.000E+00 Projection -7.381E-04 :INFO : Singular value 1.002E-01 Weight 1.000E+00 Projection -2.182E-03 :INFO : Singular value 3.109E-02 Weight 9.998E-01 Projection -3.834E-03 :INFO : Singular value 6.410E-05 Weight 2.725E-02 Projection 1.271E-03 :RANK : ACTIVE 4.03/5 = 80.54 % :TRUST: Step 2.64E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 5/8 RESCALE 66.86 RED 0.81 PRED 0.49 NEXT 0.33 :DIRP : |MSR1|= 4.587E-04 |PRATT|= 1.212E-03 ANGLE= 39.0 DEGREES :DIRQ : |MSR1|= 5.655E-04 |PRATT|= 2.855E-04 ANGLE= 48.3 DEGREES :DIRT : |MSR1|= 7.281E-04 |PRATT|= 1.245E-03 ANGLE= 53.5 DEGREES :MIX : MSE1 REGULARIZATION: 3.83E-04 GREED: 0.3000 Newton 1.00 0.585 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493506 DN = 0.524289 TOT = 1.017796 :CTO001: CHARGE SPHERE 1 UP = 13.612378 DN = 11.369826 TOT = 24.982204 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24255 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10680486E-02 4.923E-08 -1.080E-06 :PUP002: 0 -1 -1 3.63080038E-04 1.510E-07 9.872E-08 :PUP003: 1 -1 0 1.79482075E-04 5.689E-08 9.345E-08 :PUP004: 0 0 -2 -1.87421988E-03 7.284E-08 1.077E-07 :PUP005: 0 -2 0 -3.74988140E-03 7.732E-08 2.610E-07 :PUP006: 1 -1 -2 -3.46213457E-03 3.041E-08 1.767E-07 :PUP007: 1 -2 -1 -6.92544230E-03 8.422E-08 4.210E-07 :PUP008: 0 -2 -2 -7.12452340E-04 -6.499E-08 -1.520E-09 :PUP009: 2 -2 0 -3.56254608E-04 -1.717E-08 -3.210E-08 :PUP010: 0 -1 -3 2.63544209E-04 5.258E-09 -5.149E-08 :PUP011: 0 -3 -1 2.63570934E-04 6.482E-09 -1.856E-08 :PUP012: 1 -3 0 2.63610142E-04 7.803E-09 -4.941E-08 :PDN001: 0 0 0 1.98510391E-02 -6.915E-07 -1.676E-06 :PDN002: 0 -1 -1 -3.35707838E-03 7.862E-07 7.210E-07 :PDN003: 1 -1 0 -1.67820448E-03 2.866E-07 3.596E-07 :PDN004: 0 0 -2 -1.64322264E-03 7.845E-09 1.107E-07 :PDN005: 0 -2 0 -3.28585446E-03 -4.220E-08 2.474E-07 :PDN006: 1 -1 -2 -1.50962272E-03 -6.875E-08 1.347E-08 :PDN007: 1 -2 -1 -3.01981351E-03 -1.961E-07 4.279E-09 :PDN008: 0 -2 -2 -1.43045128E-04 2.392E-08 2.123E-08 :PDN009: 2 -2 0 -7.15368806E-05 -4.212E-09 -1.754E-08 :PDN010: 0 -1 -3 -2.40545235E-04 -1.953E-08 1.824E-08 :PDN011: 0 -3 -1 -2.40492918E-04 1.716E-08 4.680E-08 :PDN012: 1 -3 0 -2.40480049E-04 2.969E-10 2.428E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577346 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE060: 60. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53742E+00 :EFG001: EFG = 0.00767 *10**21 V / m**2 V20 TOT/SRF= 0.00665 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00384 0.00000 0.00000 -0.00384 0.00000 0.00000 0.00000 -0.00384 0.00000 0.00000 -0.00384 0.00000 0.00000 0.00000 0.00767 0.00000 0.00000 0.00767 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491802E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2712002E-03 :DEN : DENSITY INTEGRAL = -1069.42390452 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44524 -0.44524 :VZERO:v0,v0c,v0x -0.98929 -0.22260 -0.76668 v5,v5c,v5x -0.98929 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18948 -0.44524 -0.74425 v5,v5c,v5x -1.18948 -0.44524 -0.74425 :VZERX:v0,v0c,v0x -0.78911 0.00000 -0.78911 v5,v5c,v5x -0.78911 0.00000 -0.78911 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889513 -3.3885033 -3.3884923 -0.0716043 0.3746999 :EIG00006: 0.3747057 0.3786836 0.4693970 0.4694123 2.2956067 :EIG00011: 2.2956085 2.3128690 2.7812206 2.7812255 2.8220327 :EIG00016: 2.9712388 2.9712434 3.3893707 3.3893715 3.4123226 :EIG00021: 4.1924282 5.1679988 5.1679989 5.1798107 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 131 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081805 -3.2076893 -3.2076687 -0.0437581 0.5143954 :EIG00006: 0.5144080 0.5188712 0.6454690 0.6454978 2.3073039 :EIG00011: 2.3073081 2.3228996 2.8192174 2.8192335 2.8881415 :EIG00016: 3.0178902 3.0179063 3.4286214 3.4286234 3.4527383 :EIG00021: 4.2308937 5.2221476 5.2221477 5.2352387 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416000 -3.388546 1.00000000 :BAN00002: 2 -3.408746 -3.388493 1.00000000 :BAN00003: 3 -3.408436 -3.388289 1.00000000 :BAN00004: 4 -0.074909 0.310145 1.00000000 :BAN00005: 5 0.201884 0.386259 1.00000000 :BAN00006: 6 0.298738 0.545828 0.99969516 :BAN00007: 7 0.376056 0.546041 0.99913800 :BAN00008: 8 0.415304 0.566695 0.87631289 :BAN00009: 9 0.466428 1.224934 0.23074920 :BAN00010: 10 1.025033 2.300661 0.00000000 :BAN00011: 11 1.158825 2.311199 0.00000000 :BAN00012: 12 1.285281 2.367109 0.00000000 :BAN00013: 13 1.742944 3.318778 0.00000000 :BAN00014: 14 2.005684 3.318778 0.00000000 Energy to separate low and high energystates: -0.12491 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405782878 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009000 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105896 :SUM : SUM OF EIGENVALUES = -8.302517634 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73609 in Band of energy 0.60567 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60567 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238007 -3.207730 1.00000000 :BAN00002: 2 -3.229867 -3.207669 1.00000000 :BAN00003: 3 -3.229472 -3.207485 1.00000000 :BAN00004: 4 -0.047086 0.417286 1.00000000 :BAN00005: 5 0.323968 0.522520 1.00000000 :BAN00006: 6 0.415822 0.705005 0.88192605 :BAN00007: 7 0.516022 0.705246 0.01217915 :BAN00008: 8 0.566118 0.728241 0.00000000 :BAN00009: 9 0.640560 1.262566 0.00000000 :BAN00010: 10 1.112110 2.311293 0.00000000 :BAN00011: 11 1.235956 2.323693 0.00000000 :BAN00012: 12 1.337960 2.389506 0.00000000 Energy to separate low and high energystates: -0.09709 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405782878 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.004325 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510546670 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32399 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39667 in Band of energy 0.32399 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32399 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067964357 Ry :2S 001: 2S -59.055533253 Ry :2PP001: 2P* -50.845637130 Ry :2P 001: 2P -49.931421631 Ry :3S 001: 3S -5.867700841 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067594025 Ry :2S 001: 2S -58.963707390 Ry :2PP001: 2P* -50.776054588 Ry :2P 001: 2P -49.859995767 Ry :3S 001: 3S -5.681778022 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210803 0.000000 15215.134971 15222.345774 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.013 0.000 -256.006 -303.019 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492870 DN = 0.523608 TOT = 1.016477 :NTO001: CHARGE SPHERE 1 UP = 13.612416 DN = 11.369831 TOT = 24.982247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493506 DN = 0.524289 TOT = 1.017796 :OTO001: CHARGE SPHERE 1 UP = 13.612378 DN = 11.369826 TOT = 24.982204 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000427 DN = 0.0000193 TOT = 0.0000619 :DIS : CHARGE DISTANCE ( 0.000043 for atom 1 spin 1) 0.000124 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52134 RMS 2.379E-05 , 4.484E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 7.231E-03 , 3.228E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.59E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.38E-01 1.00E+00 1.61E+00 5.92E-01 2.00E-01 1.94E-03 1.00E+00 4 2.50E-01 4.30E-01 4.22E-01 3.02E+00 4.84E-01 1.02E+00 7.27E-03 1.00E+00 5 3.00E-01 7.38E-01 5.23E-01 2.49E+00 1.00E+00 6.09E-01 1.79E-03 1.00E+00 6 3.00E-01 8.05E-01 4.93E-01 2.64E+00 1.20E+00 3.13E-01 5.96E-04 1.00E+00 7 3.00E-01 -1.00E+00 3.28E-01 -1.00E+01 1.00E+00 5.85E-01 7.28E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1352E+01 0.6674E+00 0.1663E+01 0.1531E+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : SLambda= 1.2000000 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.723318E+00 0.000000E+00 9.060657E+00 3.863998E+00 1.073531E+01 0.000000E+00 2 1.790763E+00 0.000000E+00 1.866602E+00 1.996125E+00 4.131180E+00 0.000000E+00 3 5.835455E-02 0.000000E+00 3.339958E-02 1.149393E-01 1.937070E-01 0.000000E+00 4 2.931094E-03 0.000000E+00 7.137794E-04 2.251467E-02 2.743104E-02 0.000000E+00 5 -5.303902E-12 0.000000E+00 4.018940E-04 2.375910E-03 5.877330E-05 0.000000E+00 6 6.998738E-04 0.000000E+00 -1.834470E-16 4.713582E-05 3.595892E-03 0.000000E+00 :INFO : Singular value 1.076E+01 Weight 1.000E+00 Projection -2.279E-05 :INFO : Singular value 4.124E+00 Weight 1.000E+00 Projection -1.769E-04 :INFO : Singular value 1.943E-01 Weight 1.000E+00 Projection -8.955E-04 :INFO : Singular value 2.756E-02 Weight 9.998E-01 Projection -3.240E-03 :INFO : Singular value 3.569E-03 Weight 9.884E-01 Projection -1.670E-03 :INFO : Singular value 5.874E-05 Weight 2.259E-02 Projection 1.014E-03 :RANK : ACTIVE 5.01/6 = 83.51 % :TRUST: Step 2.79E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 6/8 RESCALE 56.01 RED 0.68 PRED 0.33 NEXT 0.44 :DIRP : |MSR1|= 2.198E-04 |PRATT|= 6.547E-04 ANGLE= 23.8 DEGREES :DIRQ : |MSR1|= 1.659E-04 |PRATT|= 2.895E-04 ANGLE= 51.0 DEGREES :DIRT : |MSR1|= 2.753E-04 |PRATT|= 7.158E-04 ANGLE= 34.8 DEGREES :MIX : MSE1 REGULARIZATION: 3.86E-04 GREED: 0.3000 Newton 1.00 0.385 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493505 DN = 0.524278 TOT = 1.017783 :CTO001: CHARGE SPHERE 1 UP = 13.612367 DN = 11.369851 TOT = 24.982217 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24252 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21174 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10679078E-02 -1.408E-07 -8.680E-07 :PUP002: 0 -1 -1 3.62890292E-04 -1.897E-07 -2.785E-07 :PUP003: 1 -1 0 1.79447794E-04 -3.428E-08 -4.639E-08 :PUP004: 0 0 -2 -1.87421780E-03 2.081E-09 2.600E-08 :PUP005: 0 -2 0 -3.74980458E-03 7.682E-08 1.958E-07 :PUP006: 1 -1 -2 -3.46208641E-03 4.816E-08 1.539E-07 :PUP007: 1 -2 -1 -6.92530352E-03 1.388E-07 3.704E-07 :PUP008: 0 -2 -2 -7.12414653E-04 3.769E-08 9.406E-08 :PUP009: 2 -2 0 -3.56261817E-04 -7.209E-09 -7.610E-09 :PUP010: 0 -1 -3 2.63542438E-04 -1.771E-09 -2.535E-08 :PUP011: 0 -3 -1 2.63588317E-04 1.738E-08 1.175E-08 :PUP012: 1 -3 0 2.63606764E-04 -3.378E-09 -2.727E-08 :PDN001: 0 0 0 1.98506426E-02 -3.965E-07 -9.531E-07 :PDN002: 0 -1 -1 -3.35697986E-03 9.853E-08 2.649E-08 :PDN003: 1 -1 0 -1.67805795E-03 1.465E-07 1.809E-07 :PDN004: 0 0 -2 -1.64322195E-03 6.957E-10 3.956E-08 :PDN005: 0 -2 0 -3.28576820E-03 8.626E-08 2.171E-07 :PDN006: 1 -1 -2 -1.50962269E-03 2.687E-11 6.706E-08 :PDN007: 1 -2 -1 -3.01978973E-03 2.378E-08 1.853E-07 :PDN008: 0 -2 -2 -1.43028890E-04 1.624E-08 2.432E-08 :PDN009: 2 -2 0 -7.15498574E-05 -1.298E-08 -1.325E-08 :PDN010: 0 -1 -3 -2.40538921E-04 6.314E-09 1.875E-08 :PDN011: 0 -3 -1 -2.40483495E-04 9.423E-09 1.256E-08 :PDN012: 1 -3 0 -2.40484010E-04 -3.961E-09 -1.463E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577323 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE061: 61. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53742E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00512 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491752E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2712018E-03 :DEN : DENSITY INTEGRAL = -1069.42386769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44523 -0.44523 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18947 -0.44523 -0.74425 v5,v5c,v5x -1.18947 -0.44523 -0.74425 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889525 -3.3885028 -3.3884954 -0.0716111 0.3746985 :EIG00006: 0.3747020 0.3786811 0.4693971 0.4694076 2.2955996 :EIG00011: 2.2956011 2.3128617 2.7812148 2.7812179 2.8220266 :EIG00016: 2.9712330 2.9712358 3.3893648 3.3893651 3.4123163 :EIG00021: 4.1924215 5.1679918 5.1679919 5.1798037 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081856 -3.2076929 -3.2076760 -0.0437632 0.5143912 :EIG00006: 0.5144013 0.5188657 0.6454657 0.6454901 2.3072991 :EIG00011: 2.3073031 2.3228947 2.8192130 2.8192276 2.8881358 :EIG00016: 3.0178856 3.0179000 3.4286167 3.4286181 3.4527333 :EIG00021: 4.2308884 5.2221417 5.2221417 5.2352327 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416000 -3.388549 1.00000000 :BAN00002: 2 -3.408749 -3.388496 1.00000000 :BAN00003: 3 -3.408439 -3.388292 1.00000000 :BAN00004: 4 -0.074916 0.310142 1.00000000 :BAN00005: 5 0.201880 0.386257 1.00000000 :BAN00006: 6 0.298733 0.545827 0.99969498 :BAN00007: 7 0.376055 0.546041 0.99913759 :BAN00008: 8 0.415302 0.566692 0.87629991 :BAN00009: 9 0.466423 1.224928 0.23074730 :BAN00010: 10 1.025027 2.300653 0.00000000 :BAN00011: 11 1.158820 2.311192 0.00000000 :BAN00012: 12 1.285275 2.367102 0.00000000 :BAN00013: 13 1.742940 3.318771 0.00000000 :BAN00014: 14 2.005678 3.318771 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405748526 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009479 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105880 :SUM : SUM OF EIGENVALUES = -8.302546047 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207737 1.00000000 :BAN00002: 2 -3.229874 -3.207676 1.00000000 :BAN00003: 3 -3.229479 -3.207492 1.00000000 :BAN00004: 4 -0.047091 0.417282 1.00000000 :BAN00005: 5 0.323963 0.522516 1.00000000 :BAN00006: 6 0.415816 0.705001 0.88193113 :BAN00007: 7 0.516018 0.705242 0.01218096 :BAN00008: 8 0.566113 0.728235 0.00000000 :BAN00009: 9 0.640553 1.262561 0.00000000 :BAN00010: 10 1.112104 2.311287 0.00000000 :BAN00011: 11 1.235951 2.323688 0.00000000 :BAN00012: 12 1.337954 2.389501 0.00000000 Energy to separate low and high energystates: -0.09709 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405748526 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003700 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894113 :SUM : SUM OF EIGENVALUES = -8.510574420 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39666 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067958316 Ry :2S 001: 2S -59.055531531 Ry :2PP001: 2P* -50.845634983 Ry :2P 001: 2P -49.931419522 Ry :3S 001: 3S -5.867701913 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067587926 Ry :2S 001: 2S -58.963707863 Ry :2PP001: 2P* -50.776054074 Ry :2P 001: 2P -49.859995338 Ry :3S 001: 3S -5.681783368 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210816 0.000000 15215.134840 15222.345657 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.008 0.000 -256.002 -303.011 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492873 DN = 0.523608 TOT = 1.016481 :NTO001: CHARGE SPHERE 1 UP = 13.612397 DN = 11.369838 TOT = 24.982235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493505 DN = 0.524278 TOT = 1.017783 :OTO001: CHARGE SPHERE 1 UP = 13.612367 DN = 11.369851 TOT = 24.982217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000385 DN = 0.0000218 TOT = 0.0000603 :DIS : CHARGE DISTANCE ( 0.000039 for atom 1 spin 1) 0.000121 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52133 RMS 1.052E-05 , 1.983E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 3.313E-03 , 1.479E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.59E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.38E-01 1.00E+00 1.61E+00 5.92E-01 2.00E-01 1.94E-03 1.00E+00 4 2.50E-01 4.30E-01 4.22E-01 3.02E+00 4.84E-01 1.02E+00 7.27E-03 1.00E+00 5 3.00E-01 7.38E-01 5.23E-01 2.49E+00 1.00E+00 6.09E-01 1.79E-03 1.00E+00 6 3.00E-01 8.05E-01 4.93E-01 2.64E+00 1.20E+00 3.13E-01 5.96E-04 1.00E+00 7 3.00E-01 6.79E-01 3.28E-01 2.79E+00 1.20E+00 5.85E-01 7.28E-04 1.00E+00 8 3.00E-01 -1.00E+00 4.42E-01 -1.00E+01 1.00E+00 3.85E-01 2.75E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1256E+01 0.7247E+00 0.1680E+01 0.1515E+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : SLambda= 1.2000000 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.660859E+00 0.000000E+00 9.009559E+00 3.926810E+00 1.069594E+01 0.000000E+00 2 1.889383E+00 0.000000E+00 1.787122E+00 2.423322E+00 4.698496E+00 0.000000E+00 3 3.727025E-01 0.000000E+00 2.379290E-01 5.878748E-01 1.041190E+00 0.000000E+00 4 1.697446E-02 0.000000E+00 4.577854E-03 5.497721E-02 8.491984E-02 0.000000E+00 5 1.489860E-03 0.000000E+00 4.911576E-04 5.990938E-03 8.108490E-03 0.000000E+00 6 -1.230128E-13 0.000000E+00 1.246032E-04 1.024446E-03 1.351121E-06 0.000000E+00 7 4.295441E-04 0.000000E+00 -7.098206E-17 7.834923E-07 1.547743E-03 0.000000E+00 :INFO : Singular value 1.073E+01 Weight 1.000E+00 Projection -1.762E-05 :INFO : Singular value 4.685E+00 Weight 1.000E+00 Projection -9.666E-05 :INFO : Singular value 1.042E+00 Weight 1.000E+00 Projection -1.495E-04 :INFO : Singular value 8.497E-02 Weight 1.000E+00 Projection 6.399E-04 :INFO : Singular value 8.118E-03 Weight 9.977E-01 Projection -2.385E-04 :INFO : Singular value 1.545E-03 Weight 9.393E-01 Projection -3.635E-03 :INFO : Singular value 1.350E-06 Weight 1.182E-05 Projection -1.519E-07 :RANK : ACTIVE 5.94/7 = 84.81 % :TRUST: Step 4.26E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 7/8 RESCALE 49.15 RED 0.45 PRED 0.44 NEXT 0.05 :DIRP : |MSR1|= 5.088E-05 |PRATT|= 2.541E-04 ANGLE= 58.4 DEGREES :DIRQ : |MSR1|= 1.383E-04 |PRATT|= 1.326E-04 ANGLE= 27.3 DEGREES :DIRT : |MSR1|= 1.473E-04 |PRATT|= 2.866E-04 ANGLE= 56.9 DEGREES :MIX : MSE1 REGULARIZATION: 3.93E-04 GREED: 0.3000 Newton 1.00 0.514 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493504 DN = 0.524280 TOT = 1.017784 :CTO001: CHARGE SPHERE 1 UP = 13.612393 DN = 11.369823 TOT = 24.982216 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24257 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10678199E-02 -8.791E-08 -4.440E-07 :PUP002: 0 -1 -1 3.62819966E-04 -7.033E-08 -1.257E-07 :PUP003: 1 -1 0 1.79410241E-04 -3.755E-08 -6.052E-08 :PUP004: 0 0 -2 -1.87422553E-03 -7.730E-09 1.880E-08 :PUP005: 0 -2 0 -3.74980357E-03 1.010E-09 7.574E-08 :PUP006: 1 -1 -2 -3.46207096E-03 1.545E-08 8.293E-08 :PUP007: 1 -2 -1 -6.92527847E-03 2.505E-08 1.690E-07 :PUP008: 0 -2 -2 -7.12390081E-04 2.457E-08 5.165E-08 :PUP009: 2 -2 0 -3.56256168E-04 5.649E-09 7.253E-09 :PUP010: 0 -1 -3 2.63539142E-04 -3.296E-09 -8.422E-09 :PUP011: 0 -3 -1 2.63587189E-04 -1.128E-09 2.543E-09 :PUP012: 1 -3 0 2.63603582E-04 -3.182E-09 -7.668E-09 :PDN001: 0 0 0 1.98506661E-02 2.349E-08 -3.579E-07 :PDN002: 0 -1 -1 -3.35710328E-03 -1.234E-07 -2.276E-08 :PDN003: 1 -1 0 -1.67812759E-03 -6.964E-08 -1.865E-08 :PDN004: 0 0 -2 -1.64319707E-03 2.488E-08 4.355E-08 :PDN005: 0 -2 0 -3.28573716E-03 3.105E-08 6.757E-08 :PDN006: 1 -1 -2 -1.50959717E-03 2.552E-08 5.620E-08 :PDN007: 1 -2 -1 -3.01973426E-03 5.547E-08 1.178E-07 :PDN008: 0 -2 -2 -1.43041370E-04 -1.248E-08 -4.016E-09 :PDN009: 2 -2 0 -7.15438863E-05 5.971E-09 1.139E-08 :PDN010: 0 -1 -3 -2.40531488E-04 7.434E-09 5.987E-09 :PDN011: 0 -3 -1 -2.40486688E-04 -3.193E-09 -6.047E-09 :PDN012: 1 -3 0 -2.40477898E-04 6.112E-09 4.334E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577785 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE062: 62. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00598 *10**21 V / m**2 V20 TOT/SRF= 0.00517 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00299 0.00000 0.00000 -0.00299 0.00000 0.00000 0.00000 -0.00299 0.00000 0.00000 -0.00299 0.00000 0.00000 0.00000 0.00598 0.00000 0.00000 0.00598 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491732E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711918E-03 :DEN : DENSITY INTEGRAL = -1069.42387990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44523 -0.44523 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18947 -0.44523 -0.74424 v5,v5c,v5x -1.18947 -0.44523 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 123 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889552 -3.3885053 -3.3884981 -0.0716116 0.3746960 :EIG00006: 0.3746995 0.3786786 0.4693951 0.4694052 2.2955994 :EIG00011: 2.2956008 2.3128615 2.7812143 2.7812173 2.8220257 :EIG00016: 2.9712325 2.9712353 3.3893641 3.3893644 3.4123156 :EIG00021: 4.1924209 5.1679912 5.1679912 5.1798031 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081835 -3.2076906 -3.2076739 -0.0437638 0.5143930 :EIG00006: 0.5144029 0.5188674 0.6454669 0.6454912 2.3072983 :EIG00011: 2.3073023 2.3228938 2.8192125 2.8192270 2.8881359 :EIG00016: 3.0178854 3.0178997 3.4286167 3.4286180 3.4527332 :EIG00021: 4.2308882 5.2221418 5.2221418 5.2352328 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416003 -3.388552 1.00000000 :BAN00002: 2 -3.408752 -3.388499 1.00000000 :BAN00003: 3 -3.408442 -3.388295 1.00000000 :BAN00004: 4 -0.074916 0.310140 1.00000000 :BAN00005: 5 0.201879 0.386255 1.00000000 :BAN00006: 6 0.298731 0.545824 0.99969513 :BAN00007: 7 0.376052 0.546038 0.99913796 :BAN00008: 8 0.415300 0.566690 0.87631328 :BAN00009: 9 0.466421 1.224927 0.23074991 :BAN00010: 10 1.025026 2.300653 0.00000000 :BAN00011: 11 1.158819 2.311192 0.00000000 :BAN00012: 12 1.285274 2.367101 0.00000000 :BAN00013: 13 1.742939 3.318771 0.00000000 :BAN00014: 14 2.005677 3.318771 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405736717 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009483 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105896 :SUM : SUM OF EIGENVALUES = -8.302555651 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73609 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238010 -3.207735 1.00000000 :BAN00002: 2 -3.229872 -3.207674 1.00000000 :BAN00003: 3 -3.229477 -3.207490 1.00000000 :BAN00004: 4 -0.047091 0.417283 1.00000000 :BAN00005: 5 0.323964 0.522518 1.00000000 :BAN00006: 6 0.415817 0.705004 0.88192528 :BAN00007: 7 0.516020 0.705244 0.01217844 :BAN00008: 8 0.566114 0.728237 0.00000000 :BAN00009: 9 0.640554 1.262560 0.00000000 :BAN00010: 10 1.112105 2.311287 0.00000000 :BAN00011: 11 1.235952 2.323688 0.00000000 :BAN00012: 12 1.337954 2.389501 0.00000000 Energy to separate low and high energystates: -0.09709 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405736717 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003654 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510570472 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39667 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953286 Ry :2S 001: 2S -59.055531492 Ry :2PP001: 2P* -50.845634170 Ry :2P 001: 2P -49.931418775 Ry :3S 001: 3S -5.867704651 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067582999 Ry :2S 001: 2S -58.963705339 Ry :2PP001: 2P* -50.776051419 Ry :2P 001: 2P -49.859992695 Ry :3S 001: 3S -5.681781139 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210816 0.000000 15215.134770 15222.345586 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.011 0.000 -256.009 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492872 DN = 0.523609 TOT = 1.016481 :NTO001: CHARGE SPHERE 1 UP = 13.612415 DN = 11.369828 TOT = 24.982243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493504 DN = 0.524280 TOT = 1.017784 :OTO001: CHARGE SPHERE 1 UP = 13.612393 DN = 11.369823 TOT = 24.982216 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000256 DN = 0.0000052 TOT = 0.0000308 :DIS : CHARGE DISTANCE ( 0.000026 for atom 1 spin 1) 0.000062 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52133 RMS 1.397E-05 , 2.633E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 2.040E-03 , 9.106E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.59E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.38E-01 1.00E+00 1.61E+00 5.92E-01 2.00E-01 1.94E-03 1.00E+00 4 2.50E-01 4.30E-01 4.22E-01 3.02E+00 4.84E-01 1.02E+00 7.27E-03 1.00E+00 5 3.00E-01 7.38E-01 5.23E-01 2.49E+00 1.00E+00 6.09E-01 1.79E-03 1.00E+00 6 3.00E-01 8.05E-01 4.93E-01 2.64E+00 1.20E+00 3.13E-01 5.96E-04 1.00E+00 7 3.00E-01 6.79E-01 3.28E-01 2.79E+00 1.20E+00 5.85E-01 7.28E-04 1.00E+00 8 3.00E-01 4.46E-01 4.42E-01 4.26E+00 1.20E+00 3.85E-01 2.75E-04 1.00E+00 9 3.00E-01 -1.00E+00 5.18E-02 -1.00E+01 1.00E+00 5.14E-01 1.47E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1302E+01 0.6808E+00 0.1680E+01 0.1554E+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : SLambda= 1.2000000 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.456518E+00 0.000000E+00 1.073147E+01 4.441711E+00 1.216017E+01 0.000000E+00 2 1.971918E+00 0.000000E+00 1.966718E+00 2.528315E+00 4.926361E+00 0.000000E+00 3 6.771528E-01 0.000000E+00 7.236873E-01 8.980705E-01 1.689595E+00 0.000000E+00 4 8.465335E-02 0.000000E+00 1.370922E-01 7.582517E-02 1.842494E-01 0.000000E+00 5 1.309194E-02 0.000000E+00 2.922666E-03 4.889569E-02 7.620586E-02 0.000000E+00 6 1.696982E-03 0.000000E+00 4.696746E-04 6.229506E-03 8.485414E-03 0.000000E+00 7 -3.682172E-15 0.000000E+00 1.207666E-06 9.528409E-04 1.583416E-08 0.000000E+00 8 4.877696E-05 0.000000E+00 4.702058E-17 1.227773E-08 1.030931E-03 0.000000E+00 :INFO : Singular value 1.222E+01 Weight 1.000E+00 Projection 1.089E-05 :INFO : Singular value 4.982E+00 Weight 1.000E+00 Projection -1.223E-04 :INFO : Singular value 1.692E+00 Weight 1.000E+00 Projection 1.287E-04 :INFO : Singular value 2.036E-01 Weight 1.000E+00 Projection 5.697E-04 :INFO : Singular value 6.825E-02 Weight 1.000E+00 Projection -7.634E-05 :INFO : Singular value 8.467E-03 Weight 9.973E-01 Projection -3.260E-04 :INFO : Singular value 1.026E-03 Weight 8.421E-01 Projection 2.385E-03 :INFO : Singular value 1.583E-08 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 6.84/8 = 85.49 % :DLIM : Beta Active 8.000E-01 :TRUST: Step 3.28E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 42.14 RED 1.18 PRED 0.05 NEXT 0.22 BETA 0.80 :DIRP : |MSR1|= 6.024E-05 |PRATT|= 2.892E-04 ANGLE= 9.7 DEGREES :DIRQ : |MSR1|= 2.221E-05 |PRATT|= 8.166E-05 ANGLE= 42.5 DEGREES :DIRT : |MSR1|= 6.420E-05 |PRATT|= 3.005E-04 ANGLE= 16.4 DEGREES :MIX : MSE1 REGULARIZATION: 4.44E-04 GREED: 0.3000 Newton 1.00 0.214 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493502 DN = 0.524277 TOT = 1.017779 :CTO001: CHARGE SPHERE 1 UP = 13.612397 DN = 11.369825 TOT = 24.982221 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24257 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10677189E-02 -1.009E-07 -5.494E-07 :PUP002: 0 -1 -1 3.62771559E-04 -4.841E-08 -1.316E-08 :PUP003: 1 -1 0 1.79387548E-04 -2.269E-08 -8.168E-10 :PUP004: 0 0 -2 -1.87421831E-03 7.214E-09 3.802E-08 :PUP005: 0 -2 0 -3.74977982E-03 2.375E-08 9.858E-08 :PUP006: 1 -1 -2 -3.46204572E-03 2.523E-08 8.801E-08 :PUP007: 1 -2 -1 -6.92522607E-03 5.240E-08 1.849E-07 :PUP008: 0 -2 -2 -7.12375613E-04 1.447E-08 2.550E-08 :PUP009: 2 -2 0 -3.56253747E-04 2.421E-09 9.985E-11 :PUP010: 0 -1 -3 2.63538641E-04 -5.007E-10 -1.658E-08 :PUP011: 0 -3 -1 2.63589800E-04 2.611E-09 -7.177E-09 :PUP012: 1 -3 0 2.63603317E-04 -2.646E-10 -1.578E-08 :PDN001: 0 0 0 1.98505463E-02 -1.198E-07 -5.285E-07 :PDN002: 0 -1 -1 -3.35708030E-03 2.298E-08 1.003E-07 :PDN003: 1 -1 0 -1.67812347E-03 4.124E-09 4.530E-08 :PDN004: 0 0 -2 -1.64318313E-03 1.394E-08 4.389E-08 :PDN005: 0 -2 0 -3.28572008E-03 1.707E-08 7.973E-08 :PDN006: 1 -1 -2 -1.50958372E-03 1.345E-08 4.384E-08 :PDN007: 1 -2 -1 -3.01970829E-03 2.597E-08 8.748E-08 :PDN008: 0 -2 -2 -1.43042524E-04 -1.154E-09 3.865E-09 :PDN009: 2 -2 0 -7.15399824E-05 3.904E-09 5.491E-09 :PDN010: 0 -1 -3 -2.40530398E-04 1.090E-09 5.219E-09 :PDN011: 0 -3 -1 -2.40488454E-04 -1.766E-09 2.854E-09 :PDN012: 1 -3 0 -2.40476561E-04 1.337E-09 5.229E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577346 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE063: 63. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00599 *10**21 V / m**2 V20 TOT/SRF= 0.00518 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00299 0.00000 0.00000 -0.00299 0.00000 0.00000 0.00000 -0.00299 0.00000 0.00000 -0.00299 0.00000 0.00000 0.00000 0.00599 0.00000 0.00000 0.00599 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491721E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711913E-03 :DEN : DENSITY INTEGRAL = -1069.42385785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44523 -0.44523 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18947 -0.44523 -0.74424 v5,v5c,v5x -1.18947 -0.44523 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3361 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3361 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 124 APW+lo :E0_0001: E( 0)= 0.3361 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889565 -3.3885067 -3.3884995 -0.0716146 0.3746945 :EIG00006: 0.3746981 0.3786771 0.4693936 0.4694036 2.2956236 :EIG00011: 2.2956250 2.3128877 2.7812755 2.7812785 2.8221421 :EIG00016: 2.9713057 2.9713085 3.3893725 3.3893729 3.4123366 :EIG00021: 4.1927048 5.1685284 5.1685284 5.1803583 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3361 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3361 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 125 APW+lo :E0_0001: E( 0)= 0.3361 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081848 -3.2076919 -3.2076753 -0.0437664 0.5143917 :EIG00006: 0.5144014 0.5188660 0.6454655 0.6454897 2.3073216 :EIG00011: 2.3073255 2.3229189 2.8192586 2.8192731 2.8882532 :EIG00016: 3.0179753 3.0179896 3.4286258 3.4286271 3.4527551 :EIG00021: 4.2311577 5.2226688 5.2226689 5.2357775 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416004 -3.388553 1.00000000 :BAN00002: 2 -3.408753 -3.388500 1.00000000 :BAN00003: 3 -3.408443 -3.388296 1.00000000 :BAN00004: 4 -0.074920 0.310138 1.00000000 :BAN00005: 5 0.201877 0.386253 1.00000000 :BAN00006: 6 0.298729 0.545823 0.99969512 :BAN00007: 7 0.376051 0.546036 0.99913792 :BAN00008: 8 0.415298 0.566688 0.87631257 :BAN00009: 9 0.466419 1.224929 0.23075006 :BAN00010: 10 1.025025 2.300678 0.00000000 :BAN00011: 11 1.158819 2.311217 0.00000000 :BAN00012: 12 1.285281 2.367129 0.00000000 :BAN00013: 13 1.742937 3.318832 0.00000000 :BAN00014: 14 2.005731 3.318832 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405722193 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009479 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105896 :SUM : SUM OF EIGENVALUES = -8.302568344 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73609 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238011 -3.207736 1.00000000 :BAN00002: 2 -3.229874 -3.207676 1.00000000 :BAN00003: 3 -3.229479 -3.207491 1.00000000 :BAN00004: 4 -0.047094 0.417281 1.00000000 :BAN00005: 5 0.323962 0.522516 1.00000000 :BAN00006: 6 0.415815 0.705002 0.88192587 :BAN00007: 7 0.516019 0.705243 0.01217846 :BAN00008: 8 0.566113 0.728236 0.00000000 :BAN00009: 9 0.640552 1.262563 0.00000000 :BAN00010: 10 1.112104 2.311311 0.00000000 :BAN00011: 11 1.235952 2.323711 0.00000000 :BAN00012: 12 1.337962 2.389533 0.00000000 Energy to separate low and high energystates: -0.09709 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405722193 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003623 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510578949 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39667 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067952590 Ry :2S 001: 2S -59.055531802 Ry :2PP001: 2P* -50.845634352 Ry :2P 001: 2P -49.931418967 Ry :3S 001: 3S -5.867705696 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067582317 Ry :2S 001: 2S -58.963705664 Ry :2PP001: 2P* -50.776051616 Ry :2P 001: 2P -49.859992903 Ry :3S 001: 3S -5.681782182 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211205 0.000000 15215.134741 15222.345947 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.989 0.000 -256.009 -302.998 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492873 DN = 0.523609 TOT = 1.016482 :NTO001: CHARGE SPHERE 1 UP = 13.612414 DN = 11.369829 TOT = 24.982242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493502 DN = 0.524277 TOT = 1.017779 :OTO001: CHARGE SPHERE 1 UP = 13.612397 DN = 11.369825 TOT = 24.982221 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000290 DN = 0.0000122 TOT = 0.0000412 :DIS : CHARGE DISTANCE ( 0.000029 for atom 1 spin 1) 0.000082 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52133 RMS 9.846E-06 , 1.856E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.760E-03 , 7.855E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 2 1.50E-01 8.59E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.38E-01 1.00E+00 1.61E+00 5.92E-01 2.00E-01 1.94E-03 1.00E+00 4 2.50E-01 4.30E-01 4.22E-01 3.02E+00 4.84E-01 1.02E+00 7.27E-03 1.00E+00 5 3.00E-01 7.38E-01 5.23E-01 2.49E+00 1.00E+00 6.09E-01 1.79E-03 1.00E+00 6 3.00E-01 8.05E-01 4.93E-01 2.64E+00 1.20E+00 3.13E-01 5.96E-04 1.00E+00 7 3.00E-01 6.79E-01 3.28E-01 2.79E+00 1.20E+00 5.85E-01 7.28E-04 1.00E+00 8 3.00E-01 4.46E-01 4.42E-01 4.26E+00 1.20E+00 3.85E-01 2.75E-04 1.00E+00 9 3.00E-01 1.18E+00 5.18E-02 3.28E+00 1.20E+00 5.14E-01 1.47E-04 1.00E+00 10 3.00E-01 -1.00E+00 2.15E-01 -1.00E+01 1.00E+00 2.14E-01 6.42E-05 8.00E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1295E+01 0.6498E+00 0.1676E+01 0.1622E+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : SLambda= 1.0489406 Max 1.0489406 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.646926E+00 0.000000E+00 9.943049E+00 3.781130E+00 9.637600E+00 0.000000E+00 2 2.192738E+00 0.000000E+00 2.096876E+00 2.621456E+00 5.019341E+00 0.000000E+00 3 1.066168E+00 0.000000E+00 1.190559E+00 1.053412E+00 2.128387E+00 0.000000E+00 4 2.799358E-01 0.000000E+00 1.760633E-01 4.771641E-01 7.767251E-01 0.000000E+00 5 1.070240E-02 0.000000E+00 2.609259E-03 4.414481E-02 5.679597E-02 0.000000E+00 6 3.659840E-03 0.000000E+00 1.063210E-03 1.835816E-02 2.730366E-02 0.000000E+00 7 1.264220E-03 0.000000E+00 2.772769E-04 4.043598E-03 5.283175E-03 0.000000E+00 8 3.621380E-06 0.000000E+00 2.721752E-07 2.914771E-04 2.848462E-04 0.000000E+00 :INFO : Singular value 9.703E+00 Weight 1.000E+00 Projection -5.173E-07 :INFO : Singular value 5.073E+00 Weight 1.000E+00 Projection -9.248E-05 :INFO : Singular value 2.109E+00 Weight 1.000E+00 Projection -1.372E-05 :INFO : Singular value 7.773E-01 Weight 1.000E+00 Projection 2.579E-05 :INFO : Singular value 5.656E-02 Weight 1.000E+00 Projection 2.385E-04 :INFO : Singular value 2.724E-02 Weight 9.998E-01 Projection -2.299E-04 :INFO : Singular value 5.277E-03 Weight 9.949E-01 Projection -7.183E-04 :INFO : Singular value 2.844E-04 Weight 3.613E-01 Projection 9.359E-04 :RANK : ACTIVE 7.36/8 = 91.95 % :DLIM : Beta Active 7.200E-01 :TRUST: Step 3.31E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 33.51 RED 0.72 PRED 0.22 NEXT 0.33 BETA 0.72 :DIRP : |MSR1|= 2.911E-05 |PRATT|= 1.621E-04 ANGLE= 9.7 DEGREES :DIRQ : |MSR1|= 1.362E-05 |PRATT|= 7.044E-05 ANGLE= 46.2 DEGREES :DIRT : |MSR1|= 3.214E-05 |PRATT|= 1.767E-04 ANGLE= 20.7 DEGREES :MIX : MSE1 REGULARIZATION: 3.78E-04 GREED: 0.3000 Newton 1.00 0.182 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493500 DN = 0.524275 TOT = 1.017775 :CTO001: CHARGE SPHERE 1 UP = 13.612398 DN = 11.369826 TOT = 24.982225 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24257 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10676603E-02 -5.859E-08 -3.863E-07 :PUP002: 0 -1 -1 3.62770046E-04 -1.513E-09 8.829E-08 :PUP003: 1 -1 0 1.79388846E-04 1.298E-09 4.959E-08 :PUP004: 0 0 -2 -1.87421679E-03 1.526E-09 1.628E-08 :PUP005: 0 -2 0 -3.74977167E-03 8.154E-09 4.650E-08 :PUP006: 1 -1 -2 -3.46204213E-03 3.593E-09 2.195E-08 :PUP007: 1 -2 -1 -6.92521680E-03 9.269E-09 5.114E-08 :PUP008: 0 -2 -2 -7.12374263E-04 1.349E-09 -5.142E-09 :PUP009: 2 -2 0 -3.56255768E-04 -2.022E-09 -1.080E-08 :PUP010: 0 -1 -3 2.63532676E-04 -5.965E-09 -3.021E-08 :PUP011: 0 -3 -1 2.63585809E-04 -3.991E-09 -2.361E-08 :PUP012: 1 -3 0 2.63597487E-04 -5.830E-09 -2.961E-08 :PDN001: 0 0 0 1.98504692E-02 -7.716E-08 -3.749E-07 :PDN002: 0 -1 -1 -3.35706168E-03 1.862E-08 8.238E-08 :PDN003: 1 -1 0 -1.67811713E-03 6.335E-09 4.023E-08 :PDN004: 0 0 -2 -1.64317862E-03 4.514E-09 1.772E-08 :PDN005: 0 -2 0 -3.28571560E-03 4.486E-09 3.319E-08 :PDN006: 1 -1 -2 -1.50958298E-03 7.385E-10 7.186E-09 :PDN007: 1 -2 -1 -3.01970747E-03 8.132E-10 1.413E-08 :PDN008: 0 -2 -2 -1.43044126E-04 -1.602E-09 -1.846E-09 :PDN009: 2 -2 0 -7.15391308E-05 8.516E-10 -2.645E-10 :PDN010: 0 -1 -3 -2.40533243E-04 -2.845E-09 -8.186E-09 :PDN011: 0 -3 -1 -2.40492192E-04 -3.737E-09 -8.341E-09 :PDN012: 1 -3 0 -2.40479271E-04 -2.710E-09 -8.200E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577510 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE064: 64. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00597 *10**21 V / m**2 V20 TOT/SRF= 0.00517 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00298 0.00000 0.00000 -0.00298 0.00000 0.00000 0.00000 -0.00298 0.00000 0.00000 -0.00298 0.00000 0.00000 0.00000 0.00597 0.00000 0.00000 0.00597 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491731E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711925E-03 :DEN : DENSITY INTEGRAL = -1069.42390673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18947 -0.44522 -0.74424 v5,v5c,v5x -1.18947 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3401 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3401 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 121 APW+lo :E0_0001: E( 0)= 0.3401 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889554 -3.3885056 -3.3884983 -0.0716155 0.3746948 :EIG00006: 0.3746984 0.3786775 0.4693942 0.4694042 2.2955983 :EIG00011: 2.2955997 2.3128605 2.7812176 2.7812207 2.8220355 :EIG00016: 2.9712372 2.9712400 3.3893620 3.3893624 3.4123149 :EIG00021: 4.1924491 5.1680475 5.1680475 5.1798614 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3401 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3401 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 131 APW+lo :E0_0001: E( 0)= 0.3401 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081838 -3.2076908 -3.2076744 -0.0437673 0.5143920 :EIG00006: 0.5144016 0.5188663 0.6454660 0.6454901 2.3072975 :EIG00011: 2.3073015 2.3228932 2.8192145 2.8192290 2.8881461 :EIG00016: 3.0178924 3.0179067 3.4286151 3.4286164 3.4527330 :EIG00021: 4.2309152 5.2221973 5.2221973 5.2352903 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416003 -3.388552 1.00000000 :BAN00002: 2 -3.408752 -3.388499 1.00000000 :BAN00003: 3 -3.408442 -3.388295 1.00000000 :BAN00004: 4 -0.074920 0.310138 1.00000000 :BAN00005: 5 0.201877 0.386253 1.00000000 :BAN00006: 6 0.298729 0.545824 0.99969504 :BAN00007: 7 0.376051 0.546037 0.99913773 :BAN00008: 8 0.415299 0.566689 0.87630529 :BAN00009: 9 0.466420 1.224924 0.23074870 :BAN00010: 10 1.025023 2.300652 0.00000000 :BAN00011: 11 1.158817 2.311191 0.00000000 :BAN00012: 12 1.285272 2.367101 0.00000000 :BAN00013: 13 1.742936 3.318774 0.00000000 :BAN00014: 14 2.005680 3.318774 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405720056 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009480 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105888 :SUM : SUM OF EIGENVALUES = -8.302569278 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238010 -3.207735 1.00000000 :BAN00002: 2 -3.229873 -3.207675 1.00000000 :BAN00003: 3 -3.229478 -3.207490 1.00000000 :BAN00004: 4 -0.047095 0.417281 1.00000000 :BAN00005: 5 0.323962 0.522517 1.00000000 :BAN00006: 6 0.415815 0.705003 0.88192556 :BAN00007: 7 0.516019 0.705243 0.01217798 :BAN00008: 8 0.566113 0.728236 0.00000000 :BAN00009: 9 0.640553 1.262558 0.00000000 :BAN00010: 10 1.112103 2.311286 0.00000000 :BAN00011: 11 1.235950 2.323687 0.00000000 :BAN00012: 12 1.337952 2.389501 0.00000000 Energy to separate low and high energystates: -0.09709 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405720056 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003601 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510577394 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067946932 Ry :2S 001: 2S -59.055528066 Ry :2PP001: 2P* -50.845630348 Ry :2P 001: 2P -49.931414987 Ry :3S 001: 3S -5.867704686 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067576646 Ry :2S 001: 2S -58.963701980 Ry :2PP001: 2P* -50.776047647 Ry :2P 001: 2P -49.859988959 Ry :3S 001: 3S -5.681781260 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210875 0.000000 15215.134668 15222.345543 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.008 0.000 -256.009 -303.017 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492874 DN = 0.523611 TOT = 1.016485 :NTO001: CHARGE SPHERE 1 UP = 13.612403 DN = 11.369826 TOT = 24.982230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493500 DN = 0.524275 TOT = 1.017775 :OTO001: CHARGE SPHERE 1 UP = 13.612398 DN = 11.369826 TOT = 24.982225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000059 DN = 0.0000061 TOT = 0.0000120 :DIS : CHARGE DISTANCE ( 0.000006 for atom 1 spin 2) 0.000024 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52133 RMS 2.592E-06 , 4.885E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 6.192E-04 , 2.764E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 3 2.00E-01 7.38E-01 1.00E+00 1.61E+00 5.92E-01 2.00E-01 1.94E-03 1.00E+00 4 2.50E-01 4.30E-01 4.22E-01 3.02E+00 4.84E-01 1.02E+00 7.27E-03 1.00E+00 5 3.00E-01 7.38E-01 5.23E-01 2.49E+00 1.00E+00 6.09E-01 1.79E-03 1.00E+00 6 3.00E-01 8.05E-01 4.93E-01 2.64E+00 1.20E+00 3.13E-01 5.96E-04 1.00E+00 7 3.00E-01 6.79E-01 3.28E-01 2.79E+00 1.20E+00 5.85E-01 7.28E-04 1.00E+00 8 3.00E-01 4.46E-01 4.42E-01 4.26E+00 1.20E+00 3.85E-01 2.75E-04 1.00E+00 9 3.00E-01 1.18E+00 5.18E-02 3.28E+00 1.20E+00 5.14E-01 1.47E-04 1.00E+00 10 3.00E-01 7.24E-01 2.15E-01 3.31E+00 1.05E+00 2.14E-01 6.42E-05 8.00E-01 11 3.00E-01 -1.00E+00 3.32E-01 -1.00E+01 1.00E+00 1.82E-01 3.21E-05 7.20E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1084E+01 0.6469E+00 0.1684E+01 0.1280E+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : SLambda= 1.2000000 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.057930E+00 0.000000E+00 7.258107E+00 4.430403E+00 7.520076E+00 0.000000E+00 2 2.248626E+00 0.000000E+00 1.428109E+00 2.554414E+00 6.988948E+00 0.000000E+00 3 5.639639E-01 0.000000E+00 5.889094E-01 5.237399E-01 1.212590E+00 0.000000E+00 4 2.067944E-01 0.000000E+00 1.174482E-01 3.845898E-01 6.449440E-01 0.000000E+00 5 1.967149E-02 0.000000E+00 4.430121E-03 8.688665E-02 1.288459E-01 0.000000E+00 6 5.326590E-03 0.000000E+00 1.820095E-03 1.568468E-02 2.206425E-02 0.000000E+00 7 1.459733E-05 0.000000E+00 1.686412E-04 4.233127E-03 6.431594E-03 0.000000E+00 8 9.635838E-04 0.000000E+00 4.060648E-06 4.861837E-05 5.007512E-05 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 7.882E+00 Weight 1.000E+00 Projection 4.246E-06 :INFO : Singular value 6.711E+00 Weight 1.000E+00 Projection 1.739E-05 :INFO : Singular value 1.213E+00 Weight 1.000E+00 Projection -6.172E-06 :INFO : Singular value 6.466E-01 Weight 1.000E+00 Projection 9.625E-06 :INFO : Singular value 1.287E-01 Weight 1.000E+00 Projection 3.731E-05 :INFO : Singular value 2.210E-02 Weight 9.996E-01 Projection 5.312E-05 :INFO : Singular value 6.374E-03 Weight 9.952E-01 Projection 2.605E-04 :INFO : Singular value 5.006E-05 Weight 1.261E-02 Projection -4.697E-06 :RANK : ACTIVE 7.01/8 = 87.59 % :TRUST: Step 4.42E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 27.20 RED 0.29 PRED 0.33 NEXT 0.09 :DIRP : |MSR1|= 1.000E-05 |PRATT|= 3.464E-05 ANGLE= 131.3 DEGREES :DIRQ : |MSR1|= 1.012E-05 |PRATT|= 2.479E-05 ANGLE= 73.0 DEGREES :DIRT : |MSR1|= 1.423E-05 |PRATT|= 4.259E-05 ANGLE= 104.8 DEGREES :MIX : MSE1 REGULARIZATION: 4.43E-04 GREED: 0.3000 Newton 1.00 0.334 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493500 DN = 0.524276 TOT = 1.017776 :CTO001: CHARGE SPHERE 1 UP = 13.612400 DN = 11.369824 TOT = 24.982224 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10676681E-02 7.712E-09 -1.153E-07 :PUP002: 0 -1 -1 3.62805312E-04 3.527E-08 1.241E-08 :PUP003: 1 -1 0 1.79406197E-04 1.735E-08 9.994E-09 :PUP004: 0 0 -2 -1.87421896E-03 -2.176E-09 8.966E-09 :PUP005: 0 -2 0 -3.74977747E-03 -5.808E-09 2.675E-08 :PUP006: 1 -1 -2 -3.46205186E-03 -9.733E-09 2.076E-08 :PUP007: 1 -2 -1 -6.92523630E-03 -1.950E-08 4.671E-08 :PUP008: 0 -2 -2 -7.12380656E-04 -6.392E-09 5.894E-09 :PUP009: 2 -2 0 -3.56258768E-04 -3.000E-09 -2.597E-09 :PUP010: 0 -1 -3 2.63529429E-04 -3.247E-09 -2.690E-09 :PUP011: 0 -3 -1 2.63582716E-04 -3.093E-09 1.959E-09 :PUP012: 1 -3 0 2.63594369E-04 -3.118E-09 -2.220E-09 :PDN001: 0 0 0 1.98505051E-02 3.597E-08 -8.000E-08 :PDN002: 0 -1 -1 -3.35707585E-03 -1.417E-08 6.469E-09 :PDN003: 1 -1 0 -1.67812456E-03 -7.424E-09 2.791E-09 :PDN004: 0 0 -2 -1.64318190E-03 -3.281E-09 1.028E-08 :PDN005: 0 -2 0 -3.28572190E-03 -6.301E-09 1.963E-08 :PDN006: 1 -1 -2 -1.50958616E-03 -3.180E-09 1.309E-08 :PDN007: 1 -2 -1 -3.01971409E-03 -6.612E-09 2.591E-08 :PDN008: 0 -2 -2 -1.43044474E-04 -3.486E-10 2.678E-09 :PDN009: 2 -2 0 -7.15397968E-05 -6.661E-10 1.337E-09 :PDN010: 0 -1 -3 -2.40534552E-04 -1.310E-09 3.600E-09 :PDN011: 0 -3 -1 -2.40492840E-04 -6.482E-10 3.979E-09 :PDN012: 1 -3 0 -2.40480455E-04 -1.183E-09 3.650E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577886 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE065: 65. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00598 *10**21 V / m**2 V20 TOT/SRF= 0.00518 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00299 0.00000 0.00000 -0.00299 0.00000 0.00000 0.00000 -0.00299 0.00000 0.00000 -0.00299 0.00000 0.00000 0.00000 0.00598 0.00000 0.00000 0.00598 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491741E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711928E-03 :DEN : DENSITY INTEGRAL = -1069.42389863 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18947 -0.44522 -0.74424 v5,v5c,v5x -1.18947 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3405 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3405 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 124 APW+lo :E0_0001: E( 0)= 0.3405 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889556 -3.3885058 -3.3884986 -0.0716150 0.3746947 :EIG00006: 0.3746984 0.3786774 0.4693941 0.4694041 2.2955962 :EIG00011: 2.2955976 2.3128583 2.7812118 2.7812149 2.8220242 :EIG00016: 2.9712302 2.9712330 3.3893613 3.3893617 3.4123130 :EIG00021: 4.1924213 5.1679947 5.1679947 5.1798068 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3405 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3405 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 130 APW+lo :E0_0001: E( 0)= 0.3405 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081836 -3.2076906 -3.2076742 -0.0437670 0.5143922 :EIG00006: 0.5144018 0.5188665 0.6454662 0.6454904 2.3072953 :EIG00011: 2.3072993 2.3228908 2.8192100 2.8192245 2.8881346 :EIG00016: 3.0178836 3.0178979 3.4286143 3.4286155 3.4527309 :EIG00021: 4.2308887 5.2221453 5.2221454 5.2352366 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416003 -3.388553 1.00000000 :BAN00002: 2 -3.408752 -3.388499 1.00000000 :BAN00003: 3 -3.408442 -3.388295 1.00000000 :BAN00004: 4 -0.074920 0.310138 1.00000000 :BAN00005: 5 0.201877 0.386253 1.00000000 :BAN00006: 6 0.298729 0.545824 0.99969511 :BAN00007: 7 0.376051 0.546037 0.99913791 :BAN00008: 8 0.415299 0.566689 0.87631188 :BAN00009: 9 0.466420 1.224924 0.23075023 :BAN00010: 10 1.025024 2.300650 0.00000000 :BAN00011: 11 1.158817 2.311189 0.00000000 :BAN00012: 12 1.285271 2.367098 0.00000000 :BAN00013: 13 1.742937 3.318768 0.00000000 :BAN00014: 14 2.005675 3.318768 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405726113 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009473 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105896 :SUM : SUM OF EIGENVALUES = -8.302565388 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238010 -3.207735 1.00000000 :BAN00002: 2 -3.229873 -3.207675 1.00000000 :BAN00003: 3 -3.229478 -3.207490 1.00000000 :BAN00004: 4 -0.047094 0.417281 1.00000000 :BAN00005: 5 0.323962 0.522517 1.00000000 :BAN00006: 6 0.415816 0.705003 0.88192655 :BAN00007: 7 0.516019 0.705244 0.01217832 :BAN00008: 8 0.566113 0.728237 0.00000000 :BAN00009: 9 0.640553 1.262558 0.00000000 :BAN00010: 10 1.112103 2.311284 0.00000000 :BAN00011: 11 1.235950 2.323685 0.00000000 :BAN00012: 12 1.337951 2.389498 0.00000000 Energy to separate low and high energystates: -0.09709 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405726113 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003607 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894106 :SUM : SUM OF EIGENVALUES = -8.510575497 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067948303 Ry :2S 001: 2S -59.055528803 Ry :2PP001: 2P* -50.845631156 Ry :2P 001: 2P -49.931415789 Ry :3S 001: 3S -5.867704975 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067578012 Ry :2S 001: 2S -58.963702505 Ry :2PP001: 2P* -50.776048294 Ry :2P 001: 2P -49.859989596 Ry :3S 001: 3S -5.681781123 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210836 0.000000 15215.134687 15222.345523 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.009 -303.019 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492874 DN = 0.523611 TOT = 1.016485 :NTO001: CHARGE SPHERE 1 UP = 13.612412 DN = 11.369828 TOT = 24.982240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493500 DN = 0.524276 TOT = 1.017776 :OTO001: CHARGE SPHERE 1 UP = 13.612400 DN = 11.369824 TOT = 24.982224 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000124 DN = 0.0000044 TOT = 0.0000168 :DIS : CHARGE DISTANCE ( 0.000012 for atom 1 spin 1) 0.000034 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52133 RMS 8.224E-06 , 1.550E-03 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.079E-03 , 4.815E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 4 2.50E-01 4.30E-01 4.22E-01 3.02E+00 4.84E-01 1.02E+00 7.27E-03 1.00E+00 5 3.00E-01 7.38E-01 5.23E-01 2.49E+00 1.00E+00 6.09E-01 1.79E-03 1.00E+00 6 3.00E-01 8.05E-01 4.93E-01 2.64E+00 1.20E+00 3.13E-01 5.96E-04 1.00E+00 7 3.00E-01 6.79E-01 3.28E-01 2.79E+00 1.20E+00 5.85E-01 7.28E-04 1.00E+00 8 3.00E-01 4.46E-01 4.42E-01 4.26E+00 1.20E+00 3.85E-01 2.75E-04 1.00E+00 9 3.00E-01 1.18E+00 5.18E-02 3.28E+00 1.20E+00 5.14E-01 1.47E-04 1.00E+00 10 3.00E-01 7.24E-01 2.15E-01 3.31E+00 1.05E+00 2.14E-01 6.42E-05 8.00E-01 11 3.00E-01 2.85E-01 3.32E-01 4.42E+00 1.20E+00 1.82E-01 3.21E-05 7.20E-01 12 3.00E-01 -1.00E+00 8.84E-02 -1.00E+01 1.00E+00 3.34E-01 1.42E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1144E+01 0.6716E+00 0.1692E+01 0.1460E+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : SLambda= 1.2000000 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.238625E+00 0.000000E+00 7.978470E+00 3.743113E+00 7.663417E+00 0.000000E+00 2 2.345746E+00 0.000000E+00 1.951914E+00 2.774954E+00 6.700698E+00 0.000000E+00 3 4.251261E-01 0.000000E+00 3.764811E-01 7.169368E-01 1.170805E+00 0.000000E+00 4 1.495375E-01 0.000000E+00 1.034216E-01 5.391436E-01 7.655110E-01 0.000000E+00 5 1.091155E-01 0.000000E+00 5.418922E-02 1.391551E-01 2.867125E-01 0.000000E+00 6 1.338990E-05 0.000000E+00 3.231998E-03 8.026421E-02 1.396686E-01 0.000000E+00 7 7.294886E-03 7.741630E-04 6.938591E-04 6.309427E-03 3.689292E-05 0.000000E+00 8 7.294886E-03 -7.741630E-04 2.139687E-06 1.236404E-04 1.245490E-02 0.000000E+00 :INFO : Singular value 8.125E+00 Weight 1.000E+00 Projection -1.261E-05 :INFO : Singular value 6.447E+00 Weight 1.000E+00 Projection -4.516E-05 :INFO : Singular value 1.174E+00 Weight 1.000E+00 Projection -7.822E-06 :INFO : Singular value 7.743E-01 Weight 1.000E+00 Projection 4.002E-05 :INFO : Singular value 2.917E-01 Weight 1.000E+00 Projection 1.224E-05 :INFO : Singular value 1.334E-01 Weight 1.000E+00 Projection 2.045E-05 :INFO : Singular value 1.251E-02 Weight 9.991E-01 Projection 2.023E-04 :INFO : Singular value 3.654E-05 Weight 9.439E-03 Projection -1.803E-06 :RANK : ACTIVE 7.01/8 = 87.61 % :DLIM : Beta Active 7.240E-01 :TRUST: Step 2.27E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 21.73 RED 2.63 PRED 0.09 NEXT 0.28 BETA 0.72 :DIRP : |MSR1|= 2.382E-05 |PRATT|= 8.780E-05 ANGLE= 5.9 DEGREES :DIRQ : |MSR1|= 1.582E-05 |PRATT|= 4.317E-05 ANGLE= 46.6 DEGREES :DIRT : |MSR1|= 2.859E-05 |PRATT|= 9.784E-05 ANGLE= 24.3 DEGREES :MIX : MSE1 REGULARIZATION: 3.74E-04 GREED: 0.2668 Newton 1.00 0.292 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493498 DN = 0.524273 TOT = 1.017771 :CTO001: CHARGE SPHERE 1 UP = 13.612403 DN = 11.369825 TOT = 24.982229 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10675813E-02 -8.673E-08 -3.300E-07 :PUP002: 0 -1 -1 3.62813920E-04 8.608E-09 -1.735E-08 :PUP003: 1 -1 0 1.79413611E-04 7.414E-09 -4.328E-09 :PUP004: 0 0 -2 -1.87421510E-03 3.865E-09 2.795E-08 :PUP005: 0 -2 0 -3.74976369E-03 1.378E-08 6.653E-08 :PUP006: 1 -1 -2 -3.46204435E-03 7.510E-09 6.410E-08 :PUP007: 1 -2 -1 -6.92521841E-03 1.789E-08 1.336E-07 :PUP008: 0 -2 -2 -7.12379389E-04 1.267E-09 1.729E-08 :PUP009: 2 -2 0 -3.56261493E-04 -2.725E-09 2.769E-09 :PUP010: 0 -1 -3 2.63522428E-04 -7.001E-09 -4.406E-09 :PUP011: 0 -3 -1 2.63578330E-04 -4.386E-09 1.935E-10 :PUP012: 1 -3 0 2.63587580E-04 -6.789E-09 -4.067E-09 :PDN001: 0 0 0 1.98504192E-02 -8.598E-08 -3.018E-07 :PDN002: 0 -1 -1 -3.35706252E-03 1.333E-08 4.951E-08 :PDN003: 1 -1 0 -1.67812078E-03 3.775E-09 2.558E-08 :PDN004: 0 0 -2 -1.64317500E-03 6.896E-09 2.908E-08 :PDN005: 0 -2 0 -3.28571301E-03 8.889E-09 5.779E-08 :PDN006: 1 -1 -2 -1.50958206E-03 4.103E-09 3.291E-08 :PDN007: 1 -2 -1 -3.01970658E-03 7.506E-09 6.606E-08 :PDN008: 0 -2 -2 -1.43045500E-04 -1.026E-09 5.648E-09 :PDN009: 2 -2 0 -7.15386059E-05 1.191E-09 3.123E-09 :PDN010: 0 -1 -3 -2.40536476E-04 -1.924E-09 8.100E-09 :PDN011: 0 -3 -1 -2.40495567E-04 -2.727E-09 7.838E-09 :PDN012: 1 -3 0 -2.40482268E-04 -1.814E-09 7.923E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577346 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE066: 66. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00595 *10**21 V / m**2 V20 TOT/SRF= 0.00515 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00297 0.00000 0.00000 -0.00297 0.00000 0.00000 0.00000 -0.00297 0.00000 0.00000 -0.00297 0.00000 0.00000 0.00000 0.00595 0.00000 0.00000 0.00595 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491750E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711935E-03 :DEN : DENSITY INTEGRAL = -1069.42390269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889560 -3.3885062 -3.3884989 -0.0716168 0.3746939 :EIG00006: 0.3746976 0.3786766 0.4693935 0.4694034 2.2955940 :EIG00011: 2.2955954 2.3128560 2.7812093 2.7812123 2.8220211 :EIG00016: 2.9712276 2.9712304 3.3893596 3.3893600 3.4123111 :EIG00021: 4.1924164 5.1679868 5.1679868 5.1797987 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081838 -3.2076907 -3.2076744 -0.0437688 0.5143917 :EIG00006: 0.5144011 0.5188659 0.6454657 0.6454898 2.3072931 :EIG00011: 2.3072971 2.3228886 2.8192077 2.8192221 2.8881316 :EIG00016: 3.0178809 3.0178951 3.4286126 3.4286139 3.4527291 :EIG00021: 4.2308839 5.2221376 5.2221376 5.2352287 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416004 -3.388553 1.00000000 :BAN00002: 2 -3.408752 -3.388500 1.00000000 :BAN00003: 3 -3.408443 -3.388296 1.00000000 :BAN00004: 4 -0.074922 0.310137 1.00000000 :BAN00005: 5 0.201876 0.386253 1.00000000 :BAN00006: 6 0.298728 0.545823 0.99969505 :BAN00007: 7 0.376050 0.546036 0.99913776 :BAN00008: 8 0.415298 0.566688 0.87630618 :BAN00009: 9 0.466419 1.224922 0.23074908 :BAN00010: 10 1.025022 2.300647 0.00000000 :BAN00011: 11 1.158815 2.311187 0.00000000 :BAN00012: 12 1.285269 2.367096 0.00000000 :BAN00013: 13 1.742935 3.318765 0.00000000 :BAN00014: 14 2.005673 3.318765 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405713576 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009476 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105889 :SUM : SUM OF EIGENVALUES = -8.302574977 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238010 -3.207736 1.00000000 :BAN00002: 2 -3.229873 -3.207675 1.00000000 :BAN00003: 3 -3.229478 -3.207490 1.00000000 :BAN00004: 4 -0.047096 0.417280 1.00000000 :BAN00005: 5 0.323961 0.522516 1.00000000 :BAN00006: 6 0.415815 0.705003 0.88192571 :BAN00007: 7 0.516019 0.705243 0.01217774 :BAN00008: 8 0.566112 0.728236 0.00000000 :BAN00009: 9 0.640552 1.262556 0.00000000 :BAN00010: 10 1.112102 2.311281 0.00000000 :BAN00011: 11 1.235949 2.323682 0.00000000 :BAN00012: 12 1.337950 2.389496 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405713576 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003580 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510579933 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067946294 Ry :2S 001: 2S -59.055527694 Ry :2PP001: 2P* -50.845629916 Ry :2P 001: 2P -49.931414560 Ry :3S 001: 3S -5.867705284 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067575994 Ry :2S 001: 2S -58.963701308 Ry :2PP001: 2P* -50.776046985 Ry :2P 001: 2P -49.859988297 Ry :3S 001: 3S -5.681781227 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210838 0.000000 15215.134650 15222.345488 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016486 :NTO001: CHARGE SPHERE 1 UP = 13.612404 DN = 11.369825 TOT = 24.982229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493498 DN = 0.524273 TOT = 1.017771 :OTO001: CHARGE SPHERE 1 UP = 13.612403 DN = 11.369825 TOT = 24.982229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000082 DN = 0.0000078 TOT = 0.0000160 :DIS : CHARGE DISTANCE ( 0.000008 for atom 1 spin 1) 0.000032 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.114E-06 , 2.099E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 5.392E-04 , 2.407E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 4 2.50E-01 4.30E-01 4.22E-01 3.02E+00 4.84E-01 1.02E+00 7.27E-03 1.00E+00 5 3.00E-01 7.38E-01 5.23E-01 2.49E+00 1.00E+00 6.09E-01 1.79E-03 1.00E+00 6 3.00E-01 8.05E-01 4.93E-01 2.64E+00 1.20E+00 3.13E-01 5.96E-04 1.00E+00 7 3.00E-01 6.79E-01 3.28E-01 2.79E+00 1.20E+00 5.85E-01 7.28E-04 1.00E+00 8 3.00E-01 4.46E-01 4.42E-01 4.26E+00 1.20E+00 3.85E-01 2.75E-04 1.00E+00 9 3.00E-01 1.18E+00 5.18E-02 3.28E+00 1.20E+00 5.14E-01 1.47E-04 1.00E+00 10 3.00E-01 7.24E-01 2.15E-01 3.31E+00 1.05E+00 2.14E-01 6.42E-05 8.00E-01 11 3.00E-01 2.85E-01 3.32E-01 4.42E+00 1.20E+00 1.82E-01 3.21E-05 7.20E-01 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 -1.00E+00 2.77E-01 -1.00E+01 1.00E+00 2.92E-01 2.86E-05 7.24E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1013E+01 0.7871E+00 0.1823E+01 0.1045E+01 :INFO : Number of Memory Steps 9 Skipping 3 :INFO : SLambda= 1.0912627 Max 1.0912627 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.376100E+00 3.044983E-01 6.400069E+00 5.865723E+00 9.297165E+00 0.000000E+00 2 3.376100E+00 -3.044983E-01 2.288832E+00 2.234025E+00 6.131507E+00 0.000000E+00 3 3.660227E-01 0.000000E+00 3.460894E-01 4.876953E-01 8.965007E-01 0.000000E+00 4 1.526855E-01 0.000000E+00 1.277339E-01 2.395873E-01 4.041754E-01 0.000000E+00 5 8.859615E-02 0.000000E+00 6.644928E-02 1.073502E-01 2.082981E-01 0.000000E+00 6 7.219975E-03 0.000000E+00 2.267418E-03 4.371840E-02 7.504999E-02 0.000000E+00 7 6.818845E-03 0.000000E+00 6.255428E-04 2.163983E-02 3.352600E-02 0.000000E+00 8 6.288403E-06 0.000000E+00 1.191956E-05 2.267043E-04 6.175470E-05 0.000000E+00 9 4.786717E-05 0.000000E+00 1.237092E-06 3.481566E-05 2.480247E-04 0.000000E+00 :INFO : Singular value 9.497E+00 Weight 1.000E+00 Projection -3.203E-06 :INFO : Singular value 6.045E+00 Weight 1.000E+00 Projection -8.415E-07 :INFO : Singular value 8.974E-01 Weight 1.000E+00 Projection 9.619E-06 :INFO : Singular value 4.044E-01 Weight 1.000E+00 Projection 1.760E-05 :INFO : Singular value 2.104E-01 Weight 1.000E+00 Projection 1.199E-06 :INFO : Singular value 7.584E-02 Weight 9.999E-01 Projection -7.053E-05 :INFO : Singular value 3.264E-02 Weight 9.997E-01 Projection -6.249E-05 :INFO : Singular value 2.771E-04 Weight 1.825E-01 Projection 3.825E-05 :INFO : Singular value 5.515E-05 Weight 8.761E-03 Projection -1.153E-06 :RANK : ACTIVE 7.19/9 = 79.90 % :TRUST: Step 4.01E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 21.48 RED 0.25 PRED 0.28 NEXT 0.12 :DIRP : |MSR1|= 1.036E-05 |PRATT|= 1.175E-05 ANGLE= 29.5 DEGREES :DIRQ : |MSR1|= 9.186E-06 |PRATT|= 2.158E-05 ANGLE= 62.7 DEGREES :DIRT : |MSR1|= 1.385E-05 |PRATT|= 2.457E-05 ANGLE= 54.6 DEGREES :MIX : MSE1 REGULARIZATION: 5.87E-04 GREED: 0.2980 Newton 1.00 0.563 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493497 DN = 0.524273 TOT = 1.017770 :CTO001: CHARGE SPHERE 1 UP = 13.612405 DN = 11.369825 TOT = 24.982230 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10675411E-02 -4.024E-08 -4.465E-08 :PUP002: 0 -1 -1 3.62813431E-04 -4.893E-10 -3.798E-08 :PUP003: 1 -1 0 1.79415066E-04 1.454E-09 -1.740E-08 :PUP004: 0 0 -2 -1.87421241E-03 2.685E-09 9.633E-09 :PUP005: 0 -2 0 -3.74975471E-03 8.980E-09 2.371E-08 :PUP006: 1 -1 -2 -3.46203755E-03 6.809E-09 2.890E-08 :PUP007: 1 -2 -1 -6.92520301E-03 1.539E-08 6.033E-08 :PUP008: 0 -2 -2 -7.12376866E-04 2.523E-09 1.319E-08 :PUP009: 2 -2 0 -3.56262219E-04 -7.256E-10 4.063E-09 :PUP010: 0 -1 -3 2.63520888E-04 -1.540E-09 8.931E-09 :PUP011: 0 -3 -1 2.63578329E-04 -1.497E-12 1.094E-08 :PUP012: 1 -3 0 2.63586153E-04 -1.427E-09 9.072E-09 :PDN001: 0 0 0 1.98503841E-02 -3.503E-08 -2.436E-08 :PDN002: 0 -1 -1 -3.35705808E-03 4.442E-09 -2.491E-09 :PDN003: 1 -1 0 -1.67811962E-03 1.157E-09 -7.427E-10 :PDN004: 0 0 -2 -1.64317016E-03 4.846E-09 1.088E-08 :PDN005: 0 -2 0 -3.28570530E-03 7.709E-09 2.215E-08 :PDN006: 1 -1 -2 -1.50957810E-03 3.962E-09 1.693E-08 :PDN007: 1 -2 -1 -3.01969893E-03 7.647E-09 3.385E-08 :PDN008: 0 -2 -2 -1.43045625E-04 -1.246E-10 4.108E-09 :PDN009: 2 -2 0 -7.15379533E-05 6.526E-10 1.906E-09 :PDN010: 0 -1 -3 -2.40535591E-04 8.847E-10 8.686E-09 :PDN011: 0 -3 -1 -2.40495044E-04 5.235E-10 8.768E-09 :PDN012: 1 -3 0 -2.40481358E-04 9.105E-10 8.650E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577802 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE067: 67. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491747E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711931E-03 :DEN : DENSITY INTEGRAL = -1069.42388489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889566 -3.3885068 -3.3884996 -0.0716176 0.3746933 :EIG00006: 0.3746970 0.3786760 0.4693929 0.4694028 2.2955931 :EIG00011: 2.2955945 2.3128552 2.7812084 2.7812114 2.8220202 :EIG00016: 2.9712267 2.9712295 3.3893588 3.3893592 3.4123103 :EIG00021: 4.1924152 5.1679853 5.1679853 5.1797972 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081842 -3.2076911 -3.2076749 -0.0437696 0.5143912 :EIG00006: 0.5144006 0.5188654 0.6454652 0.6454892 2.3072922 :EIG00011: 2.3072962 2.3228877 2.8192068 2.8192212 2.8881307 :EIG00016: 3.0178800 3.0178942 3.4286119 3.4286131 3.4527283 :EIG00021: 4.2308828 5.2221362 5.2221362 5.2352272 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416004 -3.388554 1.00000000 :BAN00002: 2 -3.408753 -3.388501 1.00000000 :BAN00003: 3 -3.408443 -3.388296 1.00000000 :BAN00004: 4 -0.074923 0.310136 1.00000000 :BAN00005: 5 0.201875 0.386252 1.00000000 :BAN00006: 6 0.298727 0.545822 0.99969505 :BAN00007: 7 0.376049 0.546036 0.99913776 :BAN00008: 8 0.415298 0.566688 0.87630648 :BAN00009: 9 0.466418 1.224922 0.23074921 :BAN00010: 10 1.025021 2.300646 0.00000000 :BAN00011: 11 1.158815 2.311186 0.00000000 :BAN00012: 12 1.285269 2.367095 0.00000000 :BAN00013: 13 1.742935 3.318764 0.00000000 :BAN00014: 14 2.005672 3.318764 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405707502 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009481 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105889 :SUM : SUM OF EIGENVALUES = -8.302580064 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238010 -3.207736 1.00000000 :BAN00002: 2 -3.229873 -3.207675 1.00000000 :BAN00003: 3 -3.229478 -3.207491 1.00000000 :BAN00004: 4 -0.047097 0.417279 1.00000000 :BAN00005: 5 0.323960 0.522516 1.00000000 :BAN00006: 6 0.415814 0.705003 0.88192569 :BAN00007: 7 0.516018 0.705243 0.01217766 :BAN00008: 8 0.566112 0.728236 0.00000000 :BAN00009: 9 0.640552 1.262555 0.00000000 :BAN00010: 10 1.112101 2.311281 0.00000000 :BAN00011: 11 1.235948 2.323681 0.00000000 :BAN00012: 12 1.337949 2.389495 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405707502 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003560 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510583166 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067947299 Ry :2S 001: 2S -59.055528489 Ry :2PP001: 2P* -50.845630736 Ry :2P 001: 2P -49.931415378 Ry :3S 001: 3S -5.867705895 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067577000 Ry :2S 001: 2S -58.963702021 Ry :2PP001: 2P* -50.776047744 Ry :2P 001: 2P -49.859989052 Ry :3S 001: 3S -5.681781662 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210839 0.000000 15215.134655 15222.345494 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612404 DN = 11.369825 TOT = 24.982229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493497 DN = 0.524273 TOT = 1.017770 :OTO001: CHARGE SPHERE 1 UP = 13.612405 DN = 11.369825 TOT = 24.982230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000083 DN = 0.0000071 TOT = 0.0000154 :DIS : CHARGE DISTANCE ( 0.000008 for atom 1 spin 1) 0.000031 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 5.693E-07 , 1.073E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 4.782E-04 , 2.134E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 6 3.00E-01 8.05E-01 4.93E-01 2.64E+00 1.20E+00 3.13E-01 5.96E-04 1.00E+00 7 3.00E-01 6.79E-01 3.28E-01 2.79E+00 1.20E+00 5.85E-01 7.28E-04 1.00E+00 8 3.00E-01 4.46E-01 4.42E-01 4.26E+00 1.20E+00 3.85E-01 2.75E-04 1.00E+00 9 3.00E-01 1.18E+00 5.18E-02 3.28E+00 1.20E+00 5.14E-01 1.47E-04 1.00E+00 10 3.00E-01 7.24E-01 2.15E-01 3.31E+00 1.05E+00 2.14E-01 6.42E-05 8.00E-01 11 3.00E-01 2.85E-01 3.32E-01 4.42E+00 1.20E+00 1.82E-01 3.21E-05 7.20E-01 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 -1.00E+00 1.16E-01 -1.00E+01 1.00E+00 5.63E-01 1.38E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.8697E+00 0.7780E+00 0.1845E+01 0.8697E+00 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : SLambda= 0.7769723 Max 1.2852706 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.638948E+00 0.000000E+00 4.097543E+00 6.768815E+00 1.033393E+01 0.000000E+00 2 1.087243E+00 0.000000E+00 1.752886E+00 6.796839E-01 1.536743E+00 0.000000E+00 3 1.453373E-01 0.000000E+00 1.162310E-01 3.005320E-01 4.088371E-01 0.000000E+00 4 6.098546E-02 0.000000E+00 5.199092E-02 1.300937E-01 1.735582E-01 0.000000E+00 5 5.806295E-02 0.000000E+00 2.879466E-02 9.952968E-02 1.735582E-01 0.000000E+00 6 7.608849E-03 0.000000E+00 2.790096E-03 2.022143E-02 3.242028E-02 0.000000E+00 7 5.934060E-04 0.000000E+00 2.624942E-04 8.333695E-04 1.379618E-03 0.000000E+00 8 1.352607E-04 0.000000E+00 7.838845E-05 2.909597E-04 5.656068E-04 0.000000E+00 :INFO : Singular value 1.040E+01 Weight 1.000E+00 Projection -1.259E-06 :INFO : Singular value 1.536E+00 Weight 1.000E+00 Projection -2.739E-06 :INFO : Singular value 4.094E-01 Weight 1.000E+00 Projection -1.770E-05 :INFO : Singular value 1.883E-01 Weight 1.000E+00 Projection -1.675E-05 :INFO : Singular value 1.606E-01 Weight 1.000E+00 Projection 4.285E-05 :INFO : Singular value 3.239E-02 Weight 9.996E-01 Projection 3.219E-05 :INFO : Singular value 1.413E-03 Weight 8.133E-01 Projection -1.860E-05 :INFO : Singular value 5.467E-04 Weight 3.948E-01 Projection -4.882E-05 :RANK : ACTIVE 7.21/8 = 90.09 % :DLIM : Beta Active 7.258E-01 :TRUST: Step 2.93E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 21.15 RED 0.82 PRED 0.12 NEXT 0.29 BETA 0.73 :DIRP : |MSR1|= 4.063E-06 |PRATT|= 5.916E-06 ANGLE= 50.3 DEGREES :DIRQ : |MSR1|= 7.822E-06 |PRATT|= 1.914E-05 ANGLE= 30.3 DEGREES :DIRT : |MSR1|= 8.814E-06 |PRATT|= 2.003E-05 ANGLE= 35.0 DEGREES :MIX : MSD1 REGULARIZATION: 6.77E-04 GREED: 0.3000 Newton 1.00 0.440 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493497 DN = 0.524273 TOT = 1.017769 :CTO001: CHARGE SPHERE 1 UP = 13.612406 DN = 11.369825 TOT = 24.982231 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10675256E-02 -1.551E-08 -5.253E-09 :PUP002: 0 -1 -1 3.62799554E-04 -1.388E-08 -3.755E-08 :PUP003: 1 -1 0 1.79408095E-04 -6.971E-09 -1.884E-08 :PUP004: 0 0 -2 -1.87420781E-03 4.601E-09 7.440E-09 :PUP005: 0 -2 0 -3.74974500E-03 9.712E-09 1.554E-08 :PUP006: 1 -1 -2 -3.46202529E-03 1.226E-08 2.268E-08 :PUP007: 1 -2 -1 -6.92517804E-03 2.498E-08 4.604E-08 :PUP008: 0 -2 -2 -7.12371593E-04 5.273E-09 1.073E-08 :PUP009: 2 -2 0 -3.56259956E-04 2.262E-09 4.827E-09 :PUP010: 0 -1 -3 2.63525624E-04 4.736E-09 1.040E-08 :PUP011: 0 -3 -1 2.63583372E-04 5.044E-09 1.087E-08 :PUP012: 1 -3 0 2.63590912E-04 4.759E-09 1.044E-08 :PDN001: 0 0 0 1.98503798E-02 -4.311E-09 1.142E-08 :PDN002: 0 -1 -1 -3.35705688E-03 1.199E-09 -7.631E-09 :PDN003: 1 -1 0 -1.67811949E-03 1.307E-10 -4.350E-09 :PDN004: 0 0 -2 -1.64316531E-03 4.848E-09 7.768E-09 :PDN005: 0 -2 0 -3.28569600E-03 9.301E-09 1.532E-08 :PDN006: 1 -1 -2 -1.50957118E-03 6.921E-09 1.361E-08 :PDN007: 1 -2 -1 -3.01968536E-03 1.358E-08 2.688E-08 :PDN008: 0 -2 -2 -1.43044065E-04 1.559E-09 3.627E-09 :PDN009: 2 -2 0 -7.15371316E-05 8.217E-10 1.712E-09 :PDN010: 0 -1 -3 -2.40531350E-04 4.241E-09 8.064E-09 :PDN011: 0 -3 -1 -2.40490758E-04 4.286E-09 8.250E-09 :PDN012: 1 -3 0 -2.40477041E-04 4.317E-09 8.180E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577783 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE068: 68. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491730E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711915E-03 :DEN : DENSITY INTEGRAL = -1069.42385040 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889572 -3.3885074 -3.3885002 -0.0716178 0.3746928 :EIG00006: 0.3746965 0.3786755 0.4693924 0.4694022 2.2955930 :EIG00011: 2.2955944 2.3128550 2.7812082 2.7812112 2.8220200 :EIG00016: 2.9712264 2.9712292 3.3893585 3.3893588 3.4123100 :EIG00021: 4.1924150 5.1679852 5.1679852 5.1797970 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081848 -3.2076917 -3.2076755 -0.0437698 0.5143908 :EIG00006: 0.5144001 0.5188649 0.6454647 0.6454887 2.3072920 :EIG00011: 2.3072960 2.3228875 2.8192066 2.8192210 2.8881304 :EIG00016: 3.0178798 3.0178940 3.4286116 3.4286128 3.4527280 :EIG00021: 4.2308826 5.2221360 5.2221361 5.2352271 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416005 -3.388554 1.00000000 :BAN00002: 2 -3.408754 -3.388501 1.00000000 :BAN00003: 3 -3.408444 -3.388297 1.00000000 :BAN00004: 4 -0.074923 0.310136 1.00000000 :BAN00005: 5 0.201875 0.386251 1.00000000 :BAN00006: 6 0.298727 0.545822 0.99969511 :BAN00007: 7 0.376049 0.546035 0.99913790 :BAN00008: 8 0.415297 0.566687 0.87631161 :BAN00009: 9 0.466418 1.224921 0.23075047 :BAN00010: 10 1.025021 2.300646 0.00000000 :BAN00011: 11 1.158814 2.311186 0.00000000 :BAN00012: 12 1.285268 2.367095 0.00000000 :BAN00013: 13 1.742934 3.318764 0.00000000 :BAN00014: 14 2.005672 3.318764 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405708087 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009481 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302580632 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238011 -3.207737 1.00000000 :BAN00002: 2 -3.229874 -3.207676 1.00000000 :BAN00003: 3 -3.229479 -3.207491 1.00000000 :BAN00004: 4 -0.047097 0.417279 1.00000000 :BAN00005: 5 0.323960 0.522515 1.00000000 :BAN00006: 6 0.415814 0.705002 0.88192683 :BAN00007: 7 0.516018 0.705242 0.01217809 :BAN00008: 8 0.566111 0.728235 0.00000000 :BAN00009: 9 0.640551 1.262555 0.00000000 :BAN00010: 10 1.112101 2.311280 0.00000000 :BAN00011: 11 1.235948 2.323681 0.00000000 :BAN00012: 12 1.337949 2.389495 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405708087 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003557 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894106 :SUM : SUM OF EIGENVALUES = -8.510585062 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067950974 Ry :2S 001: 2S -59.055530739 Ry :2PP001: 2P* -50.845633177 Ry :2P 001: 2P -49.931417802 Ry :3S 001: 3S -5.867706559 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067580691 Ry :2S 001: 2S -58.963704238 Ry :2PP001: 2P* -50.776050165 Ry :2P 001: 2P -49.859991455 Ry :3S 001: 3S -5.681782282 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210838 0.000000 15215.134698 15222.345535 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369827 TOT = 24.982238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493497 DN = 0.524273 TOT = 1.017769 :OTO001: CHARGE SPHERE 1 UP = 13.612406 DN = 11.369825 TOT = 24.982231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000056 DN = 0.0000029 TOT = 0.0000085 :DIS : CHARGE DISTANCE ( 0.000006 for atom 1 spin 1) 0.000017 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.925E-06 , 7.398E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 4.572E-04 , 2.041E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 7 3.00E-01 6.79E-01 3.28E-01 2.79E+00 1.20E+00 5.85E-01 7.28E-04 1.00E+00 8 3.00E-01 4.46E-01 4.42E-01 4.26E+00 1.20E+00 3.85E-01 2.75E-04 1.00E+00 9 3.00E-01 1.18E+00 5.18E-02 3.28E+00 1.20E+00 5.14E-01 1.47E-04 1.00E+00 10 3.00E-01 7.24E-01 2.15E-01 3.31E+00 1.05E+00 2.14E-01 6.42E-05 8.00E-01 11 3.00E-01 2.85E-01 3.32E-01 4.42E+00 1.20E+00 1.82E-01 3.21E-05 7.20E-01 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 -1.00E+00 2.93E-01 -1.00E+01 1.00E+00 4.40E-01 8.81E-06 7.26E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9570E+00 0.8271E+00 0.1892E+01 0.1042E+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : SLambda= 1.0818108 Max 1.0818108 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.249500E+00 0.000000E+00 6.473026E+00 5.960260E+00 8.878941E+00 0.000000E+00 2 3.638373E-01 0.000000E+00 5.369861E-01 1.345864E+00 2.108564E+00 0.000000E+00 3 1.309551E-01 9.985640E-02 1.722753E-01 2.908872E-01 7.001513E-01 0.000000E+00 4 1.309551E-01 -9.985640E-02 8.782558E-02 2.531608E-01 3.821735E-01 0.000000E+00 5 1.556007E-01 0.000000E+00 5.521127E-02 1.334042E-01 2.677268E-01 0.000000E+00 6 3.601391E-03 0.000000E+00 7.088904E-04 1.558997E-02 2.595839E-02 0.000000E+00 7 1.567640E-04 0.000000E+00 2.682272E-04 7.047669E-04 1.873905E-03 0.000000E+00 8 8.659273E-04 0.000000E+00 1.283775E-04 1.299179E-04 2.283482E-04 0.000000E+00 :INFO : Singular value 1.011E+01 Weight 1.000E+00 Projection 1.523E-05 :INFO : Singular value 1.891E+00 Weight 1.000E+00 Projection 3.657E-06 :INFO : Singular value 7.001E-01 Weight 1.000E+00 Projection 5.249E-06 :INFO : Singular value 3.947E-01 Weight 1.000E+00 Projection -6.112E-06 :INFO : Singular value 2.683E-01 Weight 1.000E+00 Projection 3.982E-05 :INFO : Singular value 2.510E-02 Weight 9.994E-01 Projection 4.028E-05 :INFO : Singular value 1.886E-03 Weight 9.092E-01 Projection 6.608E-05 :INFO : Singular value 2.221E-04 Weight 1.219E-01 Projection -1.258E-05 :RANK : ACTIVE 7.03/8 = 87.88 % :DLIM : Beta Active 6.532E-01 :TRUST: Step 1.87E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 20.20 RED 2.16 PRED 0.29 NEXT 0.35 BETA 0.65 :DIRP : |MSR1|= 4.310E-06 |PRATT|= 3.896E-05 ANGLE= 6.9 DEGREES :DIRQ : |MSR1|= 2.709E-06 |PRATT|= 1.830E-05 ANGLE= 36.2 DEGREES :DIRT : |MSR1|= 5.091E-06 |PRATT|= 4.304E-05 ANGLE= 19.4 DEGREES :MIX : MSE1 REGULARIZATION: 5.96E-04 GREED: 0.2546 Newton 1.00 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017769 :CTO001: CHARGE SPHERE 1 UP = 13.612406 DN = 11.369825 TOT = 24.982231 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10675081E-02 -1.751E-08 -1.574E-07 :PUP002: 0 -1 -1 3.62794533E-04 -5.020E-09 -1.923E-08 :PUP003: 1 -1 0 1.79405829E-04 -2.266E-09 -9.566E-09 :PUP004: 0 0 -2 -1.87420522E-03 2.592E-09 1.619E-08 :PUP005: 0 -2 0 -3.74973961E-03 5.387E-09 3.268E-08 :PUP006: 1 -1 -2 -3.46201930E-03 5.986E-09 3.612E-08 :PUP007: 1 -2 -1 -6.92516578E-03 1.226E-08 7.255E-08 :PUP008: 0 -2 -2 -7.12369799E-04 1.795E-09 8.735E-09 :PUP009: 2 -2 0 -3.56259184E-04 7.724E-10 4.116E-09 :PUP010: 0 -1 -3 2.63526548E-04 9.240E-10 6.421E-10 :PUP011: 0 -3 -1 2.63584421E-04 1.049E-09 8.843E-10 :PUP012: 1 -3 0 2.63591841E-04 9.292E-10 6.806E-10 :PDN001: 0 0 0 1.98503650E-02 -1.481E-08 -1.431E-07 :PDN002: 0 -1 -1 -3.35705520E-03 1.679E-09 1.858E-08 :PDN003: 1 -1 0 -1.67811896E-03 5.377E-10 8.992E-09 :PDN004: 0 0 -2 -1.64316244E-03 2.869E-09 1.533E-08 :PDN005: 0 -2 0 -3.28569063E-03 5.368E-09 3.048E-08 :PDN006: 1 -1 -2 -1.50956797E-03 3.202E-09 1.883E-08 :PDN007: 1 -2 -1 -3.01967914E-03 6.219E-09 3.750E-08 :PDN008: 0 -2 -2 -1.43043465E-04 6.003E-10 3.756E-09 :PDN009: 2 -2 0 -7.15367803E-05 3.513E-10 1.836E-09 :PDN010: 0 -1 -3 -2.40529905E-04 1.445E-09 5.412E-09 :PDN011: 0 -3 -1 -2.40489279E-04 1.479E-09 5.517E-09 :PDN012: 1 -3 0 -2.40475553E-04 1.487E-09 5.470E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577343 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE069: 69. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491724E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711909E-03 :DEN : DENSITY INTEGRAL = -1069.42383831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889575 -3.3885077 -3.3885005 -0.0716182 0.3746925 :EIG00006: 0.3746962 0.3786752 0.4693921 0.4694019 2.2955926 :EIG00011: 2.2955940 2.3128547 2.7812078 2.7812108 2.8220196 :EIG00016: 2.9712261 2.9712289 3.3893581 3.3893585 3.4123096 :EIG00021: 4.1924147 5.1679848 5.1679848 5.1797967 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 125 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081851 -3.2076920 -3.2076758 -0.0437702 0.5143905 :EIG00006: 0.5143999 0.5188647 0.6454644 0.6454885 2.3072917 :EIG00011: 2.3072957 2.3228872 2.8192062 2.8192206 2.8881301 :EIG00016: 3.0178794 3.0178936 3.4286112 3.4286124 3.4527276 :EIG00021: 4.2308822 5.2221357 5.2221357 5.2352267 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416005 -3.388555 1.00000000 :BAN00002: 2 -3.408754 -3.388501 1.00000000 :BAN00003: 3 -3.408444 -3.388297 1.00000000 :BAN00004: 4 -0.074923 0.310135 1.00000000 :BAN00005: 5 0.201874 0.386251 1.00000000 :BAN00006: 6 0.298726 0.545821 0.99969511 :BAN00007: 7 0.376049 0.546035 0.99913790 :BAN00008: 8 0.415297 0.566687 0.87631161 :BAN00009: 9 0.466417 1.224921 0.23075049 :BAN00010: 10 1.025021 2.300646 0.00000000 :BAN00011: 11 1.158814 2.311185 0.00000000 :BAN00012: 12 1.285268 2.367095 0.00000000 :BAN00013: 13 1.742934 3.318764 0.00000000 :BAN00014: 14 2.005671 3.318764 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405705224 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009481 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302583004 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238011 -3.207737 1.00000000 :BAN00002: 2 -3.229874 -3.207676 1.00000000 :BAN00003: 3 -3.229479 -3.207492 1.00000000 :BAN00004: 4 -0.047098 0.417279 1.00000000 :BAN00005: 5 0.323960 0.522515 1.00000000 :BAN00006: 6 0.415813 0.705002 0.88192682 :BAN00007: 7 0.516018 0.705242 0.01217807 :BAN00008: 8 0.566111 0.728235 0.00000000 :BAN00009: 9 0.640551 1.262555 0.00000000 :BAN00010: 10 1.112100 2.311280 0.00000000 :BAN00011: 11 1.235947 2.323681 0.00000000 :BAN00012: 12 1.337948 2.389494 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405705224 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003557 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894106 :SUM : SUM OF EIGENVALUES = -8.510586716 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067951997 Ry :2S 001: 2S -59.055531395 Ry :2PP001: 2P* -50.845633881 Ry :2P 001: 2P -49.931418502 Ry :3S 001: 3S -5.867706853 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067581717 Ry :2S 001: 2S -58.963704877 Ry :2PP001: 2P* -50.776050858 Ry :2P 001: 2P -49.859992142 Ry :3S 001: 3S -5.681782549 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210838 0.000000 15215.134707 15222.345545 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369827 TOT = 24.982238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017769 :OTO001: CHARGE SPHERE 1 UP = 13.612406 DN = 11.369825 TOT = 24.982231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000051 DN = 0.0000020 TOT = 0.0000071 :DIS : CHARGE DISTANCE ( 0.000005 for atom 1 spin 1) 0.000014 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.461E-06 , 6.523E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 3.987E-04 , 1.780E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 7 3.00E-01 6.79E-01 3.28E-01 2.79E+00 1.20E+00 5.85E-01 7.28E-04 1.00E+00 8 3.00E-01 4.46E-01 4.42E-01 4.26E+00 1.20E+00 3.85E-01 2.75E-04 1.00E+00 9 3.00E-01 1.18E+00 5.18E-02 3.28E+00 1.20E+00 5.14E-01 1.47E-04 1.00E+00 10 3.00E-01 7.24E-01 2.15E-01 3.31E+00 1.05E+00 2.14E-01 6.42E-05 8.00E-01 11 3.00E-01 2.85E-01 3.32E-01 4.42E+00 1.20E+00 1.82E-01 3.21E-05 7.20E-01 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 -1.00E+00 3.49E-01 -1.00E+01 1.00E+00 1.18E-01 5.09E-06 6.53E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1020E+01 0.8753E+00 0.2056E+01 0.1140E+01 :INFO : Number of Memory Steps 9 Skipping 6 :INFO : SLambda= 0.4317799 Max 0.9770208 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.907681E+00 0.000000E+00 8.145417E+00 6.268030E+00 7.627415E+00 0.000000E+00 2 3.755251E-01 2.002307E-01 6.881477E-01 1.559023E+00 2.004767E+00 0.000000E+00 3 3.755251E-01 -2.002307E-01 2.882758E-01 6.638870E-01 8.738703E-01 0.000000E+00 4 3.860671E-01 0.000000E+00 1.619327E-01 2.844448E-01 4.437422E-01 0.000000E+00 5 1.838631E-01 0.000000E+00 6.939264E-02 2.017791E-01 2.840095E-01 0.000000E+00 6 2.053046E-02 0.000000E+00 1.598556E-02 1.967838E-02 2.892323E-02 0.000000E+00 7 9.703871E-04 0.000000E+00 2.854257E-04 2.885920E-03 3.927202E-03 0.000000E+00 8 1.864505E-04 0.000000E+00 1.884570E-04 1.707848E-04 1.800309E-04 8.015506E-11 9 4.552847E-05 0.000000E+00 1.603716E-05 1.010329E-04 1.800309E-04 -8.015506E-11 :INFO : Singular value 7.953E+00 Weight 1.000E+00 Projection 1.298E-05 :INFO : Singular value 1.944E+00 Weight 1.000E+00 Projection 3.123E-06 :INFO : Singular value 8.753E-01 Weight 1.000E+00 Projection -1.526E-05 :INFO : Singular value 4.432E-01 Weight 1.000E+00 Projection -1.578E-06 :INFO : Singular value 2.824E-01 Weight 1.000E+00 Projection -4.105E-06 :INFO : Singular value 2.894E-02 Weight 9.995E-01 Projection 1.774E-05 :INFO : Singular value 3.936E-03 Weight 9.753E-01 Projection -1.192E-05 :INFO : Singular value 2.051E-04 Weight 9.674E-02 Projection 9.147E-06 :INFO : Singular value 1.566E-04 Weight 5.878E-02 Projection 5.724E-07 :RANK : ACTIVE 7.13/9 = 79.23 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.70E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 18.79 RED 0.88 PRED 0.35 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 5.290E-06 |PRATT|= 3.195E-05 ANGLE= 2.9 DEGREES :DIRQ : |MSR1|= 2.390E-06 |PRATT|= 1.596E-05 ANGLE= 28.2 DEGREES :DIRT : |MSR1|= 5.805E-06 |PRATT|= 3.572E-05 ANGLE= 12.5 DEGREES :MIX : MSD1 REGULARIZATION: 6.27E-04 GREED: 0.2474 Newton 1.00 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017768 :CTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369825 TOT = 24.982232 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674854E-02 -2.266E-08 -1.385E-07 :PUP002: 0 -1 -1 3.62790098E-04 -4.436E-09 -1.482E-08 :PUP003: 1 -1 0 1.79403826E-04 -2.003E-09 -7.541E-09 :PUP004: 0 0 -2 -1.87420261E-03 2.610E-09 1.365E-08 :PUP005: 0 -2 0 -3.74973432E-03 5.295E-09 2.746E-08 :PUP006: 1 -1 -2 -3.46201359E-03 5.708E-09 3.014E-08 :PUP007: 1 -2 -1 -6.92515423E-03 1.154E-08 6.033E-08 :PUP008: 0 -2 -2 -7.12368475E-04 1.323E-09 6.979E-09 :PUP009: 2 -2 0 -3.56258549E-04 6.353E-10 3.344E-09 :PUP010: 0 -1 -3 2.63526606E-04 5.810E-11 -2.338E-10 :PUP011: 0 -3 -1 2.63584518E-04 9.685E-11 -1.020E-10 :PUP012: 1 -3 0 2.63591899E-04 5.814E-11 -2.011E-10 :PDN001: 0 0 0 1.98503440E-02 -2.101E-08 -1.269E-07 :PDN002: 0 -1 -1 -3.35705439E-03 8.077E-10 1.601E-08 :PDN003: 1 -1 0 -1.67811867E-03 2.834E-10 7.910E-09 :PDN004: 0 0 -2 -1.64315965E-03 2.793E-09 1.270E-08 :PDN005: 0 -2 0 -3.28568523E-03 5.397E-09 2.546E-08 :PDN006: 1 -1 -2 -1.50956489E-03 3.083E-09 1.567E-08 :PDN007: 1 -2 -1 -3.01967305E-03 6.087E-09 3.134E-08 :PDN008: 0 -2 -2 -1.43042910E-04 5.547E-10 3.099E-09 :PDN009: 2 -2 0 -7.15364734E-05 3.069E-10 1.502E-09 :PDN010: 0 -1 -3 -2.40529004E-04 9.012E-10 4.028E-09 :PDN011: 0 -3 -1 -2.40488362E-04 9.171E-10 4.081E-09 :PDN012: 1 -3 0 -2.40474637E-04 9.158E-10 4.051E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577345 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE070: 70. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491719E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711905E-03 :DEN : DENSITY INTEGRAL = -1069.42383075 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 131 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889578 -3.3885079 -3.3885008 -0.0716186 0.3746922 :EIG00006: 0.3746959 0.3786749 0.4693918 0.4694017 2.2955922 :EIG00011: 2.2955936 2.3128542 2.7812074 2.7812104 2.8220192 :EIG00016: 2.9712256 2.9712284 3.3893576 3.3893580 3.4123092 :EIG00021: 4.1924142 5.1679843 5.1679844 5.1797962 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081853 -3.2076922 -3.2076760 -0.0437706 0.5143903 :EIG00006: 0.5143996 0.5188644 0.6454642 0.6454882 2.3072912 :EIG00011: 2.3072952 2.3228867 2.8192058 2.8192202 2.8881297 :EIG00016: 3.0178790 3.0178932 3.4286108 3.4286120 3.4527272 :EIG00021: 4.2308818 5.2221352 5.2221353 5.2352263 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388555 1.00000000 :BAN00002: 2 -3.408754 -3.388502 1.00000000 :BAN00003: 3 -3.408445 -3.388297 1.00000000 :BAN00004: 4 -0.074924 0.310135 1.00000000 :BAN00005: 5 0.201874 0.386251 1.00000000 :BAN00006: 6 0.298726 0.545821 0.99969505 :BAN00007: 7 0.376048 0.546034 0.99913775 :BAN00008: 8 0.415297 0.566687 0.87630585 :BAN00009: 9 0.466417 1.224921 0.23074902 :BAN00010: 10 1.025020 2.300645 0.00000000 :BAN00011: 11 1.158813 2.311185 0.00000000 :BAN00012: 12 1.285268 2.367094 0.00000000 :BAN00013: 13 1.742933 3.318763 0.00000000 :BAN00014: 14 2.005671 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405695785 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009479 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105889 :SUM : SUM OF EIGENVALUES = -8.302589444 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55257 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238011 -3.207737 1.00000000 :BAN00002: 2 -3.229875 -3.207676 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047098 0.417279 1.00000000 :BAN00005: 5 0.323959 0.522515 1.00000000 :BAN00006: 6 0.415813 0.705002 0.88192516 :BAN00007: 7 0.516017 0.705242 0.01217747 :BAN00008: 8 0.566111 0.728235 0.00000000 :BAN00009: 9 0.640551 1.262554 0.00000000 :BAN00010: 10 1.112100 2.311280 0.00000000 :BAN00011: 11 1.235947 2.323681 0.00000000 :BAN00012: 12 1.337948 2.389494 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405695785 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003555 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894104 :SUM : SUM OF EIGENVALUES = -8.510589538 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067952390 Ry :2S 001: 2S -59.055531686 Ry :2PP001: 2P* -50.845634183 Ry :2P 001: 2P -49.931418803 Ry :3S 001: 3S -5.867707102 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067582111 Ry :2S 001: 2S -58.963705142 Ry :2PP001: 2P* -50.776051140 Ry :2P 001: 2P -49.859992423 Ry :3S 001: 3S -5.681782751 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210837 0.000000 15215.134709 15222.345546 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.011 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016486 :NTO001: CHARGE SPHERE 1 UP = 13.612404 DN = 11.369824 TOT = 24.982228 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017768 :OTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369825 TOT = 24.982232 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000051 DN = 0.0000025 TOT = 0.0000077 :DIS : CHARGE DISTANCE ( 0.000005 for atom 1 spin 1) 0.000015 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.998E-06 , 3.766E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 3.092E-04 , 1.380E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 3.00E-01 4.46E-01 4.42E-01 4.26E+00 1.20E+00 3.85E-01 2.75E-04 1.00E+00 9 3.00E-01 1.18E+00 5.18E-02 3.28E+00 1.20E+00 5.14E-01 1.47E-04 1.00E+00 10 3.00E-01 7.24E-01 2.15E-01 3.31E+00 1.05E+00 2.14E-01 6.42E-05 8.00E-01 11 3.00E-01 2.85E-01 3.32E-01 4.42E+00 1.20E+00 1.82E-01 3.21E-05 7.20E-01 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 -1.00E+00 3.84E-01 -1.00E+01 1.00E+00 1.63E-01 5.80E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.6876E+00 0.6706E+00 0.1968E+01 0.7029E+00 :INFO : Number of Memory Steps 9 Skipping 7 :INFO : SLambda= 1.0000000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.513917E+00 0.000000E+00 3.600223E+00 8.004681E+00 1.243480E+01 0.000000E+00 2 4.473715E-01 0.000000E+00 4.619266E-01 6.465082E-01 1.065517E+00 0.000000E+00 3 1.558358E-01 0.000000E+00 1.614188E-01 2.210947E-01 4.354532E-01 0.000000E+00 4 4.535501E-02 0.000000E+00 2.570773E-02 1.120024E-01 2.079597E-01 0.000000E+00 5 1.218966E-02 0.000000E+00 4.911839E-03 1.264245E-02 2.734895E-02 0.000000E+00 6 1.323526E-03 0.000000E+00 1.007524E-03 1.991481E-03 2.982453E-03 0.000000E+00 7 4.721418E-04 0.000000E+00 1.298451E-04 1.052752E-03 2.376003E-03 0.000000E+00 8 3.651396E-07 0.000000E+00 1.452513E-05 2.452267E-05 2.968452E-06 0.000000E+00 9 1.858566E-05 0.000000E+00 2.104492E-06 2.671933E-06 4.645831E-05 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.260E+01 Weight 1.000E+00 Projection -6.401E-06 :INFO : Singular value 1.074E+00 Weight 1.000E+00 Projection 7.583E-06 :INFO : Singular value 4.316E-01 Weight 1.000E+00 Projection -9.591E-06 :INFO : Singular value 2.065E-01 Weight 1.000E+00 Projection 7.765E-06 :INFO : Singular value 2.736E-02 Weight 9.991E-01 Projection 4.570E-06 :INFO : Singular value 3.248E-03 Weight 9.427E-01 Projection 9.470E-06 :INFO : Singular value 2.179E-03 Weight 8.811E-01 Projection 1.727E-06 :INFO : Singular value 4.733E-05 Weight 3.484E-03 Projection -1.785E-07 :INFO : Singular value 2.900E-06 Weight 1.313E-05 Projection 4.187E-09 :RANK : ACTIVE 6.83/9 = 75.85 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.75E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 17.39 RED 0.63 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 6.650E-07 |PRATT|= 1.707E-05 ANGLE= 107.3 DEGREES :DIRQ : |MSR1|= 1.869E-06 |PRATT|= 1.238E-05 ANGLE= 70.9 DEGREES :DIRT : |MSR1|= 1.984E-06 |PRATT|= 2.109E-05 ANGLE= 84.2 DEGREES :MIX : MSE1 REGULARIZATION: 8.00E-04 GREED: 0.2744 Newton 1.00 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017768 :CTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369825 TOT = 24.982232 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674832E-02 -2.242E-09 7.721E-08 :PUP002: 0 -1 -1 3.62785865E-04 -4.232E-09 -1.459E-08 :PUP003: 1 -1 0 1.79401593E-04 -2.233E-09 -7.631E-09 :PUP004: 0 0 -2 -1.87420155E-03 1.065E-09 -4.124E-09 :PUP005: 0 -2 0 -3.74973218E-03 2.137E-09 -8.266E-09 :PUP006: 1 -1 -2 -3.46201062E-03 2.970E-09 -5.478E-09 :PUP007: 1 -2 -1 -6.92514828E-03 5.952E-09 -1.106E-08 :PUP008: 0 -2 -2 -7.12367155E-04 1.321E-09 1.656E-09 :PUP009: 2 -2 0 -3.56257926E-04 6.223E-10 7.755E-10 :PUP010: 0 -1 -3 2.63527882E-04 1.276E-09 5.342E-09 :PUP011: 0 -3 -1 2.63585828E-04 1.310E-09 5.376E-09 :PUP012: 1 -3 0 2.63593184E-04 1.285E-09 5.360E-09 :PDN001: 0 0 0 1.98503444E-02 4.336E-10 7.746E-08 :PDN002: 0 -1 -1 -3.35705524E-03 -8.454E-10 -1.700E-08 :PDN003: 1 -1 0 -1.67811914E-03 -4.687E-10 -8.524E-09 :PDN004: 0 0 -2 -1.64315861E-03 1.043E-09 -3.591E-09 :PDN005: 0 -2 0 -3.28568312E-03 2.118E-09 -7.011E-09 :PDN006: 1 -1 -2 -1.50956312E-03 1.769E-09 -1.586E-09 :PDN007: 1 -2 -1 -3.01966953E-03 3.519E-09 -3.124E-09 :PDN008: 0 -2 -2 -1.43042449E-04 4.610E-10 2.748E-10 :PDN009: 2 -2 0 -7.15362698E-05 2.036E-10 8.700E-11 :PDN010: 0 -1 -3 -2.40527955E-04 1.049E-09 1.535E-09 :PDN011: 0 -3 -1 -2.40487286E-04 1.075E-09 1.559E-09 :PDN012: 1 -3 0 -2.40473574E-04 1.063E-09 1.548E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577869 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE071: 71. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491715E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711901E-03 :DEN : DENSITY INTEGRAL = -1069.42382229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889579 -3.3885081 -3.3885009 -0.0716186 0.3746921 :EIG00006: 0.3746958 0.3786748 0.4693917 0.4694015 2.2955922 :EIG00011: 2.2955936 2.3128542 2.7812073 2.7812103 2.8220192 :EIG00016: 2.9712256 2.9712284 3.3893576 3.3893580 3.4123091 :EIG00021: 4.1924142 5.1679844 5.1679845 5.1797963 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081854 -3.2076923 -3.2076761 -0.0437706 0.5143902 :EIG00006: 0.5143995 0.5188643 0.6454641 0.6454881 2.3072912 :EIG00011: 2.3072952 2.3228867 2.8192058 2.8192202 2.8881297 :EIG00016: 3.0178790 3.0178932 3.4286108 3.4286120 3.4527272 :EIG00021: 4.2308818 5.2221353 5.2221354 5.2352264 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388555 1.00000000 :BAN00002: 2 -3.408754 -3.388502 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074924 0.310135 1.00000000 :BAN00005: 5 0.201874 0.386251 1.00000000 :BAN00006: 6 0.298726 0.545821 0.99969511 :BAN00007: 7 0.376048 0.546034 0.99913790 :BAN00008: 8 0.415296 0.566686 0.87631165 :BAN00009: 9 0.466417 1.224921 0.23075052 :BAN00010: 10 1.025020 2.300645 0.00000000 :BAN00011: 11 1.158813 2.311185 0.00000000 :BAN00012: 12 1.285268 2.367094 0.00000000 :BAN00013: 13 1.742933 3.318763 0.00000000 :BAN00014: 14 2.005671 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405701159 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009480 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302586371 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238011 -3.207737 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047098 0.417278 1.00000000 :BAN00005: 5 0.323959 0.522515 1.00000000 :BAN00006: 6 0.415813 0.705001 0.88192679 :BAN00007: 7 0.516017 0.705242 0.01217803 :BAN00008: 8 0.566111 0.728235 0.00000000 :BAN00009: 9 0.640551 1.262554 0.00000000 :BAN00010: 10 1.112100 2.311280 0.00000000 :BAN00011: 11 1.235947 2.323681 0.00000000 :BAN00012: 12 1.337948 2.389494 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405701159 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003556 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510588999 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953292 Ry :2S 001: 2S -59.055532243 Ry :2PP001: 2P* -50.845634786 Ry :2P 001: 2P -49.931419402 Ry :3S 001: 3S -5.867707273 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583017 Ry :2S 001: 2S -58.963705688 Ry :2PP001: 2P* -50.776051736 Ry :2P 001: 2P -49.859993015 Ry :3S 001: 3S -5.681782908 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210838 0.000000 15215.134719 15222.345557 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369826 TOT = 24.982237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017768 :OTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369825 TOT = 24.982232 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000045 DN = 0.0000010 TOT = 0.0000055 :DIS : CHARGE DISTANCE ( 0.000004 for atom 1 spin 1) 0.000011 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 2.809E-06 , 5.294E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 3.273E-04 , 1.461E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 10 3.00E-01 7.24E-01 2.15E-01 3.31E+00 1.05E+00 2.14E-01 6.42E-05 8.00E-01 11 3.00E-01 2.85E-01 3.32E-01 4.42E+00 1.20E+00 1.82E-01 3.21E-05 7.20E-01 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 -1.00E+00 3.83E-01 -1.00E+01 1.00E+00 9.41E-02 1.98E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1016E+01 0.8250E+00 0.2816E+01 0.1208E+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : SLambda= 0.9567399 Max 0.9567399 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.839130E+00 0.000000E+00 7.611006E+00 5.213220E+00 6.930798E+00 0.000000E+00 2 6.451414E-01 0.000000E+00 5.518051E-01 1.927218E+00 3.420035E+00 0.000000E+00 3 5.189018E-01 0.000000E+00 5.975998E-02 8.302490E-01 1.449419E+00 0.000000E+00 4 2.820265E-02 0.000000E+00 3.776302E-02 2.436529E-02 5.129472E-02 0.000000E+00 5 1.402139E-03 0.000000E+00 8.504714E-04 3.769942E-03 4.937012E-03 0.000000E+00 6 5.122983E-04 0.000000E+00 4.762194E-04 6.686642E-04 1.332414E-03 0.000000E+00 7 2.964313E-04 0.000000E+00 1.737748E-04 2.770003E-04 6.265419E-04 0.000000E+00 8 6.836888E-05 0.000000E+00 9.644019E-06 2.325519E-04 7.163100E-04 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 8.501E+00 Weight 1.000E+00 Projection 1.099E-05 :INFO : Singular value 2.871E+00 Weight 1.000E+00 Projection -1.584E-06 :INFO : Singular value 1.423E+00 Weight 1.000E+00 Projection 4.269E-06 :INFO : Singular value 5.162E-02 Weight 9.999E-01 Projection -4.995E-06 :INFO : Singular value 5.144E-03 Weight 9.898E-01 Projection -8.102E-06 :INFO : Singular value 1.282E-03 Weight 8.581E-01 Projection 4.030E-07 :INFO : Singular value 7.249E-04 Weight 6.591E-01 Projection -1.763E-05 :INFO : Singular value 6.067E-04 Weight 5.753E-01 Projection -1.546E-05 :RANK : ACTIVE 7.08/8 = 88.53 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 9.78E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 16.05 RED 1.28 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 2.409E-06 |PRATT|= 2.215E-05 ANGLE= 8.1 DEGREES :DIRQ : |MSR1|= 1.517E-06 |PRATT|= 1.310E-05 ANGLE= 39.1 DEGREES :DIRT : |MSR1|= 2.847E-06 |PRATT|= 2.574E-05 ANGLE= 21.3 DEGREES :MIX : MSE1 REGULARIZATION: 5.21E-04 GREED: 0.2000 Newton 1.00 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017767 :CTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369825 TOT = 24.982233 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674709E-02 -1.228E-08 -1.119E-07 :PUP002: 0 -1 -1 3.62781864E-04 -4.001E-09 -6.661E-09 :PUP003: 1 -1 0 1.79399561E-04 -2.032E-09 -3.524E-09 :PUP004: 0 0 -2 -1.87419994E-03 1.602E-09 1.005E-08 :PUP005: 0 -2 0 -3.74972896E-03 3.216E-09 2.020E-08 :PUP006: 1 -1 -2 -3.46200683E-03 3.789E-09 2.143E-08 :PUP007: 1 -2 -1 -6.92514073E-03 7.555E-09 4.278E-08 :PUP008: 0 -2 -2 -7.12366034E-04 1.121E-09 4.346E-09 :PUP009: 2 -2 0 -3.56257377E-04 5.492E-10 2.082E-09 :PUP010: 0 -1 -3 2.63528266E-04 3.840E-10 -1.527E-09 :PUP011: 0 -3 -1 2.63586221E-04 3.929E-10 -1.461E-09 :PUP012: 1 -3 0 2.63593573E-04 3.890E-10 -1.504E-09 :PDN001: 0 0 0 1.98503338E-02 -1.067E-08 -1.044E-07 :PDN002: 0 -1 -1 -3.35705565E-03 -4.084E-10 1.471E-08 :PDN003: 1 -1 0 -1.67811933E-03 -1.891E-10 7.395E-09 :PDN004: 0 0 -2 -1.64315701E-03 1.598E-09 9.157E-09 :PDN005: 0 -2 0 -3.28567988E-03 3.233E-09 1.846E-08 :PDN006: 1 -1 -2 -1.50956097E-03 2.154E-09 1.087E-08 :PDN007: 1 -2 -1 -3.01966520E-03 4.331E-09 2.182E-08 :PDN008: 0 -2 -2 -1.43041992E-04 4.578E-10 2.021E-09 :PDN009: 2 -2 0 -7.15360479E-05 2.219E-10 9.815E-10 :PDN010: 0 -1 -3 -2.40527273E-04 6.821E-10 2.158E-09 :PDN011: 0 -3 -1 -2.40486603E-04 6.835E-10 2.159E-09 :PDN012: 1 -3 0 -2.40472894E-04 6.806E-10 2.155E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577344 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE072: 72. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491711E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711898E-03 :DEN : DENSITY INTEGRAL = -1069.42381638 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 129 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889581 -3.3885083 -3.3885011 -0.0716189 0.3746919 :EIG00006: 0.3746956 0.3786746 0.4693915 0.4694013 2.2955919 :EIG00011: 2.2955933 2.3128539 2.7812071 2.7812101 2.8220189 :EIG00016: 2.9712253 2.9712281 3.3893574 3.3893578 3.4123089 :EIG00021: 4.1924140 5.1679841 5.1679842 5.1797960 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081856 -3.2076925 -3.2076763 -0.0437709 0.5143900 :EIG00006: 0.5143993 0.5188641 0.6454639 0.6454879 2.3072910 :EIG00011: 2.3072950 2.3228865 2.8192055 2.8192199 2.8881294 :EIG00016: 3.0178787 3.0178929 3.4286105 3.4286117 3.4527270 :EIG00021: 4.2308816 5.2221350 5.2221351 5.2352261 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388555 1.00000000 :BAN00002: 2 -3.408755 -3.388502 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074924 0.310135 1.00000000 :BAN00005: 5 0.201874 0.386250 1.00000000 :BAN00006: 6 0.298726 0.545821 0.99969511 :BAN00007: 7 0.376048 0.546034 0.99913790 :BAN00008: 8 0.415296 0.566686 0.87631165 :BAN00009: 9 0.466417 1.224920 0.23075054 :BAN00010: 10 1.025020 2.300645 0.00000000 :BAN00011: 11 1.158813 2.311185 0.00000000 :BAN00012: 12 1.285267 2.367094 0.00000000 :BAN00013: 13 1.742933 3.318763 0.00000000 :BAN00014: 14 2.005671 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405699357 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009479 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302587882 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207737 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047098 0.417278 1.00000000 :BAN00005: 5 0.323959 0.522515 1.00000000 :BAN00006: 6 0.415813 0.705001 0.88192679 :BAN00007: 7 0.516017 0.705242 0.01217801 :BAN00008: 8 0.566111 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262554 0.00000000 :BAN00010: 10 1.112100 2.311279 0.00000000 :BAN00011: 11 1.235947 2.323680 0.00000000 :BAN00012: 12 1.337948 2.389494 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405699357 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003556 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510589985 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953704 Ry :2S 001: 2S -59.055532525 Ry :2PP001: 2P* -50.845635084 Ry :2P 001: 2P -49.931419698 Ry :3S 001: 3S -5.867707448 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583430 Ry :2S 001: 2S -58.963705950 Ry :2PP001: 2P* -50.776052019 Ry :2P 001: 2P -49.859993296 Ry :3S 001: 3S -5.681783049 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210838 0.000000 15215.134722 15222.345561 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369826 TOT = 24.982237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017767 :OTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369825 TOT = 24.982233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000041 DN = 0.0000008 TOT = 0.0000049 :DIS : CHARGE DISTANCE ( 0.000004 for atom 1 spin 1) 0.000010 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 2.462E-06 , 4.641E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.913E-04 , 1.300E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 11 3.00E-01 2.85E-01 3.32E-01 4.42E+00 1.20E+00 1.82E-01 3.21E-05 7.20E-01 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.11E-01 2.85E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1062E+01 0.8765E+00 0.1263E+01 0.1263E+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : SLambda= 0.9251314 Max 0.9251314 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.383539E+00 0.000000E+00 8.313779E+00 5.214369E+00 7.688965E+00 0.000000E+00 2 6.429860E-01 0.000000E+00 5.791333E-01 2.135887E+00 3.321695E+00 0.000000E+00 3 5.286397E-01 0.000000E+00 9.037939E-02 6.234699E-01 1.173942E+00 0.000000E+00 4 2.460890E-02 0.000000E+00 3.158747E-02 2.197836E-02 4.735063E-02 0.000000E+00 5 2.019459E-03 0.000000E+00 1.677439E-03 3.071807E-03 5.428793E-03 0.000000E+00 6 6.540824E-04 0.000000E+00 6.760078E-04 8.864239E-04 1.107636E-05 0.000000E+00 7 1.041432E-04 0.000000E+00 3.314586E-05 3.321958E-04 8.960193E-04 0.000000E+00 8 4.161684E-06 0.000000E+00 2.744896E-06 5.328286E-06 1.176824E-03 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.164E+00 Weight 1.000E+00 Projection 8.784E-06 :INFO : Singular value 2.811E+00 Weight 1.000E+00 Projection 3.665E-06 :INFO : Singular value 1.170E+00 Weight 1.000E+00 Projection 2.519E-07 :INFO : Singular value 4.729E-02 Weight 9.999E-01 Projection 4.896E-07 :INFO : Singular value 5.496E-03 Weight 9.911E-01 Projection 2.430E-06 :INFO : Singular value 1.350E-03 Weight 8.702E-01 Projection 9.568E-06 :INFO : Singular value 7.746E-04 Weight 6.882E-01 Projection -1.617E-05 :INFO : Singular value 1.098E-05 Weight 4.435E-04 Projection -2.359E-08 :RANK : ACTIVE 6.55/8 = 81.87 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 8.46E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 15.11 RED 0.88 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 2.173E-06 |PRATT|= 1.828E-05 ANGLE= 7.8 DEGREES :DIRQ : |MSR1|= 1.444E-06 |PRATT|= 1.166E-05 ANGLE= 40.6 DEGREES :DIRT : |MSR1|= 2.609E-06 |PRATT|= 2.168E-05 ANGLE= 22.8 DEGREES :MIX : MSE1 REGULARIZATION: 5.21E-04 GREED: 0.2000 Newton 1.00 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524271 TOT = 1.017767 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674591E-02 -1.175E-08 -9.788E-08 :PUP002: 0 -1 -1 3.62778472E-04 -3.392E-09 -3.065E-09 :PUP003: 1 -1 0 1.79397823E-04 -1.738E-09 -1.699E-09 :PUP004: 0 0 -2 -1.87419846E-03 1.483E-09 8.436E-09 :PUP005: 0 -2 0 -3.74972598E-03 2.982E-09 1.695E-08 :PUP006: 1 -1 -2 -3.46200336E-03 3.470E-09 1.756E-08 :PUP007: 1 -2 -1 -6.92513381E-03 6.920E-09 3.508E-08 :PUP008: 0 -2 -2 -7.12365020E-04 1.014E-09 3.237E-09 :PUP009: 2 -2 0 -3.56256885E-04 4.918E-10 1.542E-09 :PUP010: 0 -1 -3 2.63528575E-04 3.086E-10 -1.854E-09 :PUP011: 0 -3 -1 2.63586540E-04 3.190E-10 -1.798E-09 :PUP012: 1 -3 0 2.63593886E-04 3.131E-10 -1.835E-09 :PDN001: 0 0 0 1.98503234E-02 -1.033E-08 -9.189E-08 :PDN002: 0 -1 -1 -3.35705563E-03 1.289E-11 1.417E-08 :PDN003: 1 -1 0 -1.67811932E-03 1.485E-11 7.110E-09 :PDN004: 0 0 -2 -1.64315553E-03 1.475E-09 7.637E-09 :PDN005: 0 -2 0 -3.28567690E-03 2.979E-09 1.538E-08 :PDN006: 1 -1 -2 -1.50955902E-03 1.943E-09 8.737E-09 :PDN007: 1 -2 -1 -3.01966129E-03 3.906E-09 1.753E-08 :PDN008: 0 -2 -2 -1.43041591E-04 4.006E-10 1.550E-09 :PDN009: 2 -2 0 -7.15358513E-05 1.966E-10 7.553E-10 :PDN010: 0 -1 -3 -2.40526672E-04 6.004E-10 1.507E-09 :PDN011: 0 -3 -1 -2.40486004E-04 5.987E-10 1.505E-09 :PDN012: 1 -3 0 -2.40472294E-04 5.996E-10 1.505E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577344 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE073: 73. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491708E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711895E-03 :DEN : DENSITY INTEGRAL = -1069.42381088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889583 -3.3885084 -3.3885013 -0.0716191 0.3746918 :EIG00006: 0.3746955 0.3786744 0.4693913 0.4694012 2.2955917 :EIG00011: 2.2955931 2.3128537 2.7812069 2.7812099 2.8220187 :EIG00016: 2.9712251 2.9712279 3.3893571 3.3893575 3.4123087 :EIG00021: 4.1924137 5.1679839 5.1679839 5.1797958 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081857 -3.2076926 -3.2076764 -0.0437711 0.5143899 :EIG00006: 0.5143992 0.5188640 0.6454637 0.6454878 2.3072908 :EIG00011: 2.3072948 2.3228863 2.8192053 2.8192197 2.8881292 :EIG00016: 3.0178785 3.0178927 3.4286103 3.4286115 3.4527267 :EIG00021: 4.2308813 5.2221348 5.2221348 5.2352259 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388555 1.00000000 :BAN00002: 2 -3.408755 -3.388502 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074924 0.310135 1.00000000 :BAN00005: 5 0.201873 0.386250 1.00000000 :BAN00006: 6 0.298725 0.545821 0.99969511 :BAN00007: 7 0.376048 0.546034 0.99913790 :BAN00008: 8 0.415296 0.566686 0.87631165 :BAN00009: 9 0.466417 1.224920 0.23075056 :BAN00010: 10 1.025020 2.300645 0.00000000 :BAN00011: 11 1.158813 2.311184 0.00000000 :BAN00012: 12 1.285267 2.367094 0.00000000 :BAN00013: 13 1.742933 3.318763 0.00000000 :BAN00014: 14 2.005670 3.318763 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405697688 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009478 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302589282 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207738 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047099 0.417278 1.00000000 :BAN00005: 5 0.323959 0.522515 1.00000000 :BAN00006: 6 0.415813 0.705001 0.88192680 :BAN00007: 7 0.516017 0.705242 0.01217799 :BAN00008: 8 0.566110 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262554 0.00000000 :BAN00010: 10 1.112100 2.311279 0.00000000 :BAN00011: 11 1.235946 2.323680 0.00000000 :BAN00012: 12 1.337948 2.389493 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405697688 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003555 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510590900 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954090 Ry :2S 001: 2S -59.055532787 Ry :2PP001: 2P* -50.845635361 Ry :2P 001: 2P -49.931419974 Ry :3S 001: 3S -5.867707607 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583818 Ry :2S 001: 2S -58.963706195 Ry :2PP001: 2P* -50.776052284 Ry :2P 001: 2P -49.859993559 Ry :3S 001: 3S -5.681783178 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210839 0.000000 15215.134725 15222.345564 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369826 TOT = 24.982237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493496 DN = 0.524271 TOT = 1.017767 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000037 DN = 0.0000007 TOT = 0.0000044 :DIS : CHARGE DISTANCE ( 0.000004 for atom 1 spin 1) 0.000009 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 2.125E-06 , 4.005E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.562E-04 , 1.143E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.20E-01 2.61E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8626E+00 0.7457E+00 0.1230E+01 0.9747E+00 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : SLambda= 1.0938703 Max 1.2022985 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.750860E+00 0.000000E+00 5.669341E+00 5.967928E+00 9.644372E+00 0.000000E+00 2 5.256205E-01 0.000000E+00 1.700647E-01 1.874033E+00 2.875039E+00 0.000000E+00 3 1.548765E-01 0.000000E+00 1.097750E-01 1.534069E-01 3.221687E-01 0.000000E+00 4 1.920637E-03 0.000000E+00 2.541705E-03 2.995105E-03 6.144939E-03 0.000000E+00 5 7.586172E-04 0.000000E+00 7.906995E-04 1.005782E-03 1.445532E-03 0.000000E+00 6 4.247375E-04 0.000000E+00 2.843775E-04 5.854434E-04 1.445531E-03 0.000000E+00 7 2.758203E-06 0.000000E+00 3.394066E-06 4.059498E-05 1.157568E-04 0.000000E+00 8 1.028462E-05 0.000000E+00 2.200288E-06 5.176683E-06 8.372959E-06 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.064E+01 Weight 1.000E+00 Projection 6.697E-06 :INFO : Singular value 2.621E+00 Weight 1.000E+00 Projection -3.291E-06 :INFO : Singular value 3.221E-01 Weight 1.000E+00 Projection 1.396E-07 :INFO : Singular value 6.434E-03 Weight 9.915E-01 Projection -3.118E-06 :INFO : Singular value 1.710E-03 Weight 8.914E-01 Projection -1.103E-05 :INFO : Singular value 1.280E-03 Weight 8.214E-01 Projection -7.404E-06 :INFO : Singular value 1.052E-04 Weight 3.013E-02 Projection -8.786E-08 :INFO : Singular value 8.357E-06 Weight 1.961E-04 Projection -4.066E-09 :RANK : ACTIVE 5.73/8 = 71.68 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 8.13E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 13.92 RED 0.87 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.711E-06 |PRATT|= 1.453E-05 ANGLE= 5.0 DEGREES :DIRQ : |MSR1|= 1.106E-06 |PRATT|= 1.025E-05 ANGLE= 35.5 DEGREES :DIRT : |MSR1|= 2.037E-06 |PRATT|= 1.779E-05 ANGLE= 20.2 DEGREES :MIX : MSE1 REGULARIZATION: 5.97E-04 GREED: 0.2000 Newton 1.00 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674492E-02 -9.949E-09 -8.433E-08 :PUP002: 0 -1 -1 3.62776689E-04 -1.783E-09 -1.533E-10 :PUP003: 1 -1 0 1.79396881E-04 -9.417E-10 -2.046E-10 :PUP004: 0 0 -2 -1.87419740E-03 1.061E-09 6.933E-09 :PUP005: 0 -2 0 -3.74972384E-03 2.138E-09 1.392E-08 :PUP006: 1 -1 -2 -3.46200100E-03 2.367E-09 1.401E-08 :PUP007: 1 -2 -1 -6.92512910E-03 4.705E-09 2.799E-08 :PUP008: 0 -2 -2 -7.12364416E-04 6.045E-10 2.240E-09 :PUP009: 2 -2 0 -3.56256597E-04 2.883E-10 1.061E-09 :PUP010: 0 -1 -3 2.63528560E-04 -1.467E-11 -2.098E-09 :PUP011: 0 -3 -1 2.63586532E-04 -8.039E-12 -2.054E-09 :PUP012: 1 -3 0 2.63593875E-04 -1.101E-11 -2.084E-09 :PDN001: 0 0 0 1.98503143E-02 -9.178E-09 -7.966E-08 :PDN002: 0 -1 -1 -3.35705516E-03 4.752E-10 1.318E-08 :PDN003: 1 -1 0 -1.67811906E-03 2.541E-10 6.607E-09 :PDN004: 0 0 -2 -1.64315450E-03 1.037E-09 6.228E-09 :PDN005: 0 -2 0 -3.28567480E-03 2.102E-09 1.252E-08 :PDN006: 1 -1 -2 -1.50955774E-03 1.288E-09 6.812E-09 :PDN007: 1 -2 -1 -3.01965869E-03 2.601E-09 1.367E-08 :PDN008: 0 -2 -2 -1.43041352E-04 2.388E-10 1.135E-09 :PDN009: 2 -2 0 -7.15357307E-05 1.206E-10 5.541E-10 :PDN010: 0 -1 -3 -2.40526393E-04 2.794E-10 9.308E-10 :PDN011: 0 -3 -1 -2.40485733E-04 2.707E-10 9.297E-10 :PDN012: 1 -3 0 -2.40472018E-04 2.764E-10 9.296E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577345 :LABEL1: Calculations in /home/jaro/wdat17/FeMD001/Fe30M001 :LABEL2: on ohre at Thu Nov 16 13:50:29 CET 2017 :LABEL3: using WIEN2k_17.1 (Release 30/6/2017) in /home/jaro/wien2k/src_ver17_01 :LABEL4: using the command: runsp_lapw -p -so -cc 0.000001 -ec 0.0000001 -s lapw1 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE073: 73. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491708E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711895E-03 :DEN : DENSITY INTEGRAL = -1069.42381088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889583 -3.3885084 -3.3885013 -0.0716191 0.3746918 :EIG00006: 0.3746955 0.3786744 0.4693913 0.4694012 2.2955917 :EIG00011: 2.2955931 2.3128537 2.7812069 2.7812099 2.8220187 :EIG00016: 2.9712251 2.9712279 3.3893571 3.3893575 3.4123087 :EIG00021: 4.1924137 5.1679839 5.1679839 5.1797958 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081857 -3.2076926 -3.2076764 -0.0437711 0.5143899 :EIG00006: 0.5143992 0.5188640 0.6454637 0.6454878 2.3072908 :EIG00011: 2.3072948 2.3228863 2.8192053 2.8192197 2.8881292 :EIG00016: 3.0178785 3.0178927 3.4286103 3.4286115 3.4527267 :EIG00021: 4.2308813 5.2221348 5.2221349 5.2352259 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390313 -3.4064811 -3.3508739 -3.2278350 -3.1956934 -3.1704577 -0.0716185 -0.0437705 0.3730212 0.3752553 0.3792642 0.4687095 0.4694400 0.5135024 0.5153021 0.5196908 0.6455519 0.6456876 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047098 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294549 :BAN00014: 14 0.471456 0.703036 0.80495947 :BAN00015: 15 0.478422 0.706442 0.23107135 :BAN00016: 16 0.517787 0.724354 0.01203074 :BAN00017: 17 0.566321 1.219392 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499850 0.00000000 :BAN00021: 21 1.200810 1.499464 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861236 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008533 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302575200 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047098 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294549 :BAN00014: 14 0.471456 0.703036 0.80495947 :BAN00015: 15 0.478422 0.706442 0.23107135 :BAN00016: 16 0.517787 0.724354 0.01203074 :BAN00017: 17 0.566321 1.219392 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499850 0.00000000 :BAN00021: 21 1.200810 1.499464 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861236 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009670 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511764018 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954090 Ry :2S 001: 2S -59.055532787 Ry :2PP001: 2P* -50.845635361 Ry :2P 001: 2P -49.931419974 Ry :3S 001: 3S -5.867707607 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583818 Ry :2S 001: 2S -58.963706195 Ry :2PP001: 2P* -50.776052284 Ry :2P 001: 2P -49.859993559 Ry :3S 001: 3S -5.681783178 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211175 0.000000 15215.134725 15222.345900 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.338 0.000 -256.010 -302.348 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523446 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613436 DN = 11.368942 TOT = 24.982378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011671 DN = 0.0007869 TOT = 0.0019541 :DIS : CHARGE DISTANCE ( 0.001167 for atom 1 spin 1) 0.003908 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.468E-04 , 2.766E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.979E-01 , 8.832E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.15E-01 2.04E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.2983E-02 0.2913E-02 0.1152E+01 0.3808E-02 :INFO : Number of Memory Steps 9 Skipping 11 :INFO : SLambda= 0.2076278 Max 1.6408054 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 -4.273025E-03 0.000000E+00 7.639266E-05 8.999910E+00 8.999015E+00 0.000000E+00 2 -5.279964E-06 0.000000E+00 3.187609E-06 7.974494E-05 8.518595E-05 0.000000E+00 3 2.314434E-06 0.000000E+00 4.899747E-07 8.906611E-06 1.041819E-05 0.000000E+00 4 3.340118E-08 5.968585E-08 2.017823E-08 1.266967E-06 1.468317E-06 0.000000E+00 5 3.340118E-08 -5.968585E-08 4.772684E-09 1.058462E-08 9.829808E-09 9.999896E-11 6 2.529572E-09 0.000000E+00 8.795013E-10 6.574227E-09 9.829808E-09 -9.999896E-11 7 1.896615E-10 0.000000E+00 2.303970E-11 7.537612E-10 9.260588E-10 0.000000E+00 8 6.695232E-12 0.000000E+00 5.103114E-12 2.090260E-11 2.319076E-11 0.000000E+00 9 7.883826E-13 0.000000E+00 1.654191E-13 2.579545E-12 2.800786E-12 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 8.999E+00 Weight 1.000E+00 Projection -2.666E-03 :INFO : Singular value 8.544E-05 Weight 8.932E-03 Projection -2.080E-05 :INFO : Singular value 1.039E-05 Weight 1.333E-04 Projection 3.371E-07 :INFO : Singular value 1.468E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.136E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 8.519E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 9.266E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.316E-11 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.796E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 1.01/9 = 11.21 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 3.03E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 15.42 RED 5.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 5.611E-06 |PRATT|= 1.112E-03 ANGLE= 98.8 DEGREES :DIRQ : |MSR1|= 4.960E-06 |PRATT|= 7.920E-03 ANGLE= 117.3 DEGREES :DIRT : |MSR1|= 7.489E-06 |PRATT|= 7.997E-03 ANGLE= 108.5 DEGREES :MIX : MSD1 REGULARIZATION: 9.00E-04 GREED: 0.1652 Newton 1.00 0.001 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017768 :CTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369825 TOT = 24.982232 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674792E-02 3.005E-08 3.232E-06 :PUP002: 0 -1 -1 3.62785447E-04 8.758E-09 4.493E-06 :PUP003: 1 -1 0 1.79400872E-04 3.991E-09 2.509E-06 :PUP004: 0 0 -2 -1.87420149E-03 -4.088E-09 -1.950E-07 :PUP005: 0 -2 0 -3.74973281E-03 -8.961E-09 -8.221E-07 :PUP006: 1 -1 -2 -3.46201067E-03 -9.677E-09 -1.360E-06 :PUP007: 1 -2 -1 -6.92514894E-03 -1.984E-08 -2.355E-06 :PUP008: 0 -2 -2 -7.12367525E-04 -3.109E-09 -1.529E-06 :PUP009: 2 -2 0 -3.56257680E-04 -1.083E-09 -6.297E-07 :PUP010: 0 -1 -3 2.63527487E-04 -1.074E-09 -1.066E-06 :PUP011: 0 -3 -1 2.63585071E-04 -1.461E-09 -1.058E-06 :PUP012: 1 -3 0 2.63592767E-04 -1.108E-09 -1.062E-06 :PDN001: 0 0 0 1.98503395E-02 2.520E-08 -5.817E-06 :PDN002: 0 -1 -1 -3.35705589E-03 -7.298E-10 3.841E-06 :PDN003: 1 -1 0 -1.67811874E-03 3.182E-10 3.192E-07 :PDN004: 0 0 -2 -1.64315950E-03 -5.008E-09 3.125E-06 :PDN005: 0 -2 0 -3.28568393E-03 -9.132E-09 4.949E-06 :PDN006: 1 -1 -2 -1.50956319E-03 -5.450E-09 -1.494E-06 :PDN007: 1 -2 -1 -3.01966935E-03 -1.066E-08 -3.746E-06 :PDN008: 0 -2 -2 -1.43042157E-04 -8.047E-10 -1.372E-06 :PDN009: 2 -2 0 -7.15363711E-05 -6.404E-10 -6.130E-07 :PDN010: 0 -1 -3 -2.40528567E-04 -2.174E-09 1.157E-06 :PDN011: 0 -3 -1 -2.40487848E-04 -2.115E-09 1.407E-06 :PDN012: 1 -3 0 -2.40474255E-04 -2.237E-09 1.385E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE074: 74. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491717E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711904E-03 :DEN : DENSITY INTEGRAL = -1069.42383116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 124 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889577 -3.3885078 -3.3885007 -0.0716187 0.3746923 :EIG00006: 0.3746960 0.3786750 0.4693919 0.4694017 2.2955909 :EIG00011: 2.2955923 2.3128529 2.7812046 2.7812076 2.8220141 :EIG00016: 2.9712223 2.9712251 3.3893571 3.3893575 3.4123081 :EIG00021: 4.1924020 5.1679614 5.1679614 5.1797725 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081852 -3.2076921 -3.2076759 -0.0437707 0.5143903 :EIG00006: 0.5143997 0.5188645 0.6454642 0.6454883 2.3072901 :EIG00011: 2.3072941 2.3228855 2.8192037 2.8192181 2.8881246 :EIG00016: 3.0178750 3.0178892 3.4286103 3.4286115 3.4527262 :EIG00021: 4.2308702 5.2221127 5.2221127 5.2352030 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390307 -3.4064806 -3.3508733 -3.2278344 -3.1956929 -3.1704572 -0.0716181 -0.0437701 0.3730217 0.3752558 0.3792647 0.4687101 0.4694406 0.5135028 0.5153026 0.5196912 0.6455524 0.6456881 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192721 -3.170287 1.00000000 :BAN00007: 7 -0.074923 0.309354 1.00000000 :BAN00008: 8 -0.047098 0.337363 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437262 1.00000000 :BAN00011: 11 0.377653 0.543697 0.99983943 :BAN00012: 12 0.415246 0.546716 0.99915352 :BAN00013: 13 0.459288 0.566715 0.95294543 :BAN00014: 14 0.471456 0.703037 0.80495950 :BAN00015: 15 0.478423 0.706442 0.23107133 :BAN00016: 16 0.517788 0.724355 0.01203080 :BAN00017: 17 0.566322 1.219392 0.00000000 :BAN00018: 18 0.641572 1.233214 0.00000000 :BAN00019: 19 1.058517 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499850 0.00000000 :BAN00021: 21 1.200810 1.499464 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407866468 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008532 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302570998 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192721 -3.170287 1.00000000 :BAN00007: 7 -0.074923 0.309354 1.00000000 :BAN00008: 8 -0.047098 0.337363 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437262 1.00000000 :BAN00011: 11 0.377653 0.543697 0.99983943 :BAN00012: 12 0.415246 0.546716 0.99915352 :BAN00013: 13 0.459288 0.566715 0.95294543 :BAN00014: 14 0.471456 0.703037 0.80495950 :BAN00015: 15 0.478423 0.706442 0.23107133 :BAN00016: 16 0.517788 0.724355 0.01203080 :BAN00017: 17 0.566322 1.219392 0.00000000 :BAN00018: 18 0.641572 1.233214 0.00000000 :BAN00019: 19 1.058517 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499850 0.00000000 :BAN00021: 21 1.200810 1.499464 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407866468 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3855 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009664 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893056 :SUM : SUM OF EIGENVALUES = -8.511761119 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067952578 Ry :2S 001: 2S -59.055531675 Ry :2PP001: 2P* -50.845634196 Ry :2P 001: 2P -49.931418814 Ry :3S 001: 3S -5.867707015 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067582301 Ry :2S 001: 2S -58.963705127 Ry :2PP001: 2P* -50.776051151 Ry :2P 001: 2P -49.859992432 Ry :3S 001: 3S -5.681782665 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211159 0.000000 15215.134711 15222.345870 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523446 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017768 :OTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369825 TOT = 24.982232 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011667 DN = 0.0007884 TOT = 0.0019551 :DIS : CHARGE DISTANCE ( 0.001167 for atom 1 spin 1) 0.003910 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.469E-04 , 2.768E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.979E-01 , 8.832E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.3038E+00 0.2408E+00 0.1394E+01 0.3201E+00 :INFO : Number of Memory Steps 10 Skipping 11 :INFO : SLambda= 1.0000000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.913042E-01 0.000000E+00 9.230103E-01 9.009803E+00 9.041868E+00 0.000000E+00 2 1.995045E-03 0.000000E+00 3.940720E-06 9.901363E-01 1.851375E+00 0.000000E+00 3 9.404551E-06 0.000000E+00 1.059367E-06 5.805588E-05 6.172580E-05 0.000000E+00 4 1.418765E-06 0.000000E+00 5.185484E-07 2.810301E-06 4.553222E-06 0.000000E+00 5 3.374175E-09 1.127328E-08 1.299451E-08 3.089818E-07 5.702015E-07 0.000000E+00 6 3.374175E-09 -1.127328E-08 2.863706E-09 9.057865E-09 1.419169E-08 0.000000E+00 7 1.805509E-09 0.000000E+00 6.293517E-10 4.236182E-09 8.390133E-09 0.000000E+00 8 2.014831E-10 0.000000E+00 2.376415E-11 5.102420E-10 1.067197E-09 0.000000E+00 9 7.534025E-13 0.000000E+00 5.304165E-12 2.363731E-11 4.836528E-11 0.000000E+00 10 7.416848E-12 0.000000E+00 1.628645E-13 2.543167E-12 3.259359E-12 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.083E+00 Weight 1.000E+00 Projection -2.671E-03 :INFO : Singular value 1.843E+00 Weight 1.000E+00 Projection -1.333E-04 :INFO : Singular value 6.207E-05 Weight 4.723E-03 Projection -6.927E-06 :INFO : Singular value 4.544E-06 Weight 2.543E-05 Projection 3.425E-09 :INFO : Singular value 5.716E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.426E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.331E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.067E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.828E-11 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.253E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.00/10 = 20.05 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.54E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 10/8 RESCALE 17.87 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 5.757E-06 |PRATT|= 1.289E-03 ANGLE= 79.7 DEGREES :DIRQ : |MSR1|= 4.693E-06 |PRATT|= 7.920E-03 ANGLE= 49.8 DEGREES :DIRT : |MSR1|= 7.427E-06 |PRATT|= 8.025E-03 ANGLE= 64.9 DEGREES :MIX : MSR1 REGULARIZATION: 9.01E-04 GREED: 0.1495 Newton 1.00 0.001 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017767 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674527E-02 -2.648E-08 3.204E-06 :PUP002: 0 -1 -1 3.62779414E-04 -6.033E-09 4.481E-06 :PUP003: 1 -1 0 1.79398258E-04 -2.614E-09 2.503E-06 :PUP004: 0 0 -2 -1.87419806E-03 3.425E-09 -1.906E-07 :PUP005: 0 -2 0 -3.74972527E-03 7.539E-09 -8.126E-07 :PUP006: 1 -1 -2 -3.46200289E-03 7.780E-09 -1.349E-06 :PUP007: 1 -2 -1 -6.92513293E-03 1.601E-08 -2.332E-06 :PUP008: 0 -2 -2 -7.12365149E-04 2.376E-09 -1.526E-06 :PUP009: 2 -2 0 -3.56256913E-04 7.673E-10 -6.283E-07 :PUP010: 0 -1 -3 2.63528179E-04 6.926E-10 -1.064E-06 :PUP011: 0 -3 -1 2.63586112E-04 1.040E-09 -1.056E-06 :PUP012: 1 -3 0 2.63593485E-04 7.177E-10 -1.060E-06 :PDN001: 0 0 0 1.98503167E-02 -2.276E-08 -5.840E-06 :PDN002: 0 -1 -1 -3.35705450E-03 1.386E-09 3.840E-06 :PDN003: 1 -1 0 -1.67811889E-03 -1.480E-10 3.184E-07 :PDN004: 0 0 -2 -1.64315492E-03 4.579E-09 3.130E-06 :PDN005: 0 -2 0 -3.28567585E-03 8.087E-09 4.959E-06 :PDN006: 1 -1 -2 -1.50955890E-03 4.291E-09 -1.488E-06 :PDN007: 1 -2 -1 -3.01966106E-03 8.285E-09 -3.733E-06 :PDN008: 0 -2 -2 -1.43041693E-04 4.638E-10 -1.370E-06 :PDN009: 2 -2 0 -7.15358510E-05 5.201E-10 -6.124E-07 :PDN010: 0 -1 -3 -2.40526767E-04 1.800E-09 1.160E-06 :PDN011: 0 -3 -1 -2.40486116E-04 1.732E-09 1.410E-06 :PDN012: 1 -3 0 -2.40472375E-04 1.880E-09 1.388E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE075: 75. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00593 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00593 0.00000 0.00000 0.00593 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491709E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711895E-03 :DEN : DENSITY INTEGRAL = -1069.42382488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 121 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889579 -3.3885081 -3.3885009 -0.0716192 0.3746920 :EIG00006: 0.3746957 0.3786747 0.4693916 0.4694015 2.2955903 :EIG00011: 2.2955917 2.3128522 2.7812038 2.7812068 2.8220130 :EIG00016: 2.9712215 2.9712243 3.3893566 3.3893570 3.4123075 :EIG00021: 4.1924001 5.1679582 5.1679582 5.1797693 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081853 -3.2076922 -3.2076760 -0.0437712 0.5143901 :EIG00006: 0.5143995 0.5188643 0.6454640 0.6454881 2.3072894 :EIG00011: 2.3072934 2.3228848 2.8192029 2.8192173 2.8881235 :EIG00016: 3.0178741 3.0178883 3.4286098 3.4286110 3.4527256 :EIG00021: 4.2308684 5.2221096 5.2221097 5.2351998 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390309 -3.4064808 -3.3508735 -3.2278346 -3.1956930 -3.1704573 -0.0716186 -0.0437706 0.3730214 0.3752556 0.3792644 0.4687098 0.4694403 0.5135026 0.5153024 0.5196910 0.6455522 0.6456879 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192721 -3.170287 1.00000000 :BAN00007: 7 -0.074924 0.309354 1.00000000 :BAN00008: 8 -0.047098 0.337363 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437262 1.00000000 :BAN00011: 11 0.377653 0.543697 0.99983943 :BAN00012: 12 0.415246 0.546716 0.99915351 :BAN00013: 13 0.459288 0.566715 0.95294543 :BAN00014: 14 0.471456 0.703036 0.80495952 :BAN00015: 15 0.478423 0.706442 0.23107138 :BAN00016: 16 0.517788 0.724355 0.01203074 :BAN00017: 17 0.566321 1.219392 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499850 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407863831 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1998 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008534 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302573268 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192721 -3.170287 1.00000000 :BAN00007: 7 -0.074924 0.309354 1.00000000 :BAN00008: 8 -0.047098 0.337363 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437262 1.00000000 :BAN00011: 11 0.377653 0.543697 0.99983943 :BAN00012: 12 0.415246 0.546716 0.99915351 :BAN00013: 13 0.459288 0.566715 0.95294543 :BAN00014: 14 0.471456 0.703036 0.80495952 :BAN00015: 15 0.478423 0.706442 0.23107138 :BAN00016: 16 0.517788 0.724355 0.01203074 :BAN00017: 17 0.566321 1.219392 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499850 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407863831 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3855 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009665 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511762378 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067952960 Ry :2S 001: 2S -59.055531900 Ry :2PP001: 2P* -50.845634435 Ry :2P 001: 2P -49.931419052 Ry :3S 001: 3S -5.867707232 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067582687 Ry :2S 001: 2S -58.963705285 Ry :2PP001: 2P* -50.776051340 Ry :2P 001: 2P -49.859992619 Ry :3S 001: 3S -5.681782765 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211159 0.000000 15215.134713 15222.345871 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017767 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369825 TOT = 24.982233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011649 DN = 0.0007883 TOT = 0.0019532 :DIS : CHARGE DISTANCE ( 0.001165 for atom 1 spin 1) 0.003906 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.764E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.829E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 9.26E-04 7.43E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.2626E+00 0.2237E+00 0.1146E+01 0.2737E+00 :INFO : Number of Memory Steps 11 Skipping 11 :INFO : SLambda= 1.5000000 Max 1.5000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.494819E-01 0.000000E+00 6.916894E-01 9.236411E+00 9.496275E+00 0.000000E+00 2 2.228949E-01 0.000000E+00 6.703303E-02 1.185941E+00 1.936102E+00 0.000000E+00 3 2.573204E-03 0.000000E+00 3.576986E-06 5.776399E-01 1.030040E+00 0.000000E+00 4 2.789185E-06 0.000000E+00 8.190857E-07 5.384189E-06 8.701547E-06 0.000000E+00 5 1.248044E-06 0.000000E+00 4.622700E-07 2.658633E-06 5.406431E-06 0.000000E+00 6 8.369767E-09 8.118792E-09 1.180079E-08 1.397085E-07 3.449370E-07 0.000000E+00 7 8.369767E-09 -8.118792E-09 2.754932E-09 5.426272E-09 1.535334E-08 0.000000E+00 8 1.479147E-09 0.000000E+00 6.473398E-10 3.635485E-09 7.904700E-09 0.000000E+00 9 -7.128009E-11 0.000000E+00 1.511793E-11 2.175152E-10 5.052969E-10 0.000000E+00 10 1.082363E-11 0.000000E+00 5.529714E-12 1.641232E-11 3.835678E-11 0.000000E+00 11 6.255241E-13 0.000000E+00 1.390075E-13 2.550235E-12 3.550087E-12 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.631E+00 Weight 1.000E+00 Projection -2.626E-03 :INFO : Singular value 1.943E+00 Weight 1.000E+00 Projection -4.937E-04 :INFO : Singular value 1.012E+00 Weight 1.000E+00 Projection -2.534E-04 :INFO : Singular value 8.765E-06 Weight 9.005E-05 Projection -4.446E-08 :INFO : Singular value 5.436E-06 Weight 3.464E-05 Projection 1.098E-08 :INFO : Singular value 3.428E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.544E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.827E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.045E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.854E-11 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.530E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.00/11 = 27.27 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 7.92E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 20.84 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 2.207E-06 |PRATT|= 1.502E-03 ANGLE= 76.6 DEGREES :DIRQ : |MSR1|= 3.026E-06 |PRATT|= 7.918E-03 ANGLE= 30.4 DEGREES :DIRT : |MSR1|= 3.746E-06 |PRATT|= 8.059E-03 ANGLE= 44.8 DEGREES :MIX : MSE1 REGULARIZATION: 9.24E-04 GREED: 0.1420 Newton 1.00 0.000 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369825 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674446E-02 -8.178E-09 3.237E-06 :PUP002: 0 -1 -1 3.62777054E-04 -2.359E-09 4.484E-06 :PUP003: 1 -1 0 1.79397353E-04 -9.049E-10 2.505E-06 :PUP004: 0 0 -2 -1.87419679E-03 1.275E-09 -1.943E-07 :PUP005: 0 -2 0 -3.74972245E-03 2.818E-09 -8.205E-07 :PUP006: 1 -1 -2 -3.46200012E-03 2.769E-09 -1.357E-06 :PUP007: 1 -2 -1 -6.92512713E-03 5.802E-09 -2.348E-06 :PUP008: 0 -2 -2 -7.12364383E-04 7.655E-10 -1.528E-06 :PUP009: 2 -2 0 -3.56256705E-04 2.084E-10 -6.290E-07 :PUP010: 0 -1 -3 2.63528376E-04 1.969E-10 -1.065E-06 :PUP011: 0 -3 -1 2.63586466E-04 3.546E-10 -1.057E-06 :PUP012: 1 -3 0 2.63593690E-04 2.055E-10 -1.061E-06 :PDN001: 0 0 0 1.98503090E-02 -7.677E-09 -5.810E-06 :PDN002: 0 -1 -1 -3.35705465E-03 -1.435E-10 3.834E-06 :PDN003: 1 -1 0 -1.67811968E-03 -7.889E-10 3.162E-07 :PDN004: 0 0 -2 -1.64315248E-03 2.439E-09 3.126E-06 :PDN005: 0 -2 0 -3.28567181E-03 4.033E-09 4.951E-06 :PDN006: 1 -1 -2 -1.50955736E-03 1.534E-09 -1.492E-06 :PDN007: 1 -2 -1 -3.01965826E-03 2.801E-09 -3.741E-06 :PDN008: 0 -2 -2 -1.43041764E-04 -7.112E-11 -1.371E-06 :PDN009: 2 -2 0 -7.15356823E-05 1.687E-10 -6.128E-07 :PDN010: 0 -1 -3 -2.40525853E-04 9.146E-10 1.158E-06 :PDN011: 0 -3 -1 -2.40485227E-04 8.893E-10 1.408E-06 :PDN012: 1 -3 0 -2.40471386E-04 9.889E-10 1.386E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693247 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE076: 76. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00593 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00593 0.00000 0.00000 0.00593 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491704E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711889E-03 :DEN : DENSITY INTEGRAL = -1069.42381768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 124 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889582 -3.3885084 -3.3885012 -0.0716194 0.3746917 :EIG00006: 0.3746954 0.3786744 0.4693913 0.4694012 2.2955901 :EIG00011: 2.2955915 2.3128520 2.7812035 2.7812065 2.8220128 :EIG00016: 2.9712212 2.9712240 3.3893564 3.3893568 3.4123073 :EIG00021: 4.1923997 5.1679577 5.1679578 5.1797688 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081855 -3.2076924 -3.2076762 -0.0437713 0.5143899 :EIG00006: 0.5143993 0.5188641 0.6454638 0.6454879 2.3072893 :EIG00011: 2.3072932 2.3228847 2.8192027 2.8192171 2.8881233 :EIG00016: 3.0178739 3.0178881 3.4286096 3.4286108 3.4527254 :EIG00021: 4.2308681 5.2221092 5.2221092 5.2351994 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390312 -3.4064811 -3.3508738 -3.2278348 -3.1956932 -3.1704575 -0.0716188 -0.0437707 0.3730212 0.3752553 0.3792642 0.4687096 0.4694401 0.5135024 0.5153022 0.5196909 0.6455520 0.6456877 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294548 :BAN00014: 14 0.471456 0.703036 0.80495949 :BAN00015: 15 0.478422 0.706442 0.23107140 :BAN00016: 16 0.517787 0.724355 0.01203068 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861342 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008531 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302575258 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294548 :BAN00014: 14 0.471456 0.703036 0.80495949 :BAN00015: 15 0.478422 0.706442 0.23107140 :BAN00016: 16 0.517787 0.724355 0.01203068 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861342 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009667 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511763649 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953334 Ry :2S 001: 2S -59.055532257 Ry :2PP001: 2P* -50.845634792 Ry :2P 001: 2P -49.931419409 Ry :3S 001: 3S -5.867707515 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583062 Ry :2S 001: 2S -58.963705599 Ry :2PP001: 2P* -50.776051665 Ry :2P 001: 2P -49.859992943 Ry :3S 001: 3S -5.681782969 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134715 15222.345873 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369825 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011649 DN = 0.0007878 TOT = 0.0019527 :DIS : CHARGE DISTANCE ( 0.001165 for atom 1 spin 1) 0.003905 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.466E-04 , 2.764E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.828E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 12 3.00E-01 2.63E+00 8.84E-02 2.27E+00 1.20E+00 3.34E-01 1.42E-05 1.00E+00 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 4.65E-04 3.75E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.4979E+00 0.4045E+00 0.1258E+01 0.5403E+00 :INFO : Number of Memory Steps 12 Skipping 11 :INFO : SLambda= 2.2500000 Max 2.2500000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.382035E+00 0.000000E+00 2.843846E+00 9.740531E+00 1.298954E+01 0.000000E+00 2 1.582130E-01 0.000000E+00 1.137568E-01 1.647513E+00 3.955335E+00 0.000000E+00 3 6.665472E-02 0.000000E+00 1.720921E-02 5.862453E-01 8.561510E-01 0.000000E+00 4 -1.722657E-04 0.000000E+00 3.140639E-06 2.570240E-02 6.411140E-02 0.000000E+00 5 4.193304E-06 0.000000E+00 4.807348E-07 5.332680E-06 1.095030E-05 0.000000E+00 6 1.329159E-06 0.000000E+00 3.823517E-08 2.662463E-06 6.533734E-06 0.000000E+00 7 1.418637E-08 0.000000E+00 1.166402E-08 2.084190E-08 4.644299E-08 0.000000E+00 8 1.069082E-09 0.000000E+00 8.424629E-10 4.693626E-09 1.444705E-08 0.000000E+00 9 7.068354E-10 0.000000E+00 3.368832E-10 1.578757E-09 3.838209E-09 0.000000E+00 10 5.900143E-11 0.000000E+00 9.617103E-12 1.970281E-10 5.095934E-10 0.000000E+00 11 1.305679E-11 0.000000E+00 4.525119E-12 1.788907E-11 5.426989E-11 0.000000E+00 12 6.437704E-13 0.000000E+00 1.394033E-13 2.509585E-12 4.016586E-12 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.515E+01 Weight 1.000E+00 Projection -2.350E-03 :INFO : Singular value 3.547E+00 Weight 1.000E+00 Projection -1.281E-03 :INFO : Singular value 8.515E-01 Weight 1.000E+00 Projection -2.341E-04 :INFO : Singular value 6.165E-02 Weight 9.998E-01 Projection -2.784E-04 :INFO : Singular value 1.109E-05 Weight 1.295E-04 Projection -9.388E-08 :INFO : Singular value 6.617E-06 Weight 4.615E-05 Projection -1.437E-08 :INFO : Singular value 4.927E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.484E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.449E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.088E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.454E-11 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.988E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.00/12 = 33.33 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 4.07E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 24.20 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 5.317E-07 |PRATT|= 1.743E-03 ANGLE= 110.7 DEGREES :DIRQ : |MSR1|= 2.079E-06 |PRATT|= 7.916E-03 ANGLE= 166.1 DEGREES :DIRT : |MSR1|= 2.146E-06 |PRATT|= 8.106E-03 ANGLE= 159.6 DEGREES :MIX : MSE1 REGULARIZATION: 9.74E-04 GREED: 0.1384 Newton 1.00 0.000 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369825 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674425E-02 -2.092E-09 3.244E-06 :PUP002: 0 -1 -1 3.62776003E-04 -1.051E-09 4.488E-06 :PUP003: 1 -1 0 1.79396674E-04 -6.791E-10 2.507E-06 :PUP004: 0 0 -2 -1.87419663E-03 1.551E-10 -1.955E-07 :PUP005: 0 -2 0 -3.74972214E-03 3.101E-10 -8.230E-07 :PUP006: 1 -1 -2 -3.46199952E-03 6.053E-10 -1.360E-06 :PUP007: 1 -2 -1 -6.92512602E-03 1.107E-09 -2.354E-06 :PUP008: 0 -2 -2 -7.12364027E-04 3.560E-10 -1.529E-06 :PUP009: 2 -2 0 -3.56256522E-04 1.831E-10 -6.293E-07 :PUP010: 0 -1 -3 2.63528603E-04 2.266E-10 -1.065E-06 :PUP011: 0 -3 -1 2.63586672E-04 2.054E-10 -1.057E-06 :PUP012: 1 -3 0 2.63593919E-04 2.292E-10 -1.061E-06 :PDN001: 0 0 0 1.98503083E-02 -7.317E-10 -5.803E-06 :PDN002: 0 -1 -1 -3.35705464E-03 3.005E-12 3.835E-06 :PDN003: 1 -1 0 -1.67811929E-03 3.861E-10 3.175E-07 :PDN004: 0 0 -2 -1.64315321E-03 -7.219E-10 3.123E-06 :PDN005: 0 -2 0 -3.28567282E-03 -1.011E-09 4.947E-06 :PDN006: 1 -1 -2 -1.50955692E-03 4.425E-10 -1.494E-06 :PDN007: 1 -2 -1 -3.01965727E-03 9.891E-10 -3.744E-06 :PDN008: 0 -2 -2 -1.43041358E-04 4.062E-10 -1.371E-06 :PDN009: 2 -2 0 -7.15355929E-05 8.944E-11 -6.130E-07 :PDN010: 0 -1 -3 -2.40526068E-04 -2.155E-10 1.157E-06 :PDN011: 0 -3 -1 -2.40485433E-04 -2.064E-10 1.407E-06 :PDN012: 1 -3 0 -2.40471638E-04 -2.520E-10 1.385E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE077: 77. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491705E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711891E-03 :DEN : DENSITY INTEGRAL = -1069.42381637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 121 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889582 -3.3885083 -3.3885011 -0.0716194 0.3746918 :EIG00006: 0.3746954 0.3786744 0.4693913 0.4694012 2.2955901 :EIG00011: 2.2955915 2.3128520 2.7812035 2.7812065 2.8220128 :EIG00016: 2.9712212 2.9712240 3.3893564 3.3893568 3.4123073 :EIG00021: 4.1923997 5.1679578 5.1679578 5.1797688 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081855 -3.2076924 -3.2076762 -0.0437714 0.5143899 :EIG00006: 0.5143992 0.5188640 0.6454638 0.6454878 2.3072892 :EIG00011: 2.3072932 2.3228846 2.8192027 2.8192171 2.8881233 :EIG00016: 3.0178739 3.0178880 3.4286096 3.4286108 3.4527254 :EIG00021: 4.2308680 5.2221092 5.2221092 5.2351994 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390312 -3.4064810 -3.3508738 -3.2278348 -3.1956933 -3.1704575 -0.0716188 -0.0437708 0.3730212 0.3752553 0.3792642 0.4687096 0.4694400 0.5135024 0.5153021 0.5196908 0.6455519 0.6456877 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294545 :BAN00014: 14 0.471456 0.703036 0.80495950 :BAN00015: 15 0.478422 0.706442 0.23107139 :BAN00016: 16 0.517787 0.724355 0.01203071 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861348 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008529 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302575281 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294545 :BAN00014: 14 0.471456 0.703036 0.80495950 :BAN00015: 15 0.478422 0.706442 0.23107139 :BAN00016: 16 0.517787 0.724355 0.01203071 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861348 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009665 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511763780 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953499 Ry :2S 001: 2S -59.055532337 Ry :2PP001: 2P* -50.845634885 Ry :2P 001: 2P -49.931419501 Ry :3S 001: 3S -5.867707505 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583228 Ry :2S 001: 2S -58.963705703 Ry :2PP001: 2P* -50.776051777 Ry :2P 001: 2P -49.859993054 Ry :3S 001: 3S -5.681783006 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134717 15222.345875 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369825 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011650 DN = 0.0007880 TOT = 0.0019530 :DIS : CHARGE DISTANCE ( 0.001165 for atom 1 spin 1) 0.003906 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.764E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.829E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 13 2.67E-01 2.54E-01 2.77E-01 4.01E+00 1.09E+00 2.92E-01 2.86E-05 7.24E-01 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 1.00E+00 3.82E-01 4.07E-02 2.25E+00 4.65E-04 3.75E-06 6.18E-01 25 1.38E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.65E-04 2.15E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.5658E+00 0.4866E+00 0.1326E+01 0.5658E+00 :INFO : Number of Memory Steps 12 Skipping 12 :INFO : SLambda= 0.1946548 Max 2.0551243 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.254352E+00 0.000000E+00 2.084059E+00 8.802100E+00 9.017388E+00 0.000000E+00 2 1.177863E+00 0.000000E+00 1.738171E+00 2.652697E+00 3.083431E+00 0.000000E+00 3 8.969937E-02 0.000000E+00 1.763902E-02 4.588083E-01 4.843992E-01 0.000000E+00 4 1.416820E-03 0.000000E+00 1.137948E-03 8.484854E-02 9.888239E-02 0.000000E+00 5 4.141377E-05 0.000000E+00 5.186683E-07 1.542831E-03 1.738746E-03 0.000000E+00 6 3.605458E-06 0.000000E+00 4.135271E-07 2.259829E-06 2.352477E-06 0.000000E+00 7 3.303813E-08 0.000000E+00 8.590703E-09 2.613069E-07 3.187613E-07 0.000000E+00 8 2.661069E-09 0.000000E+00 1.175889E-09 1.596086E-08 1.776020E-08 0.000000E+00 9 -7.195617E-10 0.000000E+00 6.189730E-10 8.423034E-10 8.684301E-10 9.999997E-11 10 2.995015E-10 0.000000E+00 1.160562E-11 6.347943E-10 8.684301E-10 -9.999997E-11 11 1.013000E-11 0.000000E+00 5.467883E-12 2.603705E-11 2.328772E-12 0.000000E+00 12 5.326786E-13 0.000000E+00 1.364041E-13 2.182635E-12 2.737738E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.044E+00 Weight 1.000E+00 Projection -2.767E-03 :INFO : Singular value 3.085E+00 Weight 1.000E+00 Projection -2.758E-05 :INFO : Singular value 4.843E-01 Weight 1.000E+00 Projection -2.302E-04 :INFO : Singular value 9.858E-02 Weight 9.999E-01 Projection -8.488E-04 :INFO : Singular value 1.739E-03 Weight 7.960E-01 Projection -9.547E-05 :INFO : Singular value 2.356E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.185E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.777E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 9.747E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.846E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.735E-11 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.327E-12 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.80/12 = 39.97 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 30.58 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 9.921E-07 |PRATT|= 2.203E-03 ANGLE= 100.7 DEGREES :DIRQ : |MSR1|= 1.584E-06 |PRATT|= 7.918E-03 ANGLE= 151.1 DEGREES :DIRT : |MSR1|= 1.869E-06 |PRATT|= 8.218E-03 ANGLE= 137.8 DEGREES :MIX : MSD1 REGULARIZATION: 8.80E-04 GREED: 0.1366 Newton 1.00 0.000 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674447E-02 2.191E-09 3.246E-06 :PUP002: 0 -1 -1 3.62777843E-04 1.840E-09 4.488E-06 :PUP003: 1 -1 0 1.79397630E-04 9.561E-10 2.507E-06 :PUP004: 0 0 -2 -1.87419734E-03 -7.055E-10 -1.956E-07 :PUP005: 0 -2 0 -3.74972332E-03 -1.178E-09 -8.233E-07 :PUP006: 1 -1 -2 -3.46200100E-03 -1.479E-09 -1.360E-06 :PUP007: 1 -2 -1 -6.92512894E-03 -2.913E-09 -2.355E-06 :PUP008: 0 -2 -2 -7.12364396E-04 -3.692E-10 -1.529E-06 :PUP009: 2 -2 0 -3.56256823E-04 -3.018E-10 -6.294E-07 :PUP010: 0 -1 -3 2.63528197E-04 -4.060E-10 -1.065E-06 :PUP011: 0 -3 -1 2.63586345E-04 -3.262E-10 -1.057E-06 :PUP012: 1 -3 0 2.63593523E-04 -3.967E-10 -1.061E-06 :PDN001: 0 0 0 1.98503103E-02 1.977E-09 -5.802E-06 :PDN002: 0 -1 -1 -3.35705401E-03 6.382E-10 3.835E-06 :PDN003: 1 -1 0 -1.67811877E-03 5.240E-10 3.170E-07 :PDN004: 0 0 -2 -1.64315437E-03 -1.166E-09 3.124E-06 :PDN005: 0 -2 0 -3.28567500E-03 -2.173E-09 4.948E-06 :PDN006: 1 -1 -2 -1.50955770E-03 -7.834E-10 -1.494E-06 :PDN007: 1 -2 -1 -3.01965876E-03 -1.485E-09 -3.745E-06 :PDN008: 0 -2 -2 -1.43041400E-04 -4.166E-11 -1.372E-06 :PDN009: 2 -2 0 -7.15356293E-05 -3.648E-11 -6.130E-07 :PDN010: 0 -1 -3 -2.40526678E-04 -6.095E-10 1.158E-06 :PDN011: 0 -3 -1 -2.40486073E-04 -6.390E-10 1.408E-06 :PDN012: 1 -3 0 -2.40472278E-04 -6.403E-10 1.385E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE078: 78. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00592 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00592 0.00000 0.00000 0.00592 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491708E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711895E-03 :DEN : DENSITY INTEGRAL = -1069.42381665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889581 -3.3885083 -3.3885011 -0.0716194 0.3746918 :EIG00006: 0.3746955 0.3786745 0.4693914 0.4694012 2.2955901 :EIG00011: 2.2955915 2.3128520 2.7812036 2.7812066 2.8220128 :EIG00016: 2.9712212 2.9712240 3.3893564 3.3893568 3.4123073 :EIG00021: 4.1923998 5.1679578 5.1679578 5.1797688 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081855 -3.2076924 -3.2076763 -0.0437713 0.5143899 :EIG00006: 0.5143992 0.5188640 0.6454638 0.6454878 2.3072893 :EIG00011: 2.3072933 2.3228847 2.8192027 2.8192171 2.8881233 :EIG00016: 3.0178739 3.0178881 3.4286096 3.4286108 3.4527254 :EIG00021: 4.2308681 5.2221092 5.2221092 5.2351994 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390311 -3.4064810 -3.3508738 -3.2278348 -3.1956933 -3.1704575 -0.0716188 -0.0437707 0.3730212 0.3752554 0.3792642 0.4687096 0.4694401 0.5135024 0.5153021 0.5196908 0.6455519 0.6456877 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459288 0.566714 0.95294543 :BAN00014: 14 0.471456 0.703036 0.80495951 :BAN00015: 15 0.478422 0.706442 0.23107138 :BAN00016: 16 0.517787 0.724355 0.01203074 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861660 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008533 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302575029 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385141 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459288 0.566714 0.95294543 :BAN00014: 14 0.471456 0.703036 0.80495951 :BAN00015: 15 0.478422 0.706442 0.23107138 :BAN00016: 16 0.517787 0.724355 0.01203074 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112659 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407861660 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009669 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511763705 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953505 Ry :2S 001: 2S -59.055532333 Ry :2PP001: 2P* -50.845634885 Ry :2P 001: 2P -49.931419500 Ry :3S 001: 3S -5.867707471 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583233 Ry :2S 001: 2S -58.963705724 Ry :2PP001: 2P* -50.776051795 Ry :2P 001: 2P -49.859993072 Ry :3S 001: 3S -5.681783012 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134717 15222.345875 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011653 DN = 0.0007881 TOT = 0.0019534 :DIS : CHARGE DISTANCE ( 0.001165 for atom 1 spin 1) 0.003907 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.764E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.830E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 14 2.98E-01 8.18E-01 1.16E-01 2.93E+00 7.77E-01 5.63E-01 1.38E-05 1.00E+00 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 1.00E+00 3.82E-01 4.07E-02 2.25E+00 4.65E-04 3.75E-06 6.18E-01 25 1.38E-01 1.00E+00 3.82E-01 2.50E-02 1.95E-01 2.65E-04 2.15E-06 6.18E-01 26 1.37E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.27E-04 1.87E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.6588E+00 0.5218E+00 0.1387E+01 0.6588E+00 :INFO : Number of Memory Steps 12 Skipping 13 :INFO : SLambda= 1.0000000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.684197E+00 0.000000E+00 3.165167E+00 8.362675E+00 1.034302E+01 0.000000E+00 2 1.720391E+00 0.000000E+00 1.936373E+00 2.659037E+00 4.857374E+00 0.000000E+00 3 1.352275E-01 0.000000E+00 8.807033E-02 5.897951E-01 8.234502E-01 0.000000E+00 4 5.865415E-02 0.000000E+00 1.772536E-02 3.566872E-01 5.159109E-01 0.000000E+00 5 1.628539E-03 0.000000E+00 1.065931E-03 3.062953E-02 5.811161E-02 0.000000E+00 6 -1.406819E-04 0.000000E+00 2.991926E-07 1.173629E-03 2.086355E-03 0.000000E+00 7 9.166941E-08 0.000000E+00 1.647323E-08 1.557495E-06 1.954446E-06 0.000000E+00 8 1.285565E-10 1.380119E-09 2.079217E-09 2.276297E-08 3.550915E-08 0.000000E+00 9 1.285565E-10 -1.380119E-09 4.816243E-10 1.979248E-09 2.352830E-09 0.000000E+00 10 -1.306023E-10 0.000000E+00 1.915671E-11 3.026351E-10 6.369450E-10 0.000000E+00 11 3.558256E-11 0.000000E+00 6.605479E-12 3.286777E-11 2.826021E-12 0.000000E+00 12 6.838236E-13 0.000000E+00 1.405096E-13 2.184365E-12 5.709095E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.112E+01 Weight 1.000E+00 Projection -2.781E-03 :INFO : Singular value 4.902E+00 Weight 1.000E+00 Projection -6.445E-04 :INFO : Singular value 8.080E-01 Weight 1.000E+00 Projection -5.546E-04 :INFO : Singular value 4.958E-01 Weight 1.000E+00 Projection -1.076E-03 :INFO : Singular value 5.690E-02 Weight 9.998E-01 Projection -4.974E-04 :INFO : Singular value 2.082E-03 Weight 8.611E-01 Projection -1.334E-04 :INFO : Singular value 1.965E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.549E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.432E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.167E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.695E-11 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.818E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.86/12 = 48.84 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 35.17 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 3.498E-06 |PRATT|= 2.534E-03 ANGLE= 100.9 DEGREES :DIRQ : |MSR1|= 4.433E-06 |PRATT|= 7.919E-03 ANGLE= 164.4 DEGREES :DIRT : |MSR1|= 5.647E-06 |PRATT|= 8.314E-03 ANGLE= 139.1 DEGREES :MIX : MSE1 REGULARIZATION: 8.36E-04 GREED: 0.1357 Newton 1.00 0.001 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674353E-02 -9.358E-09 3.244E-06 :PUP002: 0 -1 -1 3.62772342E-04 -5.501E-09 4.487E-06 :PUP003: 1 -1 0 1.79394561E-04 -3.069E-09 2.506E-06 :PUP004: 0 0 -2 -1.87419594E-03 1.393E-09 -1.948E-07 :PUP005: 0 -2 0 -3.74972047E-03 2.849E-09 -8.221E-07 :PUP006: 1 -1 -2 -3.46199729E-03 3.707E-09 -1.358E-06 :PUP007: 1 -2 -1 -6.92512170E-03 7.231E-09 -2.352E-06 :PUP008: 0 -2 -2 -7.12362733E-04 1.663E-09 -1.529E-06 :PUP009: 2 -2 0 -3.56256034E-04 7.894E-10 -6.291E-07 :PUP010: 0 -1 -3 2.63529296E-04 1.100E-09 -1.065E-06 :PUP011: 0 -3 -1 2.63587439E-04 1.093E-09 -1.057E-06 :PUP012: 1 -3 0 2.63594629E-04 1.106E-09 -1.061E-06 :PDN001: 0 0 0 1.98503059E-02 -4.327E-09 -5.805E-06 :PDN002: 0 -1 -1 -3.35705519E-03 -1.183E-09 3.835E-06 :PDN003: 1 -1 0 -1.67811882E-03 -4.707E-11 3.166E-07 :PDN004: 0 0 -2 -1.64315475E-03 -3.792E-10 3.125E-06 :PDN005: 0 -2 0 -3.28567520E-03 -1.998E-10 4.950E-06 :PDN006: 1 -1 -2 -1.50955528E-03 2.426E-09 -1.493E-06 :PDN007: 1 -2 -1 -3.01965377E-03 4.985E-09 -3.744E-06 :PDN008: 0 -2 -2 -1.43040246E-04 1.154E-09 -1.371E-06 :PDN009: 2 -2 0 -7.15351832E-05 4.462E-10 -6.129E-07 :PDN010: 0 -1 -3 -2.40526611E-04 6.681E-11 1.158E-06 :PDN011: 0 -3 -1 -2.40486024E-04 4.804E-11 1.408E-06 :PDN012: 1 -3 0 -2.40472262E-04 1.634E-11 1.386E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693249 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE079: 79. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00591 *10**21 V / m**2 V20 TOT/SRF= 0.00512 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00591 0.00000 0.00000 0.00591 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491706E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711896E-03 :DEN : DENSITY INTEGRAL = -1069.42380739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889584 -3.3885085 -3.3885013 -0.0716195 0.3746916 :EIG00006: 0.3746953 0.3786743 0.4693912 0.4694010 2.2955900 :EIG00011: 2.2955914 2.3128519 2.7812034 2.7812064 2.8220126 :EIG00016: 2.9712211 2.9712239 3.3893563 3.3893567 3.4123072 :EIG00021: 4.1923996 5.1679576 5.1679577 5.1797687 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081858 -3.2076927 -3.2076766 -0.0437715 0.5143896 :EIG00006: 0.5143990 0.5188638 0.6454636 0.6454876 2.3072891 :EIG00011: 2.3072931 2.3228845 2.8192026 2.8192169 2.8881231 :EIG00016: 3.0178737 3.0178879 3.4286094 3.4286106 3.4527252 :EIG00021: 4.2308679 5.2221090 5.2221090 5.2351992 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390314 -3.4064812 -3.3508740 -3.2278351 -3.1956936 -3.1704578 -0.0716189 -0.0437709 0.3730211 0.3752552 0.3792641 0.4687094 0.4694398 0.5135021 0.5153019 0.5196906 0.6455517 0.6456874 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459288 0.566714 0.95294539 :BAN00014: 14 0.471456 0.703036 0.80495952 :BAN00015: 15 0.478422 0.706441 0.23107136 :BAN00016: 16 0.517787 0.724354 0.01203079 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407859600 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008535 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302576722 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298440 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915351 :BAN00013: 13 0.459288 0.566714 0.95294539 :BAN00014: 14 0.471456 0.703036 0.80495952 :BAN00015: 15 0.478422 0.706441 0.23107136 :BAN00016: 16 0.517787 0.724354 0.01203079 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407859600 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009669 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893056 :SUM : SUM OF EIGENVALUES = -8.511765166 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954160 Ry :2S 001: 2S -59.055532833 Ry :2PP001: 2P* -50.845635409 Ry :2P 001: 2P -49.931420022 Ry :3S 001: 3S -5.867707698 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583891 Ry :2S 001: 2S -58.963706260 Ry :2PP001: 2P* -50.776052348 Ry :2P 001: 2P -49.859993624 Ry :3S 001: 3S -5.681783317 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134723 15222.345881 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368942 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017766 :OTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369826 TOT = 24.982234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011661 DN = 0.0007881 TOT = 0.0019542 :DIS : CHARGE DISTANCE ( 0.001166 for atom 1 spin 1) 0.003908 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.467E-04 , 2.765E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.979E-01 , 8.834E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 15 3.00E-01 2.16E+00 2.93E-01 1.87E+00 1.08E+00 4.40E-01 8.81E-06 7.26E-01 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 1.00E+00 3.82E-01 4.07E-02 2.25E+00 4.65E-04 3.75E-06 6.18E-01 25 1.38E-01 1.00E+00 3.82E-01 2.50E-02 1.95E-01 2.65E-04 2.15E-06 6.18E-01 26 1.37E-01 1.00E+00 3.82E-01 2.50E-02 1.00E+00 2.27E-04 1.87E-06 6.18E-01 27 1.36E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 6.79E-04 5.65E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.7875E+00 0.6001E+00 0.1377E+01 0.8554E+00 :INFO : Number of Memory Steps 12 Skipping 14 :INFO : SLambda= 1.4586908 Max 1.4586908 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.431247E+00 0.000000E+00 6.598951E+00 9.019413E+00 1.618652E+01 0.000000E+00 2 8.243502E-01 0.000000E+00 8.126115E-01 2.562488E+00 4.510563E+00 0.000000E+00 3 5.424062E-02 0.000000E+00 2.208887E-02 3.772410E-01 4.393296E-01 0.000000E+00 4 1.239082E-02 0.000000E+00 7.019672E-03 3.184057E-02 6.618078E-02 0.000000E+00 5 2.391775E-03 0.000000E+00 1.760666E-03 7.487881E-03 2.022432E-02 0.000000E+00 6 1.992585E-05 2.081286E-05 5.495442E-05 1.447333E-03 2.839120E-03 0.000000E+00 7 1.992585E-05 -2.081286E-05 3.419766E-08 8.182473E-05 6.774951E-05 0.000000E+00 8 2.858416E-08 0.000000E+00 4.230250E-09 7.537906E-07 5.987962E-07 0.000000E+00 9 5.212939E-09 0.000000E+00 3.741191E-10 3.604222E-09 8.570929E-09 0.000000E+00 10 3.861356E-10 0.000000E+00 1.282409E-10 9.728970E-10 2.128657E-09 0.000000E+00 11 2.021447E-11 0.000000E+00 7.685688E-12 3.536587E-11 6.750246E-11 0.000000E+00 12 7.430725E-13 0.000000E+00 1.747078E-13 3.088162E-12 3.453557E-12 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.767E+01 Weight 1.000E+00 Projection -2.348E-03 :INFO : Singular value 4.609E+00 Weight 1.000E+00 Projection -1.968E-03 :INFO : Singular value 4.434E-01 Weight 1.000E+00 Projection -1.043E-03 :INFO : Singular value 6.260E-02 Weight 9.998E-01 Projection -9.031E-04 :INFO : Singular value 1.945E-02 Weight 9.979E-01 Projection -5.298E-04 :INFO : Singular value 2.800E-03 Weight 9.060E-01 Projection -3.389E-04 :INFO : Singular value 6.742E-05 Weight 5.556E-03 Projection 1.827E-06 :INFO : Singular value 6.006E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 9.989E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.824E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.714E-11 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.449E-12 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.91/12 = 49.24 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 37.70 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 5.698E-06 |PRATT|= 2.717E-03 ANGLE= 53.2 DEGREES :DIRQ : |MSR1|= 1.074E-05 |PRATT|= 7.922E-03 ANGLE= 12.3 DEGREES :DIRT : |MSR1|= 1.216E-05 |PRATT|= 8.375E-03 ANGLE= 24.8 DEGREES :MIX : MSE1 REGULARIZATION: 9.02E-04 GREED: 0.1353 Newton 1.00 0.001 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017765 :CTO001: CHARGE SPHERE 1 UP = 13.612410 DN = 11.369825 TOT = 24.982235 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674282E-02 -7.126E-09 3.251E-06 :PUP002: 0 -1 -1 3.62774543E-04 2.201E-09 4.493E-06 :PUP003: 1 -1 0 1.79396414E-04 1.853E-09 2.509E-06 :PUP004: 0 0 -2 -1.87419517E-03 7.750E-10 -1.960E-07 :PUP005: 0 -2 0 -3.74971876E-03 1.710E-09 -8.245E-07 :PUP006: 1 -1 -2 -3.46199598E-03 1.314E-09 -1.362E-06 :PUP007: 1 -2 -1 -6.92511845E-03 3.254E-09 -2.359E-06 :PUP008: 0 -2 -2 -7.12363355E-04 -6.221E-10 -1.530E-06 :PUP009: 2 -2 0 -3.56256460E-04 -4.260E-10 -6.299E-07 :PUP010: 0 -1 -3 2.63528241E-04 -1.056E-09 -1.066E-06 :PUP011: 0 -3 -1 2.63586571E-04 -8.676E-10 -1.058E-06 :PUP012: 1 -3 0 2.63593576E-04 -1.052E-09 -1.062E-06 :PDN001: 0 0 0 1.98502918E-02 -1.411E-08 -5.802E-06 :PDN002: 0 -1 -1 -3.35705234E-03 2.852E-09 3.838E-06 :PDN003: 1 -1 0 -1.67811881E-03 1.228E-11 3.173E-07 :PDN004: 0 0 -2 -1.64314984E-03 4.917E-09 3.125E-06 :PDN005: 0 -2 0 -3.28566672E-03 8.478E-09 4.950E-06 :PDN006: 1 -1 -2 -1.50955525E-03 2.654E-11 -1.496E-06 :PDN007: 1 -2 -1 -3.01965425E-03 -4.757E-10 -3.749E-06 :PDN008: 0 -2 -2 -1.43041622E-04 -1.376E-09 -1.373E-06 :PDN009: 2 -2 0 -7.15356488E-05 -4.656E-10 -6.133E-07 :PDN010: 0 -1 -3 -2.40524700E-04 1.911E-09 1.158E-06 :PDN011: 0 -3 -1 -2.40483992E-04 2.032E-09 1.408E-06 :PDN012: 1 -3 0 -2.40470189E-04 2.073E-09 1.386E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693249 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE080: 80. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00593 *10**21 V / m**2 V20 TOT/SRF= 0.00513 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 0.00000 0.00000 0.00000 0.00593 0.00000 0.00000 0.00593 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491701E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711885E-03 :DEN : DENSITY INTEGRAL = -1069.42380388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889585 -3.3885087 -3.3885015 -0.0716197 0.3746914 :EIG00006: 0.3746951 0.3786741 0.4693910 0.4694009 2.2955897 :EIG00011: 2.2955911 2.3128516 2.7812032 2.7812062 2.8220124 :EIG00016: 2.9712208 2.9712236 3.3893560 3.3893564 3.4123069 :EIG00021: 4.1923994 5.1679574 5.1679574 5.1797684 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081857 -3.2076927 -3.2076765 -0.0437717 0.5143897 :EIG00006: 0.5143990 0.5188638 0.6454636 0.6454876 2.3072889 :EIG00011: 2.3072929 2.3228843 2.8192024 2.8192168 2.8881230 :EIG00016: 3.0178735 3.0178877 3.4286093 3.4286105 3.4527251 :EIG00021: 4.2308677 5.2221089 5.2221089 5.2351991 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390315 -3.4064814 -3.3508741 -3.2278350 -3.1956935 -3.1704578 -0.0716192 -0.0437711 0.3730209 0.3752550 0.3792639 0.4687093 0.4694398 0.5135022 0.5153019 0.5196906 0.6455517 0.6456874 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294552 :BAN00014: 14 0.471455 0.703036 0.80495947 :BAN00015: 15 0.478422 0.706442 0.23107143 :BAN00016: 16 0.517787 0.724354 0.01203063 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407858318 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008530 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106945 :SUM : SUM OF EIGENVALUES = -8.302577751 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047099 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983943 :BAN00012: 12 0.415246 0.546715 0.99915352 :BAN00013: 13 0.459288 0.566714 0.95294552 :BAN00014: 14 0.471455 0.703036 0.80495947 :BAN00015: 15 0.478422 0.706442 0.23107143 :BAN00016: 16 0.517787 0.724354 0.01203063 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407858318 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009669 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511765285 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39542 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954606 Ry :2S 001: 2S -59.055533042 Ry :2PP001: 2P* -50.845635642 Ry :2P 001: 2P -49.931420253 Ry :3S 001: 3S -5.867707833 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584336 Ry :2S 001: 2S -58.963706357 Ry :2PP001: 2P* -50.776052496 Ry :2P 001: 2P -49.859993767 Ry :3S 001: 3S -5.681783222 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211158 0.000000 15215.134728 15222.345886 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.349 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523447 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613435 DN = 11.368941 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017765 :OTO001: CHARGE SPHERE 1 UP = 13.612410 DN = 11.369825 TOT = 24.982235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011646 DN = 0.0007873 TOT = 0.0019519 :DIS : CHARGE DISTANCE ( 0.001165 for atom 1 spin 1) 0.003904 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.465E-04 , 2.762E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.977E-01 , 8.826E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 16 2.55E-01 8.80E-01 3.49E-01 1.70E+00 4.32E-01 1.18E-01 5.09E-06 6.53E-01 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 1.00E+00 3.82E-01 4.07E-02 2.25E+00 4.65E-04 3.75E-06 6.18E-01 25 1.38E-01 1.00E+00 3.82E-01 2.50E-02 1.95E-01 2.65E-04 2.15E-06 6.18E-01 26 1.37E-01 1.00E+00 3.82E-01 2.50E-02 1.00E+00 2.27E-04 1.87E-06 6.18E-01 27 1.36E-01 1.00E+00 3.82E-01 2.50E-02 1.46E+00 6.79E-04 5.65E-06 6.18E-01 28 1.35E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.45E-03 1.22E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.7425E+00 0.6223E+00 0.1677E+01 0.8661E+00 :INFO : Number of Memory Steps 12 Skipping 15 :INFO : SLambda= 0.7336840 Max 1.5750173 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.270398E+00 0.000000E+00 6.174426E+00 8.230329E+00 1.254161E+01 0.000000E+00 2 3.312072E-01 0.000000E+00 4.264974E-01 3.677107E+00 4.208587E+00 0.000000E+00 3 1.566067E-02 0.000000E+00 8.511091E-03 8.015246E-02 9.205447E-02 0.000000E+00 4 8.396336E-03 0.000000E+00 4.342930E-03 9.434113E-03 1.579505E-02 0.000000E+00 5 1.547384E-03 0.000000E+00 9.955947E-04 2.194878E-03 3.221459E-03 0.000000E+00 6 9.800107E-05 0.000000E+00 4.846145E-05 6.005730E-04 1.008296E-03 0.000000E+00 7 1.367086E-05 0.000000E+00 1.966588E-06 1.752796E-04 7.785538E-05 0.000000E+00 8 1.017416E-06 0.000000E+00 1.488904E-08 5.843035E-06 9.170730E-06 0.000000E+00 9 4.466197E-10 2.060587E-09 1.117342E-09 5.950725E-07 2.172664E-08 9.997441E-11 10 4.466197E-10 -2.060587E-09 2.472303E-10 9.416834E-10 2.172664E-08 -9.997441E-11 11 4.791608E-10 0.000000E+00 2.895422E-11 1.911144E-10 1.182038E-09 0.000000E+00 12 1.887337E-12 0.000000E+00 4.675255E-13 5.704000E-12 1.247503E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.275E+01 Weight 1.000E+00 Projection -1.779E-03 :INFO : Singular value 4.239E+00 Weight 1.000E+00 Projection -3.290E-03 :INFO : Singular value 9.223E-02 Weight 9.999E-01 Projection -1.736E-04 :INFO : Singular value 1.584E-02 Weight 9.973E-01 Projection -7.475E-05 :INFO : Singular value 3.286E-03 Weight 9.410E-01 Projection -2.557E-04 :INFO : Singular value 1.037E-03 Weight 6.137E-01 Projection 4.026E-04 :INFO : Singular value 7.832E-05 Weight 8.975E-03 Projection 2.099E-06 :INFO : Singular value 8.887E-06 Weight 1.166E-04 Projection -7.858E-08 :INFO : Singular value 4.901E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 9.456E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.145E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.247E-11 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.56/12 = 46.34 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.50E-02 Charge 3.50E-02 (e) :DTRUS: Lambda 1.327E-02 Increment 9.095E-13 Iterations 106 DMIX 0.1346 :INFOA: Angle SubSpace to MSR1 0.20 :DIRM : MEMORY 12/8 RESCALE 47.42 RED 1.00 PRED 0.38 NEXT 0.00 BETA 0.62 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 6.729E-05 |PRATT|= 3.413E-03 ANGLE= 10.8 DEGREES :DIRQ : |MSR1|= 2.047E-04 |PRATT|= 7.914E-03 ANGLE= 7.1 DEGREES :DIRT : |MSR1|= 2.155E-04 |PRATT|= 8.619E-03 ANGLE= 9.2 DEGREES :MIX : MSD1 REGULARIZATION: 8.23E-04 GREED: 0.1351 LMStep 0.94 0.025 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524268 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612438 DN = 11.369798 TOT = 24.982236 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24264 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10675034E-02 7.519E-08 3.261E-06 :PUP002: 0 -1 -1 3.62862692E-04 8.815E-08 4.490E-06 :PUP003: 1 -1 0 1.79452953E-04 5.654E-08 2.507E-06 :PUP004: 0 0 -2 -1.87420439E-03 -9.221E-09 -1.971E-07 :PUP005: 0 -2 0 -3.74973997E-03 -2.121E-08 -8.266E-07 :PUP006: 1 -1 -2 -3.46202868E-03 -3.270E-08 -1.364E-06 :PUP007: 1 -2 -1 -6.92517424E-03 -5.579E-08 -2.363E-06 :PUP008: 0 -2 -2 -7.12394589E-04 -3.123E-08 -1.530E-06 :PUP009: 2 -2 0 -3.56270897E-04 -1.444E-08 -6.296E-07 :PUP010: 0 -1 -3 2.63502736E-04 -2.550E-08 -1.065E-06 :PUP011: 0 -3 -1 2.63562092E-04 -2.448E-08 -1.057E-06 :PUP012: 1 -3 0 2.63567897E-04 -2.568E-08 -1.061E-06 :PDN001: 0 0 0 1.98501952E-02 -9.661E-08 -5.785E-06 :PDN002: 0 -1 -1 -3.35701378E-03 3.856E-08 3.832E-06 :PDN003: 1 -1 0 -1.67812497E-03 -6.167E-09 3.158E-07 :PDN004: 0 0 -2 -1.64307811E-03 7.173E-08 3.121E-06 :PDN005: 0 -2 0 -3.28554594E-03 1.208E-07 4.943E-06 :PDN006: 1 -1 -2 -1.50958725E-03 -3.200E-08 -1.496E-06 :PDN007: 1 -2 -1 -3.01972838E-03 -7.413E-08 -3.748E-06 :PDN008: 0 -2 -2 -1.43074745E-04 -3.312E-08 -1.372E-06 :PDN009: 2 -2 0 -7.15493347E-05 -1.369E-08 -6.130E-07 :PDN010: 0 -1 -3 -2.40496818E-04 2.788E-08 1.156E-06 :PDN011: 0 -3 -1 -2.40452992E-04 3.100E-08 1.406E-06 :PDN012: 1 -3 0 -2.40439186E-04 3.100E-08 1.384E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693249 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE081: 81. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00615 *10**21 V / m**2 V20 TOT/SRF= 0.00533 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00308 0.00000 0.00000 -0.00308 0.00000 0.00000 0.00000 -0.00308 0.00000 0.00000 -0.00308 0.00000 0.00000 0.00000 0.00615 0.00000 0.00000 0.00615 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491631E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711688E-03 :DEN : DENSITY INTEGRAL = -1069.42382914 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76668 v5,v5c,v5x -0.98927 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889589 -3.3885094 -3.3885015 -0.0716206 0.3746901 :EIG00006: 0.3746943 0.3786730 0.4693910 0.4694018 2.2955888 :EIG00011: 2.2955903 2.3128507 2.7812023 2.7812057 2.8220116 :EIG00016: 2.9712200 2.9712232 3.3893549 3.3893554 3.4123059 :EIG00021: 4.1923985 5.1679564 5.1679564 5.1797674 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081821 -3.2076892 -3.2076727 -0.0437710 0.5143932 :EIG00006: 0.5144026 0.5188674 0.6454656 0.6454900 2.3072894 :EIG00011: 2.3072934 2.3228848 2.8192029 2.8192174 2.8881242 :EIG00016: 3.0178743 3.0178886 3.4286108 3.4286120 3.4527265 :EIG00021: 4.2308687 5.2221101 5.2221101 5.2352003 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390314 -3.4064820 -3.3508742 -3.2278317 -3.1956903 -3.1704540 -0.0716200 -0.0437704 0.3730196 0.3752541 0.3792627 0.4687093 0.4694406 0.5135057 0.5153055 0.5196941 0.6455538 0.6456898 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192718 -3.170284 1.00000000 :BAN00007: 7 -0.074925 0.309352 1.00000000 :BAN00008: 8 -0.047098 0.337361 1.00000000 :BAN00009: 9 0.298438 0.385140 1.00000000 :BAN00010: 10 0.308456 0.437264 1.00000000 :BAN00011: 11 0.377651 0.543695 0.99983953 :BAN00012: 12 0.415246 0.546715 0.99915376 :BAN00013: 13 0.459290 0.566713 0.95294820 :BAN00014: 14 0.471456 0.703040 0.80495839 :BAN00015: 15 0.478425 0.706446 0.23107247 :BAN00016: 16 0.517791 0.724358 0.01202765 :BAN00017: 17 0.566323 1.219390 0.00000000 :BAN00018: 18 0.641574 1.233212 0.00000000 :BAN00019: 19 1.058515 1.498960 0.00000000 :BAN00020: 20 1.112660 1.499848 0.00000000 :BAN00021: 21 1.200808 1.499464 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407858457 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008442 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106954 :SUM : SUM OF EIGENVALUES = -8.302576313 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55440 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72464 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192718 -3.170284 1.00000000 :BAN00007: 7 -0.074925 0.309352 1.00000000 :BAN00008: 8 -0.047098 0.337361 1.00000000 :BAN00009: 9 0.298438 0.385140 1.00000000 :BAN00010: 10 0.308456 0.437264 1.00000000 :BAN00011: 11 0.377651 0.543695 0.99983953 :BAN00012: 12 0.415246 0.546715 0.99915376 :BAN00013: 13 0.459290 0.566713 0.95294820 :BAN00014: 14 0.471456 0.703040 0.80495839 :BAN00015: 15 0.478425 0.706446 0.23107247 :BAN00016: 16 0.517791 0.724358 0.01202765 :BAN00017: 17 0.566323 1.219390 0.00000000 :BAN00018: 18 0.641574 1.233212 0.00000000 :BAN00019: 19 1.058515 1.498960 0.00000000 :BAN00020: 20 1.112660 1.499848 0.00000000 :BAN00021: 21 1.200808 1.499464 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407858457 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3855 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009630 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893046 :SUM : SUM OF EIGENVALUES = -8.511753366 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39543 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067955606 Ry :2S 001: 2S -59.055532512 Ry :2PP001: 2P* -50.845635188 Ry :2P 001: 2P -49.931419793 Ry :3S 001: 3S -5.867708204 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067585278 Ry :2S 001: 2S -58.963703833 Ry :2PP001: 2P* -50.776050512 Ry :2P 001: 2P -49.859991738 Ry :3S 001: 3S -5.681779454 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211162 0.000000 15215.134751 15222.345913 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.340 0.000 -256.016 -302.356 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523448 TOT = 1.016349 :NTO001: CHARGE SPHERE 1 UP = 13.613445 DN = 11.368931 TOT = 24.982376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493496 DN = 0.524268 TOT = 1.017764 :OTO001: CHARGE SPHERE 1 UP = 13.612438 DN = 11.369798 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011431 DN = 0.0007717 TOT = 0.0019148 :DIS : CHARGE DISTANCE ( 0.001143 for atom 1 spin 1) 0.003830 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.438E-04 , 2.711E-02 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.941E-01 , 8.664E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 17 2.47E-01 6.28E-01 3.84E-01 1.75E+00 1.00E+00 1.63E-01 5.80E-06 6.18E-01 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 1.00E+00 3.82E-01 4.07E-02 2.25E+00 4.65E-04 3.75E-06 6.18E-01 25 1.38E-01 1.00E+00 3.82E-01 2.50E-02 1.95E-01 2.65E-04 2.15E-06 6.18E-01 26 1.37E-01 1.00E+00 3.82E-01 2.50E-02 1.00E+00 2.27E-04 1.87E-06 6.18E-01 27 1.36E-01 1.00E+00 3.82E-01 2.50E-02 1.46E+00 6.79E-04 5.65E-06 6.18E-01 28 1.35E-01 9.99E-01 3.82E-01 2.50E-02 7.34E-01 1.45E-03 1.22E-05 6.18E-01 29 1.35E-01 -1.00E+00 1.28E-03 -1.00E+01 1.00E+00 2.50E-02 2.15E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1084E+01 0.7955E+00 0.3710E+01 0.1086E+01 :INFO : Number of Memory Steps 12 Skipping 16 :INFO : SLambda= 0.2726345 Max 0.9306121 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.027433E+01 0.000000E+00 1.407406E+01 1.192506E+01 1.473277E+01 0.000000E+00 2 3.153494E-02 0.000000E+00 2.760653E-02 7.237285E-02 7.476261E-02 0.000000E+00 3 1.792603E-04 0.000000E+00 6.105022E-05 1.563118E-03 1.078366E-03 0.000000E+00 4 6.377056E-05 0.000000E+00 4.414431E-05 9.196819E-04 1.078366E-03 0.000000E+00 5 8.924724E-06 0.000000E+00 7.484566E-06 6.592201E-05 8.979205E-05 0.000000E+00 6 1.945793E-06 2.961023E-06 8.983258E-07 1.223638E-05 1.548910E-05 0.000000E+00 7 1.945793E-06 -2.961023E-06 1.352181E-07 3.801058E-06 3.991634E-06 0.000000E+00 8 4.428594E-08 0.000000E+00 2.520693E-08 4.454209E-07 2.064015E-07 0.000000E+00 9 1.962675E-08 0.000000E+00 2.133244E-09 3.176362E-08 1.130180E-07 0.000000E+00 10 4.677610E-09 0.000000E+00 9.135274E-10 1.405050E-08 3.491881E-08 0.000000E+00 11 -1.582106E-12 1.416204E-11 3.915410E-11 6.658549E-10 7.004885E-10 0.000000E+00 12 -1.582106E-12 -1.416204E-11 5.597432E-13 7.927451E-12 9.212760E-12 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.488E+01 Weight 1.000E+00 Projection -2.551E-03 :INFO : Singular value 7.574E-02 Weight 9.998E-01 Projection -2.461E-03 :INFO : Singular value 1.432E-03 Weight 5.904E-01 Projection -1.133E-03 :INFO : Singular value 8.023E-04 Weight 3.116E-01 Projection -5.608E-04 :INFO : Singular value 8.926E-05 Weight 5.571E-03 Projection -5.594E-07 :INFO : Singular value 1.550E-05 Weight 1.689E-04 Projection 5.623E-08 :INFO : Singular value 4.071E-06 Weight 1.165E-05 Projection -1.213E-08 :INFO : Singular value 3.380E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.273E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.270E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.925E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 9.211E-12 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.91/12 = 24.23 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 6.53E-02 Charge 3.50E-02 (e) :DTRUS: Lambda 2.393E-01 Increment 7.276E-12 Iterations 105 DMIX 0.0977 :INFOA: Angle SubSpace to MSR1 1.18 :DIRM : MEMORY 12/8 RESCALE 59.39 RED 0.98 PRED 0.00 NEXT 0.00 BETA 0.62 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 2.208E-04 |PRATT|= 4.196E-03 ANGLE= 14.8 DEGREES :DIRQ : |MSR1|= 5.328E-04 |PRATT|= 7.770E-03 ANGLE= 6.9 DEGREES :DIRT : |MSR1|= 5.767E-04 |PRATT|= 8.830E-03 ANGLE= 10.6 DEGREES :MIX : MSD1 REGULARIZATION: 1.19E-03 GREED: 0.1362 LMStep 0.47 0.065 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493498 DN = 0.524263 TOT = 1.017760 :CTO001: CHARGE SPHERE 1 UP = 13.612512 DN = 11.369727 TOT = 24.982240 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03076 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24278 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21202 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10677300E-02 2.266E-07 3.207E-06 :PUP002: 0 -1 -1 3.63094410E-04 2.317E-07 4.400E-06 :PUP003: 1 -1 0 1.79599718E-04 1.468E-07 2.456E-06 :PUP004: 0 0 -2 -1.87423259E-03 -2.820E-08 -1.938E-07 :PUP005: 0 -2 0 -3.74980328E-03 -6.332E-08 -8.115E-07 :PUP006: 1 -1 -2 -3.46212199E-03 -9.331E-08 -1.338E-06 :PUP007: 1 -2 -1 -6.92533553E-03 -1.613E-07 -2.317E-06 :PUP008: 0 -2 -2 -7.12478112E-04 -8.352E-08 -1.501E-06 :PUP009: 2 -2 0 -3.56309865E-04 -3.897E-08 -6.181E-07 :PUP010: 0 -1 -3 2.63435048E-04 -6.769E-08 -1.045E-06 :PUP011: 0 -3 -1 2.63497301E-04 -6.479E-08 -1.037E-06 :PUP012: 1 -3 0 2.63499793E-04 -6.810E-08 -1.041E-06 :PDN001: 0 0 0 1.98499657E-02 -2.295E-07 -5.676E-06 :PDN002: 0 -1 -1 -3.35692054E-03 9.324E-08 3.753E-06 :PDN003: 1 -1 0 -1.67814342E-03 -1.845E-08 3.068E-07 :PDN004: 0 0 -2 -1.64289524E-03 1.829E-07 3.064E-06 :PDN005: 0 -2 0 -3.28523688E-03 3.091E-07 4.854E-06 :PDN006: 1 -1 -2 -1.50967373E-03 -8.648E-08 -1.466E-06 :PDN007: 1 -2 -1 -3.01993047E-03 -2.021E-07 -3.678E-06 :PDN008: 0 -2 -2 -1.43160483E-04 -8.574E-08 -1.345E-06 :PDN009: 2 -2 0 -7.15868613E-05 -3.753E-08 -6.030E-07 :PDN010: 0 -1 -3 -2.40425075E-04 7.174E-08 1.136E-06 :PDN011: 0 -3 -1 -2.40371837E-04 8.116E-08 1.383E-06 :PDN012: 1 -3 0 -2.40358889E-04 8.030E-08 1.360E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693247 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE082: 82. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00662 *10**21 V / m**2 V20 TOT/SRF= 0.00574 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00331 0.00000 0.00000 -0.00331 0.00000 0.00000 0.00000 -0.00331 0.00000 0.00000 -0.00331 0.00000 0.00000 0.00000 0.00662 0.00000 0.00000 0.00662 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491453E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711177E-03 :DEN : DENSITY INTEGRAL = -1069.42394788 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889587 -3.3885100 -3.3885004 -0.0716222 0.3746879 :EIG00006: 0.3746931 0.3786713 0.4693923 0.4694053 2.2955869 :EIG00011: 2.2955887 2.3128489 2.7812010 2.7812052 2.8220104 :EIG00016: 2.9712186 2.9712226 3.3893529 3.3893536 3.4123041 :EIG00021: 4.1923968 5.1679545 5.1679546 5.1797656 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 134 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081715 -3.2076788 -3.2076617 -0.0437685 0.5144033 :EIG00006: 0.5144131 0.5188777 0.6454721 0.6454975 2.3072913 :EIG00011: 2.3072954 2.3228867 2.8192049 2.8192197 2.8881281 :EIG00016: 3.0178772 3.0178918 3.4286155 3.4286168 3.4527312 :EIG00021: 4.2308721 5.2221140 5.2221140 5.2352042 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390297 -3.4064822 -3.3508730 -3.2278220 -3.1956808 -3.1704430 -0.0716216 -0.0437679 0.3730176 0.3752530 0.3792608 0.4687107 0.4694441 0.5135158 0.5153159 0.5197044 0.6455605 0.6456972 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192707 -3.170273 1.00000000 :BAN00007: 7 -0.074927 0.309350 1.00000000 :BAN00008: 8 -0.047096 0.337359 1.00000000 :BAN00009: 9 0.298437 0.385139 1.00000000 :BAN00010: 10 0.308454 0.437273 1.00000000 :BAN00011: 11 0.377649 0.543692 0.99983978 :BAN00012: 12 0.415247 0.546714 0.99915436 :BAN00013: 13 0.459298 0.566712 0.95295502 :BAN00014: 14 0.471458 0.703051 0.80495567 :BAN00015: 15 0.478432 0.706458 0.23107517 :BAN00016: 16 0.517801 0.724370 0.01201999 :BAN00017: 17 0.566329 1.219388 0.00000000 :BAN00018: 18 0.641581 1.233210 0.00000000 :BAN00019: 19 1.058514 1.498959 0.00000000 :BAN00020: 20 1.112666 1.499846 0.00000000 :BAN00021: 21 1.200807 1.499469 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407870273 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2000 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008227 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106978 :SUM : SUM OF EIGENVALUES = -8.302563367 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55440 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72464 in Band of energy 0.60563 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60563 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192707 -3.170273 1.00000000 :BAN00007: 7 -0.074927 0.309350 1.00000000 :BAN00008: 8 -0.047096 0.337359 1.00000000 :BAN00009: 9 0.298437 0.385139 1.00000000 :BAN00010: 10 0.308454 0.437273 1.00000000 :BAN00011: 11 0.377649 0.543692 0.99983978 :BAN00012: 12 0.415247 0.546714 0.99915436 :BAN00013: 13 0.459298 0.566712 0.95295502 :BAN00014: 14 0.471458 0.703051 0.80495567 :BAN00015: 15 0.478432 0.706458 0.23107517 :BAN00016: 16 0.517801 0.724370 0.01201999 :BAN00017: 17 0.566329 1.219388 0.00000000 :BAN00018: 18 0.641581 1.233210 0.00000000 :BAN00019: 19 1.058514 1.498959 0.00000000 :BAN00020: 20 1.112666 1.499846 0.00000000 :BAN00021: 21 1.200807 1.499469 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407870273 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9256 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3855 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009540 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893018 :SUM : SUM OF EIGENVALUES = -8.511715786 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39545 in Band of energy 0.32391 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32391 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953661 Ry :2S 001: 2S -59.055528067 Ry :2PP001: 2P* -50.845630734 Ry :2P 001: 2P -49.931415341 Ry :3S 001: 3S -5.867707778 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583185 Ry :2S 001: 2S -58.963694263 Ry :2PP001: 2P* -50.776042130 Ry :2P 001: 2P -49.859983257 Ry :3S 001: 3S -5.681768400 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211176 0.000000 15215.134764 15222.345940 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.344 0.000 -256.031 -302.375 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492902 DN = 0.523450 TOT = 1.016353 :NTO001: CHARGE SPHERE 1 UP = 13.613469 DN = 11.368903 TOT = 24.982372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493498 DN = 0.524263 TOT = 1.017760 :OTO001: CHARGE SPHERE 1 UP = 13.612512 DN = 11.369727 TOT = 24.982240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0010846 DN = 0.0007339 TOT = 0.0018186 :DIS : CHARGE DISTANCE ( 0.001085 for atom 1 spin 1) 0.003637 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.368E-04 , 2.578E-02 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.846E-01 , 8.241E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 18 2.74E-01 1.28E+00 3.83E-01 9.78E-01 9.57E-01 9.41E-02 1.98E-06 6.18E-01 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 1.00E+00 3.82E-01 4.07E-02 2.25E+00 4.65E-04 3.75E-06 6.18E-01 25 1.38E-01 1.00E+00 3.82E-01 2.50E-02 1.95E-01 2.65E-04 2.15E-06 6.18E-01 26 1.37E-01 1.00E+00 3.82E-01 2.50E-02 1.00E+00 2.27E-04 1.87E-06 6.18E-01 27 1.36E-01 1.00E+00 3.82E-01 2.50E-02 1.46E+00 6.79E-04 5.65E-06 6.18E-01 28 1.35E-01 9.99E-01 3.82E-01 2.50E-02 7.34E-01 1.45E-03 1.22E-05 6.18E-01 29 1.35E-01 9.82E-01 1.28E-03 6.53E-02 2.73E-01 2.50E-02 2.15E-04 6.18E-01 30 1.36E-01 -1.00E+00 3.97E-03 -1.00E+01 1.00E+00 6.53E-02 5.77E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1137E+01 0.1113E+01 0.3406E+02 0.1137E+01 :INFO : Number of Memory Steps 12 Skipping 17 :INFO : SLambda= 0.4204981 Max 0.8946021 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.127104E+01 0.000000E+00 1.550314E+01 1.198971E+01 1.673384E+01 0.000000E+00 2 5.319287E-03 0.000000E+00 4.847061E-03 8.707672E-03 7.267257E-03 0.000000E+00 3 1.726400E-05 6.714573E-06 8.290564E-06 1.500317E-03 2.784015E-04 0.000000E+00 4 1.726400E-05 -6.714573E-06 4.792175E-06 7.291210E-05 2.784007E-04 0.000000E+00 5 4.377816E-06 0.000000E+00 3.773044E-06 5.549425E-06 2.868261E-05 0.000000E+00 6 -1.458966E-06 0.000000E+00 6.251204E-07 2.679317E-06 6.616016E-06 0.000000E+00 7 7.268112E-07 0.000000E+00 1.014009E-07 8.777312E-07 1.306022E-06 0.000000E+00 8 -4.614081E-08 0.000000E+00 1.534861E-08 3.955402E-08 1.594514E-07 0.000000E+00 9 -1.638243E-10 0.000000E+00 2.326052E-10 2.891721E-09 3.657142E-09 0.000000E+00 10 -2.535416E-12 0.000000E+00 7.978667E-11 1.629576E-09 1.980735E-09 0.000000E+00 11 1.500656E-10 0.000000E+00 3.372531E-11 5.746742E-10 2.378444E-11 0.000000E+00 12 5.613122E-10 0.000000E+00 7.298458E-13 1.692067E-11 6.754111E-10 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.700E+01 Weight 1.000E+00 Projection -2.545E-03 :INFO : Singular value 9.013E-03 Weight 9.826E-01 Projection -1.456E-03 :INFO : Singular value 4.549E-04 Weight 1.258E-01 Projection -5.727E-04 :INFO : Singular value 1.444E-04 Weight 1.430E-02 Projection 1.393E-05 :INFO : Singular value 2.980E-05 Weight 6.176E-04 Projection -2.899E-07 :INFO : Singular value 6.195E-06 Weight 2.669E-05 Projection -5.729E-09 :INFO : Singular value 1.306E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.538E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.695E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.009E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.578E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.378E-11 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.12/12 = 17.69 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.96E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.958E-01 Increment 7.276E-12 Iterations 93 DMIX 0.1030 :INFOA: Angle SubSpace to MSR1 0.16 :DIRM : MEMORY 12/8 RESCALE 71.35 RED 0.95 PRED 0.00 NEXT 0.01 BETA 0.62 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 7.679E-04 |PRATT|= 4.794E-03 ANGLE= 13.3 DEGREES :DIRQ : |MSR1|= 1.548E-03 |PRATT|= 7.390E-03 ANGLE= 7.0 DEGREES :DIRT : |MSR1|= 1.728E-03 |PRATT|= 8.809E-03 ANGLE= 11.1 DEGREES :MIX : MSD1 REGULARIZATION: 1.20E-03 GREED: 0.1403 LMStep 0.48 0.196 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493504 DN = 0.524246 TOT = 1.017750 :CTO001: CHARGE SPHERE 1 UP = 13.612726 DN = 11.369523 TOT = 24.982250 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03074 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24320 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10683572E-02 6.272E-07 3.048E-06 :PUP002: 0 -1 -1 3.63734010E-04 6.396E-07 4.156E-06 :PUP003: 1 -1 0 1.80006807E-04 4.071E-07 2.319E-06 :PUP004: 0 0 -2 -1.87430860E-03 -7.601E-08 -1.819E-07 :PUP005: 0 -2 0 -3.74997413E-03 -1.708E-07 -7.663E-07 :PUP006: 1 -1 -2 -3.46237524E-03 -2.532E-07 -1.262E-06 :PUP007: 1 -2 -1 -6.92576758E-03 -4.320E-07 -2.183E-06 :PUP008: 0 -2 -2 -7.12713635E-04 -2.355E-07 -1.423E-06 :PUP009: 2 -2 0 -3.56420633E-04 -1.108E-07 -5.864E-07 :PUP010: 0 -1 -3 2.63241525E-04 -1.935E-07 -9.920E-07 :PUP011: 0 -3 -1 2.63313112E-04 -1.842E-07 -9.837E-07 :PUP012: 1 -3 0 2.63305210E-04 -1.946E-07 -9.882E-07 :PDN001: 0 0 0 1.98492709E-02 -6.948E-07 -5.405E-06 :PDN002: 0 -1 -1 -3.35666644E-03 2.541E-07 3.550E-06 :PDN003: 1 -1 0 -1.67820553E-03 -6.211E-08 2.820E-07 :PDN004: 0 0 -2 -1.64235717E-03 5.381E-07 2.918E-06 :PDN005: 0 -2 0 -3.28432407E-03 9.128E-07 4.627E-06 :PDN006: 1 -1 -2 -1.50991209E-03 -2.384E-07 -1.386E-06 :PDN007: 1 -2 -1 -3.02049610E-03 -5.656E-07 -3.486E-06 :PDN008: 0 -2 -2 -1.43405284E-04 -2.448E-07 -1.275E-06 :PDN009: 2 -2 0 -7.16961454E-05 -1.093E-07 -5.746E-07 :PDN010: 0 -1 -3 -2.40212121E-04 2.130E-07 1.084E-06 :PDN011: 0 -3 -1 -2.40129880E-04 2.420E-07 1.321E-06 :PDN012: 1 -3 0 -2.40120289E-04 2.386E-07 1.298E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693245 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE083: 83. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00781 *10**21 V / m**2 V20 TOT/SRF= 0.00677 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00391 0.00000 0.00000 -0.00391 0.00000 0.00000 0.00000 -0.00391 0.00000 0.00000 -0.00391 0.00000 0.00000 0.00000 0.00781 0.00000 0.00000 0.00781 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3490910E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2709672E-03 :DEN : DENSITY INTEGRAL = -1069.42422678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44521 -0.44521 :VZERO:v0,v0c,v0x -0.98928 -0.22259 -0.76668 v5,v5c,v5x -0.98928 -0.22259 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44521 -0.74425 v5,v5c,v5x -1.18946 -0.44521 -0.74425 :VZERX:v0,v0c,v0x -0.78911 0.00000 -0.78911 v5,v5c,v5x -0.78911 0.00000 -0.78911 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889601 -3.3885137 -3.3884992 -0.0716275 0.3746796 :EIG00006: 0.3746878 0.3786645 0.4693939 0.4694134 2.2955808 :EIG00011: 2.2955832 2.3128430 2.7811960 2.7812028 2.8220058 :EIG00016: 2.9712136 2.9712201 3.3893461 3.3893473 3.4122977 :EIG00021: 4.1923910 5.1679479 5.1679480 5.1797590 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081428 -3.2076509 -3.2076321 -0.0437619 0.5144309 :EIG00006: 0.5144415 0.5189058 0.6454891 0.6455170 2.3072962 :EIG00011: 2.3073006 2.3228915 2.8192099 2.8192255 2.8881383 :EIG00016: 3.0178844 3.0178998 3.4286282 3.4286296 3.4527435 :EIG00021: 4.2308807 5.2221242 5.2221242 5.2352146 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390272 -3.4064849 -3.3508719 -3.2277959 -3.1956552 -3.1704135 -0.0716269 -0.0437614 0.3730099 0.3752478 0.3792534 0.4687128 0.4694522 0.5135434 0.5153441 0.5197322 0.6455778 0.6457164 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192678 -3.170244 1.00000000 :BAN00007: 7 -0.074932 0.309342 1.00000000 :BAN00008: 8 -0.047089 0.337352 1.00000000 :BAN00009: 9 0.298431 0.385137 1.00000000 :BAN00010: 10 0.308448 0.437295 1.00000000 :BAN00011: 11 0.377641 0.543684 0.99984051 :BAN00012: 12 0.415250 0.546711 0.99915614 :BAN00013: 13 0.459320 0.566706 0.95297508 :BAN00014: 14 0.471461 0.703083 0.80494757 :BAN00015: 15 0.478452 0.706490 0.23108296 :BAN00016: 16 0.517828 0.724402 0.01199774 :BAN00017: 17 0.566346 1.219382 0.00000000 :BAN00018: 18 0.641600 1.233206 0.00000000 :BAN00019: 19 1.058510 1.498955 0.00000000 :BAN00020: 20 1.112683 1.499841 0.00000000 :BAN00021: 21 1.200801 1.499481 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407885780 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2001 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.007603 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107055 :SUM : SUM OF EIGENVALUES = -8.302540508 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55439 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72466 in Band of energy 0.60563 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60563 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192678 -3.170244 1.00000000 :BAN00007: 7 -0.074932 0.309342 1.00000000 :BAN00008: 8 -0.047089 0.337352 1.00000000 :BAN00009: 9 0.298431 0.385137 1.00000000 :BAN00010: 10 0.308448 0.437295 1.00000000 :BAN00011: 11 0.377641 0.543684 0.99984051 :BAN00012: 12 0.415250 0.546711 0.99915614 :BAN00013: 13 0.459320 0.566706 0.95297508 :BAN00014: 14 0.471461 0.703083 0.80494757 :BAN00015: 15 0.478452 0.706490 0.23108296 :BAN00016: 16 0.517828 0.724402 0.01199774 :BAN00017: 17 0.566346 1.219382 0.00000000 :BAN00018: 18 0.641600 1.233206 0.00000000 :BAN00019: 19 1.058510 1.498955 0.00000000 :BAN00020: 20 1.112683 1.499841 0.00000000 :BAN00021: 21 1.200801 1.499481 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407885780 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9256 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3855 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009301 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892945 :SUM : SUM OF EIGENVALUES = -8.511617944 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32393 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39552 in Band of energy 0.32393 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32393 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067951439 Ry :2S 001: 2S -59.055518700 Ry :2PP001: 2P* -50.845621346 Ry :2P 001: 2P -49.931405958 Ry :3S 001: 3S -5.867708785 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067580559 Ry :2S 001: 2S -58.963670044 Ry :2PP001: 2P* -50.776021363 Ry :2P 001: 2P -49.859962204 Ry :3S 001: 3S -5.681738612 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211208 0.000000 15215.134829 15222.346037 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.354 0.000 -256.075 -302.429 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492906 DN = 0.523457 TOT = 1.016363 :NTO001: CHARGE SPHERE 1 UP = 13.613539 DN = 11.368823 TOT = 24.982362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493504 DN = 0.524246 TOT = 1.017750 :OTO001: CHARGE SPHERE 1 UP = 13.612726 DN = 11.369523 TOT = 24.982250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0009219 DN = 0.0006213 TOT = 0.0015432 :DIS : CHARGE DISTANCE ( 0.000922 for atom 1 spin 1) 0.003086 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.165E-04 , 2.196E-02 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.572E-01 , 7.017E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 19 2.00E-01 8.80E-01 3.82E-01 8.46E-01 9.25E-01 1.11E-01 2.85E-06 6.18E-01 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 1.00E+00 3.82E-01 4.07E-02 2.25E+00 4.65E-04 3.75E-06 6.18E-01 25 1.38E-01 1.00E+00 3.82E-01 2.50E-02 1.95E-01 2.65E-04 2.15E-06 6.18E-01 26 1.37E-01 1.00E+00 3.82E-01 2.50E-02 1.00E+00 2.27E-04 1.87E-06 6.18E-01 27 1.36E-01 1.00E+00 3.82E-01 2.50E-02 1.46E+00 6.79E-04 5.65E-06 6.18E-01 28 1.35E-01 9.99E-01 3.82E-01 2.50E-02 7.34E-01 1.45E-03 1.22E-05 6.18E-01 29 1.35E-01 9.82E-01 1.28E-03 6.53E-02 2.73E-01 2.50E-02 2.15E-04 6.18E-01 30 1.36E-01 9.51E-01 3.97E-03 1.96E-01 4.20E-01 6.53E-02 5.77E-04 6.18E-01 31 1.40E-01 -1.00E+00 9.35E-03 -1.00E+01 1.00E+00 1.96E-01 1.73E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1192E+01 0.1177E+01 0.4792E+02 0.1192E+01 :INFO : Number of Memory Steps 12 Skipping 18 :INFO : SLambda= 0.0865240 Max 0.8563541 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.203204E+01 0.000000E+00 1.704275E+01 1.199788E+01 1.303942E+01 0.000000E+00 2 7.796003E-04 0.000000E+00 6.401609E-04 1.565298E-03 8.462784E-04 0.000000E+00 3 2.080289E-05 0.000000E+00 1.369783E-05 5.421036E-04 8.462781E-04 0.000000E+00 4 -1.918815E-06 0.000000E+00 5.873636E-07 1.030783E-05 1.700285E-05 0.000000E+00 5 9.169925E-07 0.000000E+00 4.950005E-07 1.445827E-06 3.196914E-06 0.000000E+00 6 4.096553E-07 0.000000E+00 9.309700E-08 6.101184E-07 6.717968E-07 0.000000E+00 7 9.445331E-08 0.000000E+00 4.271148E-08 2.044505E-07 2.135356E-07 0.000000E+00 8 -2.758476E-08 0.000000E+00 3.999181E-09 2.495887E-08 3.907908E-08 0.000000E+00 9 1.969070E-10 0.000000E+00 1.476011E-10 5.902116E-10 7.140553E-11 0.000000E+00 10 7.341835E-11 0.000000E+00 3.567527E-11 5.745864E-10 2.083435E-10 0.000000E+00 11 -1.898560E-11 0.000000E+00 9.522151E-12 1.953998E-10 6.873756E-10 0.000000E+00 12 1.783603E-11 0.000000E+00 2.432959E-12 6.453348E-11 5.987512E-10 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.305E+01 Weight 1.000E+00 Projection -2.279E-03 :INFO : Singular value 1.135E-03 Weight 4.721E-01 Projection -7.906E-04 :INFO : Singular value 6.346E-04 Weight 2.186E-01 Projection 1.284E-03 :INFO : Singular value 1.702E-05 Weight 2.011E-04 Projection -3.926E-07 :INFO : Singular value 3.227E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.655E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.142E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.869E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.887E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.984E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.088E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.114E-11 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 1.69/12 = 14.09 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 6.22E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 83.36 RED 0.85 PRED 0.01 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.568E-03 |PRATT|= 4.771E-03 ANGLE= 12.9 DEGREES :DIRQ : |MSR1|= 2.706E-03 |PRATT|= 6.293E-03 ANGLE= 7.0 DEGREES :DIRT : |MSR1|= 3.128E-03 |PRATT|= 7.897E-03 ANGLE= 11.6 DEGREES :MIX : MSD1 REGULARIZATION: 1.20E-03 GREED: 0.2000 Newton 1.00 0.396 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493516 DN = 0.524217 TOT = 1.017732 :CTO001: CHARGE SPHERE 1 UP = 13.613100 DN = 11.369168 TOT = 24.982268 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03070 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24393 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21323 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10694366E-02 1.079E-06 2.588E-06 :PUP002: 0 -1 -1 3.64822841E-04 1.089E-06 3.498E-06 :PUP003: 1 -1 0 1.80699101E-04 6.923E-07 1.946E-06 :PUP004: 0 0 -2 -1.87443752E-03 -1.289E-07 -1.511E-07 :PUP005: 0 -2 0 -3.75026445E-03 -2.903E-07 -6.446E-07 :PUP006: 1 -1 -2 -3.46280503E-03 -4.298E-07 -1.060E-06 :PUP007: 1 -2 -1 -6.92649659E-03 -7.290E-07 -1.829E-06 :PUP008: 0 -2 -2 -7.13119884E-04 -4.062E-07 -1.205E-06 :PUP009: 2 -2 0 -3.56612402E-04 -1.918E-07 -4.970E-07 :PUP010: 0 -1 -3 2.62905525E-04 -3.360E-07 -8.415E-07 :PUP011: 0 -3 -1 2.62994148E-04 -3.190E-07 -8.335E-07 :PUP012: 1 -3 0 2.62967544E-04 -3.377E-07 -8.380E-07 :PDN001: 0 0 0 1.98480367E-02 -1.234E-06 -4.617E-06 :PDN002: 0 -1 -1 -3.35623958E-03 4.269E-07 2.995E-06 :PDN003: 1 -1 0 -1.67832248E-03 -1.170E-07 2.269E-07 :PDN004: 0 0 -2 -1.64141188E-03 9.453E-07 2.489E-06 :PDN005: 0 -2 0 -3.28271670E-03 1.607E-06 3.953E-06 :PDN006: 1 -1 -2 -1.51031806E-03 -4.060E-07 -1.166E-06 :PDN007: 1 -2 -1 -3.02146998E-03 -9.739E-07 -2.951E-06 :PDN008: 0 -2 -2 -1.43828746E-04 -4.235E-07 -1.079E-06 :PDN009: 2 -2 0 -7.18887606E-05 -1.926E-07 -4.922E-07 :PDN010: 0 -1 -3 -2.39835914E-04 3.762E-07 9.282E-07 :PDN011: 0 -3 -1 -2.39700406E-04 4.295E-07 1.134E-06 :PDN012: 1 -3 0 -2.39698030E-04 4.223E-07 1.112E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693240 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE084: 84. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53739E+00 :EFG001: EFG = 0.00965 *10**21 V / m**2 V20 TOT/SRF= 0.00835 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00482 0.00000 0.00000 -0.00482 0.00000 0.00000 0.00000 -0.00482 0.00000 0.00000 -0.00482 0.00000 0.00000 0.00000 0.00965 0.00000 0.00000 0.00965 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3489939E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2707019E-03 :DEN : DENSITY INTEGRAL = -1069.42474567 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22258 -0.22258 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44521 -0.44521 :VZERO:v0,v0c,v0x -0.98928 -0.22258 -0.76669 v5,v5c,v5x -0.98928 -0.22258 -0.76669 :VZERY:v0,v0c,v0x -1.18946 -0.44521 -0.74426 v5,v5c,v5x -1.18946 -0.44521 -0.74426 :VZERX:v0,v0c,v0x -0.78911 0.00000 -0.78911 v5,v5c,v5x -0.78911 0.00000 -0.78911 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 123 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889623 -3.3885194 -3.3884966 -0.0716372 0.3746654 :EIG00006: 0.3746789 0.3786530 0.4693973 0.4694279 2.2955697 :EIG00011: 2.2955734 2.3128323 2.7811872 2.7811983 2.8219977 :EIG00016: 2.9712046 2.9712155 3.3893340 3.3893361 3.4122864 :EIG00021: 4.1923805 5.1679361 5.1679364 5.1797474 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080924 -3.2076017 -3.2075799 -0.0437508 0.5144794 :EIG00006: 0.5144914 0.5189552 0.6455192 0.6455514 2.3073045 :EIG00011: 2.3073092 2.3228996 2.8192184 2.8192354 2.8881561 :EIG00016: 3.0178970 3.0179138 3.4286503 3.4286520 3.4527649 :EIG00021: 4.2308957 5.2221419 5.2221419 5.2352325 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390223 -3.4064891 -3.3508693 -3.2277498 -3.1956100 -3.1703614 -0.0716366 -0.0437502 0.3729968 0.3752391 0.3792408 0.4687170 0.4694668 0.5135918 0.5153937 0.5197811 0.6456084 0.6457501 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192626 -3.170191 1.00000000 :BAN00007: 7 -0.074942 0.309329 1.00000000 :BAN00008: 8 -0.047078 0.337339 1.00000000 :BAN00009: 9 0.298421 0.385132 1.00000000 :BAN00010: 10 0.308438 0.437335 1.00000000 :BAN00011: 11 0.377627 0.543670 0.99984178 :BAN00012: 12 0.415255 0.546706 0.99915923 :BAN00013: 13 0.459357 0.566697 0.95300999 :BAN00014: 14 0.471468 0.703137 0.80493344 :BAN00015: 15 0.478488 0.706548 0.23109655 :BAN00016: 16 0.517877 0.724459 0.01195900 :BAN00017: 17 0.566375 1.219371 0.00000000 :BAN00018: 18 0.641634 1.233197 0.00000000 :BAN00019: 19 1.058503 1.498947 0.00000000 :BAN00020: 20 1.112712 1.499831 0.00000000 :BAN00021: 21 1.200791 1.499503 0.00000000 Energy to separate low and high energystates: -0.12494 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407916169 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2003 0.0160 1.0626 2.1252 0.0000 0.8825 0.8115 0.8828 1.6232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1996 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.006527 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107184 :SUM : SUM OF EIGENVALUES = -8.302498042 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55438 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72470 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60562 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192626 -3.170191 1.00000000 :BAN00007: 7 -0.074942 0.309329 1.00000000 :BAN00008: 8 -0.047078 0.337339 1.00000000 :BAN00009: 9 0.298421 0.385132 1.00000000 :BAN00010: 10 0.308438 0.437335 1.00000000 :BAN00011: 11 0.377627 0.543670 0.99984178 :BAN00012: 12 0.415255 0.546706 0.99915923 :BAN00013: 13 0.459357 0.566697 0.95300999 :BAN00014: 14 0.471468 0.703137 0.80493344 :BAN00015: 15 0.478488 0.706548 0.23109655 :BAN00016: 16 0.517877 0.724459 0.01195900 :BAN00017: 17 0.566375 1.219371 0.00000000 :BAN00018: 18 0.641634 1.233197 0.00000000 :BAN00019: 19 1.058503 1.498947 0.00000000 :BAN00020: 20 1.112712 1.499831 0.00000000 :BAN00021: 21 1.200791 1.499503 0.00000000 Energy to separate low and high energystates: -0.12494 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407916169 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3693 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9254 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3855 1.9250 0.4303 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.008897 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892817 :SUM : SUM OF EIGENVALUES = -8.511445148 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32395 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39563 in Band of energy 0.32395 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32395 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067943746 Ry :2S 001: 2S -59.055500156 Ry :2PP001: 2P* -50.845602535 Ry :2P 001: 2P -49.931387177 Ry :3S 001: 3S -5.867709935 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067572184 Ry :2S 001: 2S -58.963625595 Ry :2PP001: 2P* -50.775982713 Ry :2P 001: 2P -49.859923075 Ry :3S 001: 3S -5.681686110 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211269 0.000000 15215.134895 15222.346164 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.371 0.000 -256.152 -302.523 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492913 DN = 0.523468 TOT = 1.016381 :NTO001: CHARGE SPHERE 1 UP = 13.613661 DN = 11.368682 TOT = 24.982343 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493516 DN = 0.524217 TOT = 1.017732 :OTO001: CHARGE SPHERE 1 UP = 13.613100 DN = 11.369168 TOT = 24.982268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0006348 DN = 0.0004271 TOT = 0.0010619 :DIS : CHARGE DISTANCE ( 0.000635 for atom 1 spin 1) 0.002124 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 8.091E-05 , 1.525E-02 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 1.092E-01 , 4.873E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 20 2.00E-01 8.68E-01 3.82E-01 8.13E-01 1.09E+00 1.20E-01 2.61E-06 6.18E-01 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 1.00E+00 3.82E-01 4.07E-02 2.25E+00 4.65E-04 3.75E-06 6.18E-01 25 1.38E-01 1.00E+00 3.82E-01 2.50E-02 1.95E-01 2.65E-04 2.15E-06 6.18E-01 26 1.37E-01 1.00E+00 3.82E-01 2.50E-02 1.00E+00 2.27E-04 1.87E-06 6.18E-01 27 1.36E-01 1.00E+00 3.82E-01 2.50E-02 1.46E+00 6.79E-04 5.65E-06 6.18E-01 28 1.35E-01 9.99E-01 3.82E-01 2.50E-02 7.34E-01 1.45E-03 1.22E-05 6.18E-01 29 1.35E-01 9.82E-01 1.28E-03 6.53E-02 2.73E-01 2.50E-02 2.15E-04 6.18E-01 30 1.36E-01 9.51E-01 3.97E-03 1.96E-01 4.20E-01 6.53E-02 5.77E-04 6.18E-01 31 1.40E-01 8.52E-01 9.35E-03 6.22E-01 8.65E-02 1.96E-01 1.73E-03 6.18E-01 32 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.96E-01 3.13E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1258E+01 0.1246E+01 0.5813E+02 0.1259E+01 :INFO : Number of Memory Steps 12 Skipping 19 :INFO : SLambda= 0.1137338 Max 0.8120930 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.269826E+01 0.000000E+00 1.900418E+01 1.199866E+01 1.344360E+01 0.000000E+00 2 2.409975E-04 0.000000E+00 1.547624E-04 1.213998E-03 3.150465E-04 0.000000E+00 3 3.803727E-05 0.000000E+00 2.480836E-05 1.205053E-04 3.150459E-04 0.000000E+00 4 6.084199E-07 0.000000E+00 1.842007E-07 2.793441E-06 1.884423E-05 0.000000E+00 5 -2.171936E-08 5.584523E-08 1.124913E-07 1.474743E-06 2.063389E-06 0.000000E+00 6 -2.171936E-08 -5.584523E-08 4.759242E-08 1.374726E-07 1.481536E-07 0.000000E+00 7 5.816404E-08 1.914918E-08 1.391541E-08 6.431453E-08 6.947779E-08 0.000000E+00 8 5.816404E-08 -1.914918E-08 3.396126E-09 1.605647E-08 2.134604E-08 0.000000E+00 9 2.602409E-10 0.000000E+00 2.325061E-10 6.280958E-10 7.855969E-10 0.000000E+00 10 1.794596E-11 0.000000E+00 2.175732E-11 1.286481E-10 1.317199E-10 0.000000E+00 11 -8.898823E-12 0.000000E+00 4.202463E-12 4.942733E-11 8.097211E-12 0.000000E+00 12 7.356744E-13 0.000000E+00 8.030515E-13 8.433224E-12 5.245452E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.347E+01 Weight 1.000E+00 Projection -1.667E-03 :INFO : Singular value 5.441E-04 Weight 1.706E-01 Projection -7.151E-04 :INFO : Singular value 1.903E-04 Weight 2.453E-02 Projection 1.975E-04 :INFO : Singular value 1.824E-05 Weight 2.311E-04 Projection -6.924E-07 :INFO : Singular value 2.050E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.484E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.940E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.123E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.858E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.317E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.251E-11 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.084E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 1.20/12 = 9.96 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.44E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 94.99 RED 0.69 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.577E-03 |PRATT|= 3.776E-03 ANGLE= 12.9 DEGREES :DIRQ : |MSR1|= 2.386E-03 |PRATT|= 4.370E-03 ANGLE= 7.0 DEGREES :DIRT : |MSR1|= 2.860E-03 |PRATT|= 5.775E-03 ANGLE= 12.1 DEGREES :MIX : MSD1 REGULARIZATION: 1.20E-03 GREED: 0.2141 Newton 1.00 0.495 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493526 DN = 0.524191 TOT = 1.017718 :CTO001: CHARGE SPHERE 1 UP = 13.613428 DN = 11.368854 TOT = 24.982282 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03066 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24457 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10703969E-02 9.603E-07 1.818E-06 :PUP002: 0 -1 -1 3.65756044E-04 9.332E-07 2.368E-06 :PUP003: 1 -1 0 1.81290947E-04 5.918E-07 1.309E-06 :PUP004: 0 0 -2 -1.87454978E-03 -1.123E-07 -1.017E-07 :PUP005: 0 -2 0 -3.75051793E-03 -2.535E-07 -4.419E-07 :PUP006: 1 -1 -2 -3.46317691E-03 -3.719E-07 -7.201E-07 :PUP007: 1 -2 -1 -6.92712506E-03 -6.285E-07 -1.238E-06 :PUP008: 0 -2 -2 -7.13474438E-04 -3.546E-07 -8.284E-07 :PUP009: 2 -2 0 -3.56780200E-04 -1.678E-07 -3.423E-07 :PUP010: 0 -1 -3 2.62611315E-04 -2.942E-07 -5.798E-07 :PUP011: 0 -3 -1 2.62715451E-04 -2.787E-07 -5.730E-07 :PUP012: 1 -3 0 2.62672047E-04 -2.955E-07 -5.769E-07 :PDN001: 0 0 0 1.98469485E-02 -1.088E-06 -3.207E-06 :PDN002: 0 -1 -1 -3.35588275E-03 3.568E-07 2.036E-06 :PDN003: 1 -1 0 -1.67843551E-03 -1.130E-07 1.347E-07 :PDN004: 0 0 -2 -1.64057595E-03 8.359E-07 1.735E-06 :PDN005: 0 -2 0 -3.28129269E-03 1.424E-06 2.762E-06 :PDN006: 1 -1 -2 -1.51066840E-03 -3.503E-07 -7.926E-07 :PDN007: 1 -2 -1 -3.02232034E-03 -8.504E-07 -2.031E-06 :PDN008: 0 -2 -2 -1.44198275E-04 -3.695E-07 -7.411E-07 :PDN009: 2 -2 0 -7.20604882E-05 -1.717E-07 -3.462E-07 :PDN010: 0 -1 -3 -2.39501199E-04 3.347E-07 6.517E-07 :PDN011: 0 -3 -1 -2.39316058E-04 3.843E-07 8.006E-07 :PDN012: 1 -3 0 -2.39321391E-04 3.766E-07 7.828E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693234 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE085: 85. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01102 *10**21 V / m**2 V20 TOT/SRF= 0.00955 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00551 0.00000 0.00000 -0.00551 0.00000 0.00000 0.00000 -0.00551 0.00000 0.00000 -0.00551 0.00000 0.00000 0.00000 0.01102 0.00000 0.00000 0.01102 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3489064E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2704664E-03 :DEN : DENSITY INTEGRAL = -1069.42520953 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22258 -0.22258 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22258 -0.76670 v5,v5c,v5x -0.98928 -0.22258 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889644 -3.3885244 -3.3884944 -0.0716456 0.3746528 :EIG00006: 0.3746709 0.3786428 0.4694002 0.4694406 2.2955600 :EIG00011: 2.2955648 2.3128229 2.7811795 2.7811943 2.8219904 :EIG00016: 2.9711968 2.9712114 3.3893233 3.3893263 3.4122764 :EIG00021: 4.1923713 5.1679255 5.1679260 5.1797369 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 130 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080483 -3.2075587 -3.2075343 -0.0437408 0.5145219 :EIG00006: 0.5145351 0.5189985 0.6455453 0.6455813 2.3073120 :EIG00011: 2.3073171 2.3229070 2.8192260 2.8192443 2.8881717 :EIG00016: 3.0179082 3.0179261 3.4286699 3.4286718 3.4527839 :EIG00021: 4.2309089 5.2221573 5.2221574 5.2352482 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390181 -3.4064929 -3.3508672 -3.2277096 -3.1955704 -3.1703160 -0.0716450 -0.0437402 0.3729852 0.3752313 0.3792296 0.4687205 0.4694794 0.5136343 0.5154371 0.5198239 0.6456350 0.6457796 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192581 -3.170146 1.00000000 :BAN00007: 7 -0.074950 0.309318 1.00000000 :BAN00008: 8 -0.047068 0.337328 1.00000000 :BAN00009: 9 0.298411 0.385128 1.00000000 :BAN00010: 10 0.308429 0.437370 1.00000000 :BAN00011: 11 0.377614 0.543658 0.99984285 :BAN00012: 12 0.415259 0.546702 0.99916180 :BAN00013: 13 0.459390 0.566689 0.95303826 :BAN00014: 14 0.471474 0.703185 0.80491732 :BAN00015: 15 0.478519 0.706598 0.23110715 :BAN00016: 16 0.517919 0.724509 0.01192458 :BAN00017: 17 0.566400 1.219362 0.00000000 :BAN00018: 18 0.641663 1.233189 0.00000000 :BAN00019: 19 1.058496 1.498940 0.00000000 :BAN00020: 20 1.112737 1.499822 0.00000000 :BAN00021: 21 1.200783 1.499522 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407935940 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.005590 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107290 :SUM : SUM OF EIGENVALUES = -8.302464935 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55437 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72473 in Band of energy 0.60561 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60561 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192581 -3.170146 1.00000000 :BAN00007: 7 -0.074950 0.309318 1.00000000 :BAN00008: 8 -0.047068 0.337328 1.00000000 :BAN00009: 9 0.298411 0.385128 1.00000000 :BAN00010: 10 0.308429 0.437370 1.00000000 :BAN00011: 11 0.377614 0.543658 0.99984285 :BAN00012: 12 0.415259 0.546702 0.99916180 :BAN00013: 13 0.459390 0.566689 0.95303826 :BAN00014: 14 0.471474 0.703185 0.80491732 :BAN00015: 15 0.478519 0.706598 0.23110715 :BAN00016: 16 0.517919 0.724509 0.01192458 :BAN00017: 17 0.566400 1.219362 0.00000000 :BAN00018: 18 0.641663 1.233189 0.00000000 :BAN00019: 19 1.058496 1.498940 0.00000000 :BAN00020: 20 1.112737 1.499822 0.00000000 :BAN00021: 21 1.200783 1.499522 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407935940 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9254 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9249 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008551 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892704 :SUM : SUM OF EIGENVALUES = -8.511295169 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39572 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067934959 Ry :2S 001: 2S -59.055483216 Ry :2PP001: 2P* -50.845585177 Ry :2P 001: 2P -49.931369860 Ry :3S 001: 3S -5.867711086 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067562819 Ry :2S 001: 2S -58.963585936 Ry :2PP001: 2P* -50.775947963 Ry :2P 001: 2P -49.859887919 Ry :3S 001: 3S -5.681640230 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211319 0.000000 15215.134926 15222.346245 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.386 0.000 -256.219 -302.606 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492918 DN = 0.523478 TOT = 1.016396 :NTO001: CHARGE SPHERE 1 UP = 13.613762 DN = 11.368558 TOT = 24.982320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493526 DN = 0.524191 TOT = 1.017718 :OTO001: CHARGE SPHERE 1 UP = 13.613428 DN = 11.368854 TOT = 24.982282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0003772 DN = 0.0002584 TOT = 0.0006355 :DIS : CHARGE DISTANCE ( 0.000377 for atom 1 spin 1) 0.001271 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 4.893E-05 , 9.222E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 6.663E-02 , 2.974E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 21 2.00E-01 5.00E+00 3.82E-01 3.03E-01 2.08E-01 1.15E-01 2.04E-06 6.18E-01 22 1.65E-01 1.00E+00 3.82E-01 1.54E-01 1.00E+00 9.36E-04 7.49E-06 6.18E-01 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 1.00E+00 3.82E-01 4.07E-02 2.25E+00 4.65E-04 3.75E-06 6.18E-01 25 1.38E-01 1.00E+00 3.82E-01 2.50E-02 1.95E-01 2.65E-04 2.15E-06 6.18E-01 26 1.37E-01 1.00E+00 3.82E-01 2.50E-02 1.00E+00 2.27E-04 1.87E-06 6.18E-01 27 1.36E-01 1.00E+00 3.82E-01 2.50E-02 1.46E+00 6.79E-04 5.65E-06 6.18E-01 28 1.35E-01 9.99E-01 3.82E-01 2.50E-02 7.34E-01 1.45E-03 1.22E-05 6.18E-01 29 1.35E-01 9.82E-01 1.28E-03 6.53E-02 2.73E-01 2.50E-02 2.15E-04 6.18E-01 30 1.36E-01 9.51E-01 3.97E-03 1.96E-01 4.20E-01 6.53E-02 5.77E-04 6.18E-01 31 1.40E-01 8.52E-01 9.35E-03 6.22E-01 8.65E-02 1.96E-01 1.73E-03 6.18E-01 32 2.00E-01 6.94E-01 3.82E-01 1.44E+00 1.14E-01 3.96E-01 3.13E-03 6.18E-01 33 2.14E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 4.95E-01 2.86E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1250E+01 0.4701E+00 0.1717E+01 0.1251E+01 :INFO : Number of Memory Steps 12 Skipping 20 :INFO : SLambda= 0.8107392 Max 0.8107392 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.457225E+01 0.000000E+00 1.876248E+01 1.199717E+01 2.381142E+01 0.000000E+00 2 5.961268E-05 4.126677E-05 8.434919E-05 2.817906E-03 2.945379E-03 0.000000E+00 3 5.961268E-05 -4.126677E-05 7.234068E-05 1.141556E-05 2.186039E-05 0.000000E+00 4 1.224338E-07 1.132686E-07 9.577100E-08 1.272990E-06 2.005347E-06 0.000000E+00 5 1.224338E-07 -1.132686E-07 4.902730E-08 2.450164E-07 3.386503E-07 0.000000E+00 6 4.804965E-08 0.000000E+00 2.935474E-08 4.380216E-08 6.894077E-08 0.000000E+00 7 1.884225E-08 0.000000E+00 1.142074E-08 2.738716E-08 4.680093E-08 0.000000E+00 8 -2.317175E-09 0.000000E+00 9.490673E-10 5.120156E-09 5.777682E-09 0.000000E+00 9 2.040025E-10 0.000000E+00 8.299291E-11 3.751275E-10 7.364212E-10 0.000000E+00 10 3.678450E-13 0.000000E+00 4.073584E-12 6.431531E-11 7.740083E-11 0.000000E+00 11 4.497004E-12 0.000000E+00 2.506841E-12 1.672153E-11 2.069241E-11 0.000000E+00 12 1.499100E-11 0.000000E+00 3.436978E-13 4.416567E-12 5.586416E-12 0.000000E+00 :INFO : Singular value 2.381E+01 Weight 1.000E+00 Projection 1.069E-03 :INFO : Singular value 2.967E-03 Weight 8.595E-01 Projection -4.853E-03 :INFO : Singular value 2.246E-05 Weight 3.503E-04 Projection -1.808E-05 :INFO : Singular value 1.959E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.366E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.947E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.654E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.822E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.263E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.737E-11 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.069E-11 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.586E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 1.86/12 = 15.50 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.70E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 106.24 RED 0.61 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.720E-03 |PRATT|= 2.554E-03 ANGLE= 10.3 DEGREES :DIRQ : |MSR1|= 2.325E-03 |PRATT|= 2.667E-03 ANGLE= 7.2 DEGREES :DIRT : |MSR1|= 2.892E-03 |PRATT|= 3.692E-03 ANGLE= 11.2 DEGREES :MIX : MSE1 REGULARIZATION: 1.20E-03 GREED: 0.2914 Newton 1.00 0.783 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493537 DN = 0.524167 TOT = 1.017704 :CTO001: CHARGE SPHERE 1 UP = 13.613746 DN = 11.368549 TOT = 24.982296 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03063 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24520 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21457 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10713543E-02 9.574E-07 1.281E-06 :PUP002: 0 -1 -1 3.66659799E-04 9.038E-07 1.398E-06 :PUP003: 1 -1 0 1.81863616E-04 5.727E-07 7.653E-07 :PUP004: 0 0 -2 -1.87466045E-03 -1.107E-07 -7.162E-08 :PUP005: 0 -2 0 -3.75076770E-03 -2.498E-07 -2.904E-07 :PUP006: 1 -1 -2 -3.46354102E-03 -3.641E-07 -4.514E-07 :PUP007: 1 -2 -1 -6.92774085E-03 -6.158E-07 -7.785E-07 :PUP008: 0 -2 -2 -7.13819796E-04 -3.454E-07 -5.035E-07 :PUP009: 2 -2 0 -3.56943708E-04 -1.635E-07 -2.084E-07 :PUP010: 0 -1 -3 2.62325446E-04 -2.859E-07 -3.466E-07 :PUP011: 0 -3 -1 2.62444789E-04 -2.707E-07 -3.417E-07 :PUP012: 1 -3 0 2.62384967E-04 -2.871E-07 -3.444E-07 :PDN001: 0 0 0 1.98459047E-02 -1.044E-06 -1.824E-06 :PDN002: 0 -1 -1 -3.35554136E-03 3.414E-07 1.192E-06 :PDN003: 1 -1 0 -1.67854919E-03 -1.137E-07 5.405E-08 :PDN004: 0 0 -2 -1.63976172E-03 8.142E-07 1.057E-06 :PDN005: 0 -2 0 -3.27990562E-03 1.387E-06 1.681E-06 :PDN006: 1 -1 -2 -1.51100985E-03 -3.414E-07 -4.831E-07 :PDN007: 1 -2 -1 -3.02315090E-03 -8.306E-07 -1.252E-06 :PDN008: 0 -2 -2 -1.44557940E-04 -3.597E-07 -4.488E-07 :PDN009: 2 -2 0 -7.22285035E-05 -1.680E-07 -2.163E-07 :PDN010: 0 -1 -3 -2.39174373E-04 3.268E-07 4.035E-07 :PDN011: 0 -3 -1 -2.38940183E-04 3.759E-07 4.996E-07 :PDN012: 1 -3 0 -2.38953342E-04 3.680E-07 4.863E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693658 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE086: 86. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01231 *10**21 V / m**2 V20 TOT/SRF= 0.01066 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00616 0.00000 0.00000 -0.00616 0.00000 0.00000 0.00000 -0.00616 0.00000 0.00000 -0.00616 0.00000 0.00000 0.00000 0.01231 0.00000 0.00000 0.01231 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488207E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2702364E-03 :DEN : DENSITY INTEGRAL = -1069.42565280 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74427 v5,v5c,v5x -1.18947 -0.44519 -0.74427 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889669 -3.3885294 -3.3884927 -0.0716535 0.3746404 :EIG00006: 0.3746629 0.3786326 0.4694028 0.4694528 2.2955509 :EIG00011: 2.2955568 2.3128142 2.7811723 2.7811908 2.8219837 :EIG00016: 2.9711894 2.9712077 3.3893132 3.3893170 3.4122670 :EIG00021: 4.1923626 5.1679156 5.1679163 5.1797271 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 129 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080057 -3.2075171 -3.2074903 -0.0437307 0.5145631 :EIG00006: 0.5145774 0.5190404 0.6455706 0.6456102 2.3073197 :EIG00011: 2.3073251 2.3229145 2.8192337 2.8192532 2.8881873 :EIG00016: 3.0179193 3.0179385 3.4286891 3.4286913 3.4528027 :EIG00021: 4.2309221 5.2221728 5.2221729 5.2352639 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390143 -3.4064969 -3.3508655 -3.2276709 -3.1955323 -3.1702721 -0.0716529 -0.0437301 0.3729736 0.3752235 0.3792184 0.4687237 0.4694916 0.5136754 0.5154792 0.5198654 0.6456607 0.6458080 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192538 -3.170102 1.00000000 :BAN00007: 7 -0.074958 0.309307 1.00000000 :BAN00008: 8 -0.047058 0.337317 1.00000000 :BAN00009: 9 0.298402 0.385124 1.00000000 :BAN00010: 10 0.308420 0.437404 1.00000000 :BAN00011: 11 0.377602 0.543646 0.99984398 :BAN00012: 12 0.415263 0.546697 0.99916457 :BAN00013: 13 0.459423 0.566680 0.95307093 :BAN00014: 14 0.471479 0.703232 0.80490852 :BAN00015: 15 0.478550 0.706646 0.23111997 :BAN00016: 16 0.517960 0.724556 0.01189203 :BAN00017: 17 0.566425 1.219353 0.00000000 :BAN00018: 18 0.641691 1.233182 0.00000000 :BAN00019: 19 1.058489 1.498934 0.00000000 :BAN00020: 20 1.112762 1.499813 0.00000000 :BAN00021: 21 1.200774 1.499541 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407963824 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004675 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107406 :SUM : SUM OF EIGENVALUES = -8.302427497 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55436 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72476 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192538 -3.170102 1.00000000 :BAN00007: 7 -0.074958 0.309307 1.00000000 :BAN00008: 8 -0.047058 0.337317 1.00000000 :BAN00009: 9 0.298402 0.385124 1.00000000 :BAN00010: 10 0.308420 0.437404 1.00000000 :BAN00011: 11 0.377602 0.543646 0.99984398 :BAN00012: 12 0.415263 0.546697 0.99916457 :BAN00013: 13 0.459423 0.566680 0.95307093 :BAN00014: 14 0.471479 0.703232 0.80490852 :BAN00015: 15 0.478550 0.706646 0.23111997 :BAN00016: 16 0.517960 0.724556 0.01189203 :BAN00017: 17 0.566425 1.219353 0.00000000 :BAN00018: 18 0.641691 1.233182 0.00000000 :BAN00019: 19 1.058489 1.498934 0.00000000 :BAN00020: 20 1.112762 1.499813 0.00000000 :BAN00021: 21 1.200774 1.499541 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407963824 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3691 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9248 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008212 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892594 :SUM : SUM OF EIGENVALUES = -8.511148376 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32399 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39581 in Band of energy 0.32399 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32399 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067926702 Ry :2S 001: 2S -59.055467277 Ry :2PP001: 2P* -50.845568802 Ry :2P 001: 2P -49.931353528 Ry :3S 001: 3S -5.867712562 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067554004 Ry :2S 001: 2S -58.963547905 Ry :2PP001: 2P* -50.775914678 Ry :2P 001: 2P -49.859854243 Ry :3S 001: 3S -5.681595970 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211368 0.000000 15215.134960 15222.346327 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.401 0.000 -256.285 -302.686 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492923 DN = 0.523488 TOT = 1.016411 :NTO001: CHARGE SPHERE 1 UP = 13.613873 DN = 11.368440 TOT = 24.982313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493537 DN = 0.524167 TOT = 1.017704 :OTO001: CHARGE SPHERE 1 UP = 13.613746 DN = 11.368549 TOT = 24.982296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0001432 DN = 0.0000901 TOT = 0.0002334 :DIS : CHARGE DISTANCE ( 0.000143 for atom 1 spin 1) 0.000467 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.939E-05 , 3.654E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 2.558E-02 , 1.142E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 23 1.49E-01 1.00E+00 3.82E-01 7.92E-02 1.50E+00 9.26E-04 7.43E-06 6.18E-01 24 1.42E-01 1.00E+00 3.82E-01 4.07E-02 2.25E+00 4.65E-04 3.75E-06 6.18E-01 25 1.38E-01 1.00E+00 3.82E-01 2.50E-02 1.95E-01 2.65E-04 2.15E-06 6.18E-01 26 1.37E-01 1.00E+00 3.82E-01 2.50E-02 1.00E+00 2.27E-04 1.87E-06 6.18E-01 27 1.36E-01 1.00E+00 3.82E-01 2.50E-02 1.46E+00 6.79E-04 5.65E-06 6.18E-01 28 1.35E-01 9.99E-01 3.82E-01 2.50E-02 7.34E-01 1.45E-03 1.22E-05 6.18E-01 29 1.35E-01 9.82E-01 1.28E-03 6.53E-02 2.73E-01 2.50E-02 2.15E-04 6.18E-01 30 1.36E-01 9.51E-01 3.97E-03 1.96E-01 4.20E-01 6.53E-02 5.77E-04 6.18E-01 31 1.40E-01 8.52E-01 9.35E-03 6.22E-01 8.65E-02 1.96E-01 1.73E-03 6.18E-01 32 2.00E-01 6.94E-01 3.82E-01 1.44E+00 1.14E-01 3.96E-01 3.13E-03 6.18E-01 33 2.14E-01 6.08E-01 3.82E-01 1.70E+00 8.11E-01 4.95E-01 2.86E-03 6.18E-01 34 2.91E-01 -1.00E+00 3.84E-01 -1.00E+01 1.00E+00 7.83E-01 2.89E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1258E+01 0.5624E+00 0.1906E+01 0.1259E+01 :INFO : Number of Memory Steps 11 Skipping 22 :INFO : SLambda= 0.8162803 Max 0.8162803 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.352156E+01 0.000000E+00 1.741989E+01 1.098937E+01 2.202665E+01 0.000000E+00 2 9.400026E-04 0.000000E+00 1.699055E-04 1.057123E-02 1.143010E-02 0.000000E+00 3 3.892479E-05 0.000000E+00 2.194863E-05 5.840691E-05 1.001363E-04 0.000000E+00 4 2.931909E-07 0.000000E+00 1.502615E-07 4.331431E-07 7.016818E-07 0.000000E+00 5 3.475427E-08 0.000000E+00 3.612868E-08 6.765271E-08 1.041383E-07 0.000000E+00 6 2.427050E-08 0.000000E+00 1.571659E-08 3.960244E-08 6.089248E-08 0.000000E+00 7 9.321681E-09 0.000000E+00 3.022109E-09 1.420919E-08 2.600772E-08 0.000000E+00 8 2.109504E-09 0.000000E+00 2.189592E-09 1.729644E-09 3.479481E-09 0.000000E+00 9 4.920671E-11 0.000000E+00 2.951641E-11 1.201389E-10 1.681807E-10 0.000000E+00 10 4.147057E-12 0.000000E+00 1.922390E-12 2.012734E-11 2.421189E-11 0.000000E+00 11 2.232694E-12 0.000000E+00 1.097049E-12 6.104878E-12 7.965566E-12 0.000000E+00 :INFO : Singular value 2.203E+01 Weight 1.000E+00 Projection 4.375E-04 :INFO : Singular value 1.144E-02 Weight 9.908E-01 Projection 4.688E-04 :INFO : Singular value 1.002E-04 Weight 8.244E-03 Projection -1.029E-04 :INFO : Singular value 7.038E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.039E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.098E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.595E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.478E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.681E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.425E-11 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.950E-12 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.00/11 = 18.17 % :TRUST: Step 2.87E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 108.91 RED 0.39 PRED 0.38 NEXT 0.07 :DIRP : |MSR1|= 1.102E-03 |PRATT|= 1.037E-03 ANGLE= 14.5 DEGREES :DIRQ : |MSR1|= 1.447E-03 |PRATT|= 1.024E-03 ANGLE= 7.6 DEGREES :DIRT : |MSR1|= 1.819E-03 |PRATT|= 1.458E-03 ANGLE= 13.7 DEGREES :MIX : MSE1 REGULARIZATION: 1.10E-03 GREED: 0.3000 Newton 1.00 1.248 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493544 DN = 0.524151 TOT = 1.017696 :CTO001: CHARGE SPHERE 1 UP = 13.613944 DN = 11.368361 TOT = 24.982304 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03061 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24558 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719418E-02 5.875E-07 4.133E-07 :PUP002: 0 -1 -1 3.67199931E-04 5.401E-07 4.689E-07 :PUP003: 1 -1 0 1.82203855E-04 3.402E-07 2.448E-07 :PUP004: 0 0 -2 -1.87472682E-03 -6.637E-08 -1.565E-08 :PUP005: 0 -2 0 -3.75091871E-03 -1.510E-07 -8.934E-08 :PUP006: 1 -1 -2 -3.46375898E-03 -2.180E-07 -1.387E-07 :PUP007: 1 -2 -1 -6.92810671E-03 -3.659E-07 -2.295E-07 :PUP008: 0 -2 -2 -7.14031101E-04 -2.113E-07 -1.807E-07 :PUP009: 2 -2 0 -3.57044037E-04 -1.003E-07 -7.499E-08 :PUP010: 0 -1 -3 2.62148990E-04 -1.765E-07 -1.296E-07 :PUP011: 0 -3 -1 2.62278187E-04 -1.666E-07 -1.265E-07 :PUP012: 1 -3 0 2.62207934E-04 -1.770E-07 -1.283E-07 :PDN001: 0 0 0 1.98452366E-02 -6.680E-07 -8.013E-07 :PDN002: 0 -1 -1 -3.35533909E-03 2.023E-07 4.335E-07 :PDN003: 1 -1 0 -1.67862549E-03 -7.631E-08 8.055E-09 :PDN004: 0 0 -2 -1.63925123E-03 5.105E-07 4.187E-07 :PDN005: 0 -2 0 -3.27903407E-03 8.716E-07 6.750E-07 :PDN006: 1 -1 -2 -1.51121501E-03 -2.052E-07 -1.588E-07 :PDN007: 1 -2 -1 -3.02365972E-03 -5.088E-07 -4.469E-07 :PDN008: 0 -2 -2 -1.44778500E-04 -2.206E-07 -1.609E-07 :PDN009: 2 -2 0 -7.23347591E-05 -1.063E-07 -8.755E-08 :PDN010: 0 -1 -3 -2.38967984E-04 2.064E-07 1.636E-07 :PDN011: 0 -3 -1 -2.38700849E-04 2.393E-07 2.077E-07 :PDN012: 1 -3 0 -2.38720004E-04 2.333E-07 1.992E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693212 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE087: 87. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01291 *10**21 V / m**2 V20 TOT/SRF= 0.01118 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00645 0.00000 0.00000 -0.00645 0.00000 0.00000 0.00000 -0.00645 0.00000 0.00000 -0.00645 0.00000 0.00000 0.00000 0.01291 0.00000 0.00000 0.01291 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487657E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700919E-03 :DEN : DENSITY INTEGRAL = -1069.42597052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889675 -3.3885314 -3.3884905 -0.0716585 0.3746335 :EIG00006: 0.3746587 0.3786271 0.4694053 0.4694612 2.2955451 :EIG00011: 2.2955516 2.3128085 2.7811677 2.7811886 2.8219795 :EIG00016: 2.9711848 2.9712054 3.3893070 3.3893112 3.4122612 :EIG00021: 4.1923570 5.1679093 5.1679100 5.1797208 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079784 -3.2074904 -3.2074621 -0.0437245 0.5145894 :EIG00006: 0.5146044 0.5190671 0.6455869 0.6456287 2.3073244 :EIG00011: 2.3073299 2.3229191 2.8192385 2.8192588 2.8881970 :EIG00016: 3.0179263 3.0179462 3.4287013 3.4287036 3.4528145 :EIG00021: 4.2309303 5.2221822 5.2221824 5.2352735 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390109 -3.4064983 -3.3508633 -3.2276459 -3.1955076 -3.1702439 -0.0716579 -0.0437239 0.3729672 0.3752194 0.3792123 0.4687266 0.4695000 0.5137016 0.5155059 0.5198919 0.6456773 0.6458263 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192510 -3.170074 1.00000000 :BAN00007: 7 -0.074963 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337311 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437426 1.00000000 :BAN00011: 11 0.377595 0.543639 0.99984464 :BAN00012: 12 0.415266 0.546696 0.99916618 :BAN00013: 13 0.459443 0.566676 0.95308942 :BAN00014: 14 0.471484 0.703261 0.80490095 :BAN00015: 15 0.478569 0.706677 0.23112714 :BAN00016: 16 0.517986 0.724587 0.01187168 :BAN00017: 17 0.566441 1.219347 0.00000000 :BAN00018: 18 0.641709 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499553 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407985721 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004109 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107474 :SUM : SUM OF EIGENVALUES = -8.302400124 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60559 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60559 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192510 -3.170074 1.00000000 :BAN00007: 7 -0.074963 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337311 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437426 1.00000000 :BAN00011: 11 0.377595 0.543639 0.99984464 :BAN00012: 12 0.415266 0.546696 0.99916618 :BAN00013: 13 0.459443 0.566676 0.95308942 :BAN00014: 14 0.471484 0.703261 0.80490095 :BAN00015: 15 0.478569 0.706677 0.23112714 :BAN00016: 16 0.517986 0.724587 0.01187168 :BAN00017: 17 0.566441 1.219347 0.00000000 :BAN00018: 18 0.641709 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499553 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407985721 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008011 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892527 :SUM : SUM OF EIGENVALUES = -8.511053422 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39587 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067917783 Ry :2S 001: 2S -59.055454687 Ry :2PP001: 2P* -50.845555781 Ry :2P 001: 2P -49.931340547 Ry :3S 001: 3S -5.867712304 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067544761 Ry :2S 001: 2S -58.963521679 Ry :2PP001: 2P* -50.775891225 Ry :2P 001: 2P -49.859830563 Ry :3S 001: 3S -5.681567513 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211402 0.000000 15215.134939 15222.346341 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.409 0.000 -256.326 -302.735 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492927 DN = 0.523494 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613937 DN = 11.368366 TOT = 24.982303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493544 DN = 0.524151 TOT = 1.017696 :OTO001: CHARGE SPHERE 1 UP = 13.613944 DN = 11.368361 TOT = 24.982304 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000115 DN = 0.0000116 TOT = 0.0000231 :DIS : CHARGE DISTANCE ( 0.000012 for atom 1 spin 2) 0.000046 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.317E-06 , 2.482E-04 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 8.047E-04 , 3.592E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 25 1.38E-01 1.00E+00 3.82E-01 2.50E-02 1.95E-01 2.65E-04 2.15E-06 6.18E-01 26 1.37E-01 1.00E+00 3.82E-01 2.50E-02 1.00E+00 2.27E-04 1.87E-06 6.18E-01 27 1.36E-01 1.00E+00 3.82E-01 2.50E-02 1.46E+00 6.79E-04 5.65E-06 6.18E-01 28 1.35E-01 9.99E-01 3.82E-01 2.50E-02 7.34E-01 1.45E-03 1.22E-05 6.18E-01 29 1.35E-01 9.82E-01 1.28E-03 6.53E-02 2.73E-01 2.50E-02 2.15E-04 6.18E-01 30 1.36E-01 9.51E-01 3.97E-03 1.96E-01 4.20E-01 6.53E-02 5.77E-04 6.18E-01 31 1.40E-01 8.52E-01 9.35E-03 6.22E-01 8.65E-02 1.96E-01 1.73E-03 6.18E-01 32 2.00E-01 6.94E-01 3.82E-01 1.44E+00 1.14E-01 3.96E-01 3.13E-03 6.18E-01 33 2.14E-01 6.08E-01 3.82E-01 1.70E+00 8.11E-01 4.95E-01 2.86E-03 6.18E-01 34 2.91E-01 3.90E-01 3.84E-01 2.87E+00 8.16E-01 7.83E-01 2.89E-03 6.18E-01 35 3.00E-01 -1.00E+00 6.77E-02 -1.00E+01 1.00E+00 1.25E+00 1.82E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1263E+01 0.7332E+00 0.1378E+01 0.1264E+01 :INFO : Number of Memory Steps 10 Skipping 24 :INFO : SLambda= 0.1946805 Max 0.1946805 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.234366E+01 0.000000E+00 1.596328E+01 9.996135E+00 1.239919E+01 0.000000E+00 2 2.824955E-04 4.404823E-05 3.194494E-04 3.628670E-03 3.703313E-03 0.000000E+00 3 2.824955E-04 -4.404823E-05 3.662393E-05 2.330034E-04 2.826942E-04 0.000000E+00 4 9.972378E-07 0.000000E+00 8.129253E-07 3.490925E-06 3.695248E-06 0.000000E+00 5 1.206565E-07 0.000000E+00 7.372586E-08 1.383118E-07 1.629644E-07 0.000000E+00 6 1.453343E-08 0.000000E+00 7.798199E-09 4.303450E-08 4.996003E-08 0.000000E+00 7 1.029646E-08 0.000000E+00 2.628863E-09 1.030196E-08 1.238028E-08 0.000000E+00 8 4.290250E-10 0.000000E+00 5.211179E-10 3.547240E-10 6.032687E-11 0.000000E+00 9 1.833674E-11 0.000000E+00 5.605373E-11 1.328203E-10 1.448135E-10 0.000000E+00 10 8.383805E-11 0.000000E+00 6.649015E-12 5.595393E-11 4.390660E-10 0.000000E+00 :INFO : Singular value 1.240E+01 Weight 1.000E+00 Projection -3.907E-07 :INFO : Singular value 3.704E-03 Weight 9.321E-01 Projection 2.180E-04 :INFO : Singular value 2.827E-04 Weight 7.406E-02 Projection -3.316E-04 :INFO : Singular value 3.696E-06 Weight 1.367E-05 Projection -3.373E-08 :INFO : Singular value 1.629E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.995E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.238E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.395E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.449E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.021E-11 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.01/10 = 20.06 % :TRUST: Step 6.20E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 10/8 RESCALE 104.34 RED 0.05 PRED 0.07 NEXT 0.92 :DIRP : |MSR1|= 2.298E-05 |PRATT|= 6.750E-05 ANGLE= 9.2 DEGREES :DIRQ : |MSR1|= 1.294E-05 |PRATT|= 3.221E-05 ANGLE= 13.2 DEGREES :DIRT : |MSR1|= 2.637E-05 |PRATT|= 7.479E-05 ANGLE= 10.9 DEGREES :MIX : MSD1 REGULARIZATION: 1.00E-03 GREED: 0.3000 Newton 1.00 0.353 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493545 DN = 0.524151 TOT = 1.017696 :CTO001: CHARGE SPHERE 1 UP = 13.613941 DN = 11.368363 TOT = 24.982304 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03061 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24558 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21497 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719448E-02 2.981E-09 4.635E-09 :PUP002: 0 -1 -1 3.67162623E-04 -3.731E-08 -1.020E-07 :PUP003: 1 -1 0 1.82178016E-04 -2.584E-08 -7.083E-08 :PUP004: 0 0 -2 -1.87472415E-03 2.675E-09 7.654E-09 :PUP005: 0 -2 0 -3.75091412E-03 4.595E-09 1.315E-08 :PUP006: 1 -1 -2 -3.46374779E-03 1.119E-08 3.134E-08 :PUP007: 1 -2 -1 -6.92808440E-03 2.231E-08 6.289E-08 :PUP008: 0 -2 -2 -7.14025264E-04 5.837E-09 1.542E-08 :PUP009: 2 -2 0 -3.57041644E-04 2.393E-09 6.238E-09 :PUP010: 0 -1 -3 2.62152331E-04 3.341E-09 8.175E-09 :PUP011: 0 -3 -1 2.62282019E-04 3.832E-09 9.625E-09 :PUP012: 1 -3 0 2.62211519E-04 3.585E-09 8.857E-09 :PDN001: 0 0 0 1.98452285E-02 -8.094E-09 -3.308E-08 :PDN002: 0 -1 -1 -3.35535930E-03 -2.021E-08 -5.515E-08 :PDN003: 1 -1 0 -1.67863559E-03 -1.010E-08 -2.842E-08 :PDN004: 0 0 -2 -1.63924903E-03 2.195E-09 9.572E-09 :PDN005: 0 -2 0 -3.27902798E-03 6.084E-09 2.319E-08 :PDN006: 1 -1 -2 -1.51120453E-03 1.049E-08 2.891E-08 :PDN007: 1 -2 -1 -3.02364755E-03 1.217E-08 3.251E-08 :PDN008: 0 -2 -2 -1.44772955E-04 5.545E-09 1.445E-08 :PDN009: 2 -2 0 -7.23366524E-05 -1.893E-09 -5.924E-09 :PDN010: 0 -1 -3 -2.38964832E-04 3.152E-09 1.013E-08 :PDN011: 0 -3 -1 -2.38694431E-04 6.419E-09 1.951E-08 :PDN012: 1 -3 0 -2.38715149E-04 4.854E-09 1.506E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693202 :LABEL1: Calculations in /home/jaro/wdat17/FeMD001/Fe30M001 :LABEL2: on ohre at Thu Nov 16 14:33:40 CET 2017 :LABEL3: using WIEN2k_17.1 (Release 30/6/2017) in /home/jaro/wien2k/src_ver17_01 :LABEL4: using the command: runsp_lapw -p -cc 0.00001 -ec 0.000001 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE088: 88. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01263 *10**21 V / m**2 V20 TOT/SRF= 0.01093 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00631 0.00000 0.00000 -0.00631 0.00000 0.00000 0.00000 -0.00631 0.00000 0.00000 -0.00631 0.00000 0.00000 0.00000 0.01263 0.00000 0.00000 0.01263 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487636E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700902E-03 :DEN : DENSITY INTEGRAL = -1069.42597830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889674 -3.3885313 -3.3884904 -0.0716586 0.3746335 :EIG00006: 0.3746587 0.3786271 0.4694053 0.4694612 2.2955450 :EIG00011: 2.2955515 2.3128084 2.7811677 2.7811885 2.8219795 :EIG00016: 2.9711848 2.9712053 3.3893070 3.3893112 3.4122611 :EIG00021: 4.1923568 5.1679090 5.1679097 5.1797205 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 121 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079788 -3.2074908 -3.2074626 -0.0437245 0.5145890 :EIG00006: 0.5146040 0.5190667 0.6455866 0.6456283 2.3073244 :EIG00011: 2.3073300 2.3229192 2.8192385 2.8192588 2.8881969 :EIG00016: 3.0179263 3.0179461 3.4287013 3.4287036 3.4528145 :EIG00021: 4.2309301 5.2221819 5.2221821 5.2352731 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416023 -3.388556 1.00000000 :BAN00002: 2 -3.408745 -3.388491 1.00000000 :BAN00003: 3 -3.408435 -3.388287 1.00000000 :BAN00004: 4 -0.074963 0.310082 1.00000000 :BAN00005: 5 0.201903 0.386193 1.00000000 :BAN00006: 6 0.298683 0.545764 0.99970052 :BAN00007: 7 0.375990 0.545977 0.99915074 :BAN00008: 8 0.415317 0.566648 0.87676195 :BAN00009: 9 0.466470 1.224874 0.23082004 :BAN00010: 10 1.024997 2.300605 0.00000000 :BAN00011: 11 1.158778 2.311137 0.00000000 :BAN00012: 12 1.285222 2.367049 0.00000000 :BAN00013: 13 1.742917 3.318716 0.00000000 :BAN00014: 14 2.005638 3.318716 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405810516 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6135 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1994 0.0160 1.0626 2.1251 0.0000 0.8828 0.8114 0.8827 1.6226 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3161 4.1990 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004868 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106434 :SUM : SUM OF EIGENVALUES = -8.302408907 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55251 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73616 in Band of energy 0.60561 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60561 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237811 -3.207524 1.00000000 :BAN00002: 2 -3.229663 -3.207463 1.00000000 :BAN00003: 3 -3.229268 -3.207278 1.00000000 :BAN00004: 4 -0.047052 0.417428 1.00000000 :BAN00005: 5 0.324047 0.522708 1.00000000 :BAN00006: 6 0.415976 0.705226 0.88155207 :BAN00007: 7 0.516216 0.705466 0.01201469 :BAN00008: 8 0.566230 0.728468 0.00000000 :BAN00009: 9 0.640694 1.262619 0.00000000 :BAN00010: 10 1.112220 2.311314 0.00000000 :BAN00011: 11 1.236067 2.323716 0.00000000 :BAN00012: 12 1.338022 2.389541 0.00000000 Energy to separate low and high energystates: -0.09705 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405810516 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3697 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2178 1.9260 0.0116 1.0726 2.1451 0.0000 0.2780 0.4568 0.2779 0.9136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2202 0.0005 -3.2206 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2265 0.3856 1.9256 0.4305 0.0113 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = -0.005361 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893568 :SUM : SUM OF EIGENVALUES = -8.509887146 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32407 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39713 in Band of energy 0.32407 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32407 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067915745 Ry :2S 001: 2S -59.055453937 Ry :2PP001: 2P* -50.845554869 Ry :2P 001: 2P -49.931339649 Ry :3S 001: 3S -5.867712242 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067542754 Ry :2S 001: 2S -58.963521190 Ry :2PP001: 2P* -50.775890521 Ry :2P 001: 2P -49.859829878 Ry :3S 001: 3S -5.681568005 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211073 0.000000 15215.134911 15222.345984 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.076 0.000 -256.326 -303.402 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492903 DN = 0.523657 TOT = 1.016560 :NTO001: CHARGE SPHERE 1 UP = 13.612921 DN = 11.369243 TOT = 24.982164 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493545 DN = 0.524151 TOT = 1.017696 :OTO001: CHARGE SPHERE 1 UP = 13.613941 DN = 11.368363 TOT = 24.982304 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011614 DN = 0.0007891 TOT = 0.0019504 :DIS : CHARGE DISTANCE ( 0.001161 for atom 1 spin 1) 0.003901 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :INFO : Forcing a restart :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.447E-04 , 2.726E-02 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 1.980E-01 , 8.838E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 :INFO : Note, Pratt in use :DIRM : MEMORY 0/ 8 RESCALE 1.00 :MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.1500 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493542 DN = 0.524176 TOT = 1.017717 :CTO001: CHARGE SPHERE 1 UP = 13.613788 DN = 11.368495 TOT = 24.982283 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03063 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24529 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10714560E-02 -4.888E-07 -3.259E-06 :PUP002: 0 -1 -1 3.66478164E-04 -6.845E-07 -4.563E-06 :PUP003: 1 -1 0 1.81795955E-04 -3.821E-07 -2.547E-06 :PUP004: 0 0 -2 -1.87469482E-03 2.933E-08 1.955E-07 :PUP005: 0 -2 0 -3.75078776E-03 1.264E-07 8.424E-07 :PUP006: 1 -1 -2 -3.46354010E-03 2.077E-07 1.385E-06 :PUP007: 1 -2 -1 -6.92772225E-03 3.622E-07 2.414E-06 :PUP008: 0 -2 -2 -7.13793813E-04 2.315E-07 1.543E-06 :PUP009: 2 -2 0 -3.56947497E-04 9.415E-08 6.276E-07 :PUP010: 0 -1 -3 2.62312920E-04 1.606E-07 1.071E-06 :PUP011: 0 -3 -1 2.62442407E-04 1.604E-07 1.069E-06 :PUP012: 1 -3 0 2.62371545E-04 1.600E-07 1.067E-06 :PDN001: 0 0 0 1.98460736E-02 8.451E-07 5.634E-06 :PDN002: 0 -1 -1 -3.35593443E-03 -5.751E-07 -3.834E-06 :PDN003: 1 -1 0 -1.67868231E-03 -4.672E-08 -3.115E-07 :PDN004: 0 0 -2 -1.63971709E-03 -4.681E-07 -3.120E-06 :PDN005: 0 -2 0 -3.27976385E-03 -7.359E-07 -4.906E-06 :PDN006: 1 -1 -2 -1.51097735E-03 2.272E-07 1.514E-06 :PDN007: 1 -2 -1 -3.02308128E-03 5.663E-07 3.775E-06 :PDN008: 0 -2 -2 -1.44564431E-04 2.085E-07 1.390E-06 :PDN009: 2 -2 0 -7.22470241E-05 8.963E-08 5.975E-07 :PDN010: 0 -1 -3 -2.39137583E-04 -1.728E-07 -1.152E-06 :PDN011: 0 -3 -1 -2.38902876E-04 -2.084E-07 -1.390E-06 :PDN012: 1 -3 0 -2.38921806E-04 -2.067E-07 -1.378E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577267 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE089: 89. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01066 *10**21 V / m**2 V20 TOT/SRF= 0.00923 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00533 0.00000 0.00000 -0.00533 0.00000 0.00000 0.00000 -0.00533 0.00000 0.00000 -0.00533 0.00000 0.00000 0.00000 0.01066 0.00000 0.00000 0.01066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488065E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2702023E-03 :DEN : DENSITY INTEGRAL = -1069.42488773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889956 -3.3885572 -3.3885229 -0.0716544 0.3746183 :EIG00006: 0.3746393 0.3786097 0.4693811 0.4694277 2.2955536 :EIG00011: 2.2955591 2.3128171 2.7811731 2.7811903 2.8219825 :EIG00016: 2.9711902 2.9712072 3.3893086 3.3893121 3.4122629 :EIG00021: 4.1923718 5.1679346 5.1679351 5.1797466 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 124 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080262 -3.2075366 -3.2075122 -0.0437311 0.5145498 :EIG00006: 0.5145625 0.5190261 0.6455544 0.6455910 2.3073221 :EIG00011: 2.3073272 2.3229172 2.8192345 2.8192530 2.8881883 :EIG00016: 3.0179208 3.0179388 3.4286856 3.4286874 3.4527997 :EIG00021: 4.2309322 5.2221933 5.2221934 5.2352850 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416049 -3.388577 1.00000000 :BAN00002: 2 -3.408777 -3.388524 1.00000000 :BAN00003: 3 -3.408467 -3.388320 1.00000000 :BAN00004: 4 -0.074959 0.310071 1.00000000 :BAN00005: 5 0.201882 0.386178 1.00000000 :BAN00006: 6 0.298677 0.545744 0.99970023 :BAN00007: 7 0.375974 0.545958 0.99915010 :BAN00008: 8 0.415293 0.566624 0.87673871 :BAN00009: 9 0.466437 1.224877 0.23081228 :BAN00010: 10 1.024988 2.300613 0.00000000 :BAN00011: 11 1.158772 2.311146 0.00000000 :BAN00012: 12 1.285224 2.367057 0.00000000 :BAN00013: 13 1.742910 3.318726 0.00000000 :BAN00014: 14 2.005639 3.318726 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405571319 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6134 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1993 0.0160 1.0626 2.1250 0.0000 0.8828 0.8114 0.8827 1.6226 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3161 4.1990 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = 0.005783 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106402 :SUM : SUM OF EIGENVALUES = -8.302601837 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55249 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73614 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237856 -3.207573 1.00000000 :BAN00002: 2 -3.229712 -3.207513 1.00000000 :BAN00003: 3 -3.229317 -3.207328 1.00000000 :BAN00004: 4 -0.047059 0.417399 1.00000000 :BAN00005: 5 0.324026 0.522670 1.00000000 :BAN00006: 6 0.415944 0.705180 0.88156980 :BAN00007: 7 0.516177 0.705421 0.01202887 :BAN00008: 8 0.566199 0.728419 0.00000000 :BAN00009: 9 0.640656 1.262609 0.00000000 :BAN00010: 10 1.112195 2.311311 0.00000000 :BAN00011: 11 1.236043 2.323713 0.00000000 :BAN00012: 12 1.338011 2.389536 0.00000000 Energy to separate low and high energystates: -0.09706 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405571319 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3697 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9261 0.0116 1.0726 2.1451 0.0000 0.2780 0.4568 0.2779 0.9136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2202 0.0005 -3.2206 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2265 0.3856 1.9256 0.4305 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.004730 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893600 :SUM : SUM OF EIGENVALUES = -8.510087437 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32405 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39698 in Band of energy 0.32405 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32405 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067969079 Ry :2S 001: 2S -59.055513697 Ry :2PP001: 2P* -50.845614805 Ry :2P 001: 2P -49.931399558 Ry :3S 001: 3S -5.867742804 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067596554 Ry :2S 001: 2S -58.963590270 Ry :2PP001: 2P* -50.775957683 Ry :2P 001: 2P -49.859897189 Ry :3S 001: 3S -5.681617722 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210927 0.000000 15215.135323 15222.346250 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.081 0.000 -256.298 -303.378 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492881 DN = 0.523634 TOT = 1.016515 :NTO001: CHARGE SPHERE 1 UP = 13.612912 DN = 11.369298 TOT = 24.982209 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493542 DN = 0.524176 TOT = 1.017717 :OTO001: CHARGE SPHERE 1 UP = 13.613788 DN = 11.368495 TOT = 24.982283 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0009311 DN = 0.0007811 TOT = 0.0017122 :DIS : CHARGE DISTANCE ( 0.000931 for atom 1 spin 1) 0.003424 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.213E-04 , 2.287E-02 % :CHARG: CLM CHARGE /ATOM 89.67429 RMS 1.735E-01 , 7.746E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 :DIRM : MEMORY 1/ 8 RESCALE 113.99 :MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.2000 Expand 1.33 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493535 DN = 0.524225 TOT = 1.017759 :CTO001: CHARGE SPHERE 1 UP = 13.613482 DN = 11.368759 TOT = 24.982241 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03069 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24472 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21403 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10704783E-02 -9.777E-07 -3.545E-06 :PUP002: 0 -1 -1 3.65109246E-04 -1.369E-06 -3.499E-06 :PUP003: 1 -1 0 1.81031834E-04 -7.641E-07 -2.037E-06 :PUP004: 0 0 -2 -1.87463617E-03 5.865E-08 2.433E-07 :PUP005: 0 -2 0 -3.75053506E-03 2.527E-07 8.089E-07 :PUP006: 1 -1 -2 -3.46312471E-03 4.154E-07 1.238E-06 :PUP007: 1 -2 -1 -6.92699793E-03 7.243E-07 2.139E-06 :PUP008: 0 -2 -2 -7.13330912E-04 4.629E-07 1.293E-06 :PUP009: 2 -2 0 -3.56759203E-04 1.883E-07 5.430E-07 :PUP010: 0 -1 -3 2.62634096E-04 3.212E-07 9.091E-07 :PUP011: 0 -3 -1 2.62763182E-04 3.208E-07 8.949E-07 :PUP012: 1 -3 0 2.62691598E-04 3.201E-07 9.081E-07 :PDN001: 0 0 0 1.98477639E-02 1.690E-06 4.159E-06 :PDN002: 0 -1 -1 -3.35708469E-03 -1.150E-06 -2.678E-06 :PDN003: 1 -1 0 -1.67877576E-03 -9.344E-08 -5.599E-08 :PDN004: 0 0 -2 -1.64065321E-03 -9.361E-07 -2.682E-06 :PDN005: 0 -2 0 -3.28123560E-03 -1.472E-06 -4.298E-06 :PDN006: 1 -1 -2 -1.51052301E-03 4.543E-07 1.291E-06 :PDN007: 1 -2 -1 -3.02194875E-03 1.133E-06 3.195E-06 :PDN008: 0 -2 -2 -1.44147381E-04 4.170E-07 1.192E-06 :PDN009: 2 -2 0 -7.20677675E-05 1.793E-07 5.288E-07 :PDN010: 0 -1 -3 -2.39483086E-04 -3.455E-07 -1.016E-06 :PDN011: 0 -3 -1 -2.39319767E-04 -4.169E-07 -1.219E-06 :PDN012: 1 -3 0 -2.39335119E-04 -4.133E-07 -1.199E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577311 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE090: 90. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00672 *10**21 V / m**2 V20 TOT/SRF= 0.00582 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00336 0.00000 0.00000 -0.00336 0.00000 0.00000 0.00000 -0.00336 0.00000 0.00000 -0.00336 0.00000 0.00000 0.00000 0.00672 0.00000 0.00000 0.00672 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488924E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2704266E-03 :DEN : DENSITY INTEGRAL = -1069.42270658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44521 -0.44521 :VZERO:v0,v0c,v0x -0.98929 -0.22259 -0.76670 v5,v5c,v5x -0.98929 -0.22259 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44521 -0.74427 v5,v5c,v5x -1.18947 -0.44521 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4101 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3807 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3890523 -3.3886087 -3.3885878 -0.0716461 0.3745880 :EIG00006: 0.3746004 0.3785748 0.4693328 0.4693606 2.2955688 :EIG00011: 2.2955724 2.3128323 2.7811790 2.7811892 2.8219795 :EIG00016: 2.9711952 2.9712052 3.3893111 3.3893130 3.4122646 :EIG00021: 4.1923799 5.1679447 5.1679450 5.1797564 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 131 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081210 -3.2076280 -3.2076115 -0.0437442 0.5144713 :EIG00006: 0.5144794 0.5189450 0.6454900 0.6455163 2.3073154 :EIG00011: 2.3073197 2.3229111 2.8192227 2.8192377 2.8881619 :EIG00016: 3.0179028 3.0179172 3.4286534 3.4286542 3.4527682 :EIG00021: 4.2309157 5.2221757 5.2221758 5.2352671 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416102 -3.388642 1.00000000 :BAN00002: 2 -3.408841 -3.388589 1.00000000 :BAN00003: 3 -3.408531 -3.388385 1.00000000 :BAN00004: 4 -0.074951 0.310050 1.00000000 :BAN00005: 5 0.201840 0.386149 1.00000000 :BAN00006: 6 0.298665 0.545706 0.99969969 :BAN00007: 7 0.375944 0.545919 0.99914889 :BAN00008: 8 0.415245 0.566577 0.87669451 :BAN00009: 9 0.466372 1.224883 0.23079738 :BAN00010: 10 1.024971 2.300626 0.00000000 :BAN00011: 11 1.158760 2.311160 0.00000000 :BAN00012: 12 1.285227 2.367072 0.00000000 :BAN00013: 13 1.742896 3.318742 0.00000000 :BAN00014: 14 2.005636 3.318742 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405095637 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6133 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1994 0.0160 1.0626 2.1250 0.0000 0.8829 0.8114 0.8827 1.6225 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4007 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1953 0.3161 4.1990 0.3938 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = 0.007610 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106341 :SUM : SUM OF EIGENVALUES = -8.302986015 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55245 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73608 in Band of energy 0.60556 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60556 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237948 -3.207673 1.00000000 :BAN00002: 2 -3.229810 -3.207612 1.00000000 :BAN00003: 3 -3.229415 -3.207427 1.00000000 :BAN00004: 4 -0.047072 0.417342 1.00000000 :BAN00005: 5 0.323983 0.522594 1.00000000 :BAN00006: 6 0.415878 0.705089 0.88160597 :BAN00007: 7 0.516098 0.705329 0.01205749 :BAN00008: 8 0.566139 0.728322 0.00000000 :BAN00009: 9 0.640582 1.262589 0.00000000 :BAN00010: 10 1.112144 2.311304 0.00000000 :BAN00011: 11 1.235995 2.323706 0.00000000 :BAN00012: 12 1.337987 2.389522 0.00000000 Energy to separate low and high energystates: -0.09707 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405095637 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3699 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2176 1.9262 0.0116 1.0726 2.1451 0.0000 0.2780 0.4569 0.2778 0.9136 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2207 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9256 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003465 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893663 :SUM : SUM OF EIGENVALUES = -8.510487459 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39668 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.068075748 Ry :2S 001: 2S -59.055633218 Ry :2PP001: 2P* -50.845734678 Ry :2P 001: 2P -49.931519375 Ry :3S 001: 3S -5.867803928 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067704154 Ry :2S 001: 2S -58.963728429 Ry :2PP001: 2P* -50.776092007 Ry :2P 001: 2P -49.860031811 Ry :3S 001: 3S -5.681717154 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210606 0.000000 15215.136146 15222.346752 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.092 0.000 -256.241 -303.333 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492835 DN = 0.523589 TOT = 1.016425 :NTO001: CHARGE SPHERE 1 UP = 13.612896 DN = 11.369407 TOT = 24.982303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493535 DN = 0.524225 TOT = 1.017759 :OTO001: CHARGE SPHERE 1 UP = 13.613482 DN = 11.368759 TOT = 24.982241 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0004797 DN = 0.0007743 TOT = 0.0012540 :DIS : CHARGE DISTANCE ( 0.000774 for atom 1 spin 2) 0.002508 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52133 RMS 9.080E-05 , 1.711E-02 % :CHARG: CLM CHARGE /ATOM 89.67427 RMS 1.261E-01 , 5.627E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 2.00E-01 1.94E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.8310E+00 0.5175E+00 0.1035E+01 0.8310E+00 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : SLambda= 0.6178085 Max 0.6178085 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.370100E+00 0.000000E+00 1.381190E+00 1.999977E+00 2.846432E+00 0.000000E+00 2 7.771561E-16 0.000000E+00 1.110223E-16 2.344301E-05 2.700489E-05 0.000000E+00 :INFO : Singular value 2.846E+00 Weight 1.000E+00 Projection 3.199E-03 :INFO : Singular value 2.700E-05 Weight 1.791E-02 Projection 2.144E-02 :RANK : ACTIVE 1.02/2 = 50.90 % :TRUST: Step 1.66E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 2/8 RESCALE 113.70 RED 0.74 PRED 1.00 NEXT 0.90 :DIRP : |MSR1|= 3.242E-03 |PRATT|= 5.072E-03 ANGLE= 14.1 DEGREES :DIRQ : |MSR1|= 3.386E-03 |PRATT|= 5.046E-03 ANGLE= 3.6 DEGREES :DIRT : |MSR1|= 4.688E-03 |PRATT|= 7.154E-03 ANGLE= 10.3 DEGREES :MIX : MSD1 REGULARIZATION: 2.00E-04 GREED: 0.2509 Newton 1.00 0.655 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524258 TOT = 1.017754 :CTO001: CHARGE SPHERE 1 UP = 13.613072 DN = 11.369175 TOT = 24.982246 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03076 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24390 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10681714E-02 -2.307E-06 -4.195E-06 :PUP002: 0 -1 -1 3.63825667E-04 -1.284E-06 -1.375E-06 :PUP003: 1 -1 0 1.80205212E-04 -8.266E-07 -1.018E-06 :PUP004: 0 0 -2 -1.87445697E-03 1.792E-07 3.461E-07 :PUP005: 0 -2 0 -3.75008116E-03 4.539E-07 7.563E-07 :PUP006: 1 -1 -2 -3.46250109E-03 6.236E-07 9.590E-07 :PUP007: 1 -2 -1 -6.92593553E-03 1.062E-06 1.618E-06 :PUP008: 0 -2 -2 -7.12751383E-04 5.795E-07 7.974E-07 :PUP009: 2 -2 0 -3.56501204E-04 2.580E-07 3.753E-07 :PUP010: 0 -1 -3 2.63050974E-04 4.169E-07 5.851E-07 :PUP011: 0 -3 -1 2.63162344E-04 3.992E-07 5.452E-07 :PUP012: 1 -3 0 2.63109849E-04 4.183E-07 5.895E-07 :PDN001: 0 0 0 1.98491227E-02 1.359E-06 1.136E-06 :PDN002: 0 -1 -1 -3.35781518E-03 -7.305E-07 -3.535E-07 :PDN003: 1 -1 0 -1.67862158E-03 1.542E-07 4.606E-07 :PDN004: 0 0 -2 -1.64190960E-03 -1.256E-06 -1.797E-06 :PDN005: 0 -2 0 -3.28331777E-03 -2.082E-06 -3.068E-06 :PDN006: 1 -1 -2 -1.50992561E-03 5.974E-07 8.506E-07 :PDN007: 1 -2 -1 -3.02048959E-03 1.459E-06 2.050E-06 :PDN008: 0 -2 -2 -1.43590607E-04 5.568E-07 7.966E-07 :PDN009: 2 -2 0 -7.18067065E-05 2.611E-07 3.920E-07 :PDN010: 0 -1 -3 -2.39982010E-04 -4.989E-07 -7.441E-07 :PDN011: 0 -3 -1 -2.39912704E-04 -5.929E-07 -8.774E-07 :PDN012: 1 -3 0 -2.39910094E-04 -5.750E-07 -8.405E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577174 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE091: 91. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00363 *10**21 V / m**2 V20 TOT/SRF= 0.00315 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00182 0.00000 0.00000 -0.00182 0.00000 0.00000 0.00000 -0.00182 0.00000 0.00000 -0.00182 0.00000 0.00000 0.00000 0.00363 0.00000 0.00000 0.00363 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3490350E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2707785E-03 :DEN : DENSITY INTEGRAL = -1069.42465624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98927 -0.22259 -0.76668 v5,v5c,v5x -0.98927 -0.22259 -0.76668 :VZERY:v0,v0c,v0x -1.18945 -0.44520 -0.74425 v5,v5c,v5x -1.18945 -0.44520 -0.74425 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3405 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3405 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3405 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889753 -3.3885252 -3.3885185 -0.0716310 0.3746630 :EIG00006: 0.3746668 0.3786457 0.4693919 0.4694008 2.2955807 :EIG00011: 2.2955823 2.3128426 2.7811993 2.7812023 2.8220068 :EIG00016: 2.9712172 2.9712200 3.3893415 3.3893419 3.4122936 :EIG00021: 4.1924029 5.1679731 5.1679732 5.1797852 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3405 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3405 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3405 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081003 -3.2076046 -3.2075941 -0.0437593 0.5144717 :EIG00006: 0.5144766 0.5189439 0.6455210 0.6455391 2.3072975 :EIG00011: 2.3073011 2.3228921 2.8192166 2.8192287 2.8881558 :EIG00016: 3.0178979 3.0179095 3.4286412 3.4286413 3.4527561 :EIG00021: 4.2309031 5.2221644 5.2221646 5.2352562 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416023 -3.388573 1.00000000 :BAN00002: 2 -3.408772 -3.388519 1.00000000 :BAN00003: 3 -3.408462 -3.388315 1.00000000 :BAN00004: 4 -0.074936 0.310110 1.00000000 :BAN00005: 5 0.201871 0.386222 1.00000000 :BAN00006: 6 0.298706 0.545791 0.99969740 :BAN00007: 7 0.376019 0.546004 0.99914346 :BAN00008: 8 0.415296 0.566656 0.87651247 :BAN00009: 9 0.466415 1.224906 0.23078182 :BAN00010: 10 1.025007 2.300634 0.00000000 :BAN00011: 11 1.158797 2.311173 0.00000000 :BAN00012: 12 1.285251 2.367083 0.00000000 :BAN00013: 13 1.742930 3.318753 0.00000000 :BAN00014: 14 2.005659 3.318753 0.00000000 Energy to separate low and high energystates: -0.12494 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405650995 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8114 0.8827 1.6224 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3161 4.1987 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009474 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106134 :SUM : SUM OF EIGENVALUES = -8.302592339 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55253 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73612 in Band of energy 0.60563 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60563 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237927 -3.207655 1.00000000 :BAN00002: 2 -3.229794 -3.207595 1.00000000 :BAN00003: 3 -3.229399 -3.207410 1.00000000 :BAN00004: 4 -0.047087 0.417337 1.00000000 :BAN00005: 5 0.323994 0.522594 1.00000000 :BAN00006: 6 0.415874 0.705095 0.88175947 :BAN00007: 7 0.516099 0.705335 0.01210538 :BAN00008: 8 0.566162 0.728326 0.00000000 :BAN00009: 9 0.640603 1.262574 0.00000000 :BAN00010: 10 1.112144 2.311285 0.00000000 :BAN00011: 11 1.235991 2.323688 0.00000000 :BAN00012: 12 1.337972 2.389506 0.00000000 Energy to separate low and high energystates: -0.09709 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405650995 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3701 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9264 0.0116 1.0726 2.1451 0.0000 0.2779 0.4571 0.2778 0.9137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2207 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9257 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.002520 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893864 :SUM : SUM OF EIGENVALUES = -8.510324690 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32401 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39687 in Band of energy 0.32401 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32401 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067909088 Ry :2S 001: 2S -59.055505400 Ry :2PP001: 2P* -50.845602588 Ry :2P 001: 2P -49.931387660 Ry :3S 001: 3S -5.867724366 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067538608 Ry :2S 001: 2S -58.963627215 Ry :2PP001: 2P* -50.775980420 Ry :2P 001: 2P -49.859921114 Ry :3S 001: 3S -5.681694718 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210918 0.000000 15215.134361 15222.345279 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.058 0.000 -256.152 -303.209 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492874 DN = 0.523632 TOT = 1.016506 :NTO001: CHARGE SPHERE 1 UP = 13.612652 DN = 11.369566 TOT = 24.982218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524258 TOT = 1.017754 :OTO001: CHARGE SPHERE 1 UP = 13.613072 DN = 11.369175 TOT = 24.982246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0005092 DN = 0.0004052 TOT = 0.0009144 :DIS : CHARGE DISTANCE ( 0.000509 for atom 1 spin 1) 0.001829 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.628E-05 , 6.838E-03 % :CHARG: CLM CHARGE /ATOM 89.67436 RMS 7.109E-02 , 3.173E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 -1.00E+00 8.99E-01 -1.00E+01 1.00E+00 6.55E-01 4.69E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1151E+01 0.4989E+00 0.1238E+01 0.1231E+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : SLambda= 0.7456895 Max 0.7456895 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.151046E+00 0.000000E+00 3.954669E+00 2.610068E+00 4.958989E+00 0.000000E+00 2 2.900971E-16 0.000000E+00 1.938102E-02 3.899302E-01 1.665334E-06 0.000000E+00 3 8.625572E-02 0.000000E+00 -3.539078E-17 1.609452E-06 4.550310E-01 0.000000E+00 :INFO : Singular value 4.959E+00 Weight 1.000E+00 Projection 2.005E-03 :INFO : Singular value 4.550E-01 Weight 1.000E+00 Projection 1.612E-03 :INFO : Singular value 1.665E-06 Weight 4.071E-05 Projection -1.923E-05 :RANK : ACTIVE 2.00/3 = 66.67 % :TRUST: Step 3.09E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 3/8 RESCALE 121.18 RED 0.48 PRED 0.90 NEXT 0.42 :DIRP : |MSR1|= 2.722E-03 |PRATT|= 2.160E-03 ANGLE= 16.1 DEGREES :DIRQ : |MSR1|= 3.009E-03 |PRATT|= 2.846E-03 ANGLE= 8.2 DEGREES :DIRT : |MSR1|= 4.058E-03 |PRATT|= 3.573E-03 ANGLE= 13.0 DEGREES :MIX : MSD1 REGULARIZATION: 2.61E-04 GREED: 0.3000 Newton 1.00 1.136 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493477 DN = 0.524295 TOT = 1.017772 :CTO001: CHARGE SPHERE 1 UP = 13.612669 DN = 11.369559 TOT = 24.982228 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03082 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24311 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10667802E-02 -1.391E-06 -6.427E-07 :PUP002: 0 -1 -1 3.62713962E-04 -1.112E-06 -7.663E-07 :PUP003: 1 -1 0 1.79444358E-04 -7.609E-07 -6.561E-07 :PUP004: 0 0 -2 -1.87429525E-03 1.617E-07 1.853E-07 :PUP005: 0 -2 0 -3.74975900E-03 3.222E-07 2.126E-07 :PUP006: 1 -1 -2 -3.46200654E-03 4.945E-07 3.828E-07 :PUP007: 1 -2 -1 -6.92512154E-03 8.140E-07 5.763E-07 :PUP008: 0 -2 -2 -7.12302181E-04 4.492E-07 2.950E-07 :PUP009: 2 -2 0 -3.56277943E-04 2.233E-07 1.950E-07 :PUP010: 0 -1 -3 2.63425022E-04 3.740E-07 3.387E-07 :PUP011: 0 -3 -1 2.63508118E-04 3.458E-07 2.887E-07 :PUP012: 1 -3 0 2.63487232E-04 3.774E-07 3.459E-07 :PDN001: 0 0 0 1.98505975E-02 1.475E-06 1.407E-06 :PDN002: 0 -1 -1 -3.35835712E-03 -5.419E-07 -4.438E-08 :PDN003: 1 -1 0 -1.67859068E-03 3.090E-08 -2.842E-08 :PDN004: 0 0 -2 -1.64296123E-03 -1.052E-06 -8.569E-07 :PDN005: 0 -2 0 -3.28516871E-03 -1.851E-06 -1.715E-06 :PDN006: 1 -1 -2 -1.50944214E-03 4.835E-07 3.632E-07 :PDN007: 1 -2 -1 -3.01934831E-03 1.141E-06 7.825E-07 :PDN008: 0 -2 -2 -1.43123238E-04 4.674E-07 3.816E-07 :PDN009: 2 -2 0 -7.15722365E-05 2.345E-07 2.231E-07 :PDN010: 0 -1 -3 -2.40413511E-04 -4.315E-07 -3.857E-07 :PDN011: 0 -3 -1 -2.40412286E-04 -4.996E-07 -4.240E-07 :PDN012: 1 -3 0 -2.40387961E-04 -4.779E-07 -3.912E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577322 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE092: 92. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00301 *10**21 V / m**2 V20 TOT/SRF= 0.00260 0.00002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00150 0.00000 0.00000 -0.00150 0.00000 0.00000 0.00000 -0.00150 0.00000 0.00000 -0.00150 0.00000 0.00000 0.00000 0.00301 0.00000 0.00000 0.00301 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491489E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2710777E-03 :DEN : DENSITY INTEGRAL = -1069.42410506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44521 -0.44521 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18945 -0.44521 -0.74423 v5,v5c,v5x -1.18945 -0.44521 -0.74423 :VZERX:v0,v0c,v0x -0.78909 0.00000 -0.78909 v5,v5c,v5x -0.78909 0.00000 -0.78909 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889732 -3.3885201 -3.3885196 -0.0716198 0.3746777 :EIG00006: 0.3746783 0.3786588 0.4693860 0.4693866 2.2955931 :EIG00011: 2.2955935 2.3128547 2.7812075 2.7812082 2.8220149 :EIG00016: 2.9712253 2.9712262 3.3893549 3.3893553 3.4123064 :EIG00021: 4.1924120 5.1679809 5.1679811 5.1797928 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081533 -3.2076571 -3.2076476 -0.0437731 0.5144192 :EIG00006: 0.5144239 0.5188912 0.6454888 0.6455050 2.3072860 :EIG00011: 2.3072894 2.3228808 2.8192050 2.8192165 2.8881343 :EIG00016: 3.0178816 3.0178927 3.4286155 3.4286156 3.4527311 :EIG00021: 4.2308825 5.2221383 5.2221386 5.2352297 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416019 -3.388573 1.00000000 :BAN00002: 2 -3.408773 -3.388520 1.00000000 :BAN00003: 3 -3.408464 -3.388316 1.00000000 :BAN00004: 4 -0.074925 0.310124 1.00000000 :BAN00005: 5 0.201871 0.386237 1.00000000 :BAN00006: 6 0.298718 0.545806 0.99968974 :BAN00007: 7 0.376034 0.546018 0.99913042 :BAN00008: 8 0.415289 0.566667 0.87640370 :BAN00009: 9 0.466402 1.224918 0.23076237 :BAN00010: 10 1.025014 2.300645 0.00000000 :BAN00011: 11 1.158807 2.311186 0.00000000 :BAN00012: 12 1.285263 2.367095 0.00000000 :BAN00013: 13 1.742934 3.318764 0.00000000 :BAN00014: 14 2.005666 3.318764 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405619553 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8113 0.8828 1.6223 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1985 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.011129 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105987 :SUM : SUM OF EIGENVALUES = -8.302641518 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55255 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237978 -3.207709 1.00000000 :BAN00002: 2 -3.229847 -3.207648 1.00000000 :BAN00003: 3 -3.229452 -3.207463 1.00000000 :BAN00004: 4 -0.047101 0.417297 1.00000000 :BAN00005: 5 0.323971 0.522543 1.00000000 :BAN00006: 6 0.415831 0.705036 0.88185751 :BAN00007: 7 0.516046 0.705276 0.01214774 :BAN00008: 8 0.566131 0.728266 0.00000000 :BAN00009: 9 0.640568 1.262555 0.00000000 :BAN00010: 10 1.112112 2.311273 0.00000000 :BAN00011: 11 1.235959 2.323676 0.00000000 :BAN00012: 12 1.337951 2.389491 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405619553 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3701 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2207 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9259 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.002413 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894003 :SUM : SUM OF EIGENVALUES = -8.510506118 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39677 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067918430 Ry :2S 001: 2S -59.055525396 Ry :2PP001: 2P* -50.845622942 Ry :2P 001: 2P -49.931407976 Ry :3S 001: 3S -5.867722930 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067548762 Ry :2S 001: 2S -58.963674274 Ry :2PP001: 2P* -50.776021540 Ry :2P 001: 2P -49.859962724 Ry :3S 001: 3S -5.681749601 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210852 0.000000 15215.134307 15222.345159 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.044 0.000 -256.068 -303.112 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492866 DN = 0.523622 TOT = 1.016488 :NTO001: CHARGE SPHERE 1 UP = 13.612511 DN = 11.369716 TOT = 24.982227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493477 DN = 0.524295 TOT = 1.017772 :OTO001: CHARGE SPHERE 1 UP = 13.612669 DN = 11.369559 TOT = 24.982228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002281 DN = 0.0002131 TOT = 0.0004412 :DIS : CHARGE DISTANCE ( 0.000228 for atom 1 spin 1) 0.000882 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.295E-05 , 2.440E-03 % :CHARG: CLM CHARGE /ATOM 89.67437 RMS 2.392E-02 , 1.068E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 -1.00E+00 4.23E-01 -1.00E+01 1.00E+00 1.14E+00 4.06E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1219E+01 0.6112E+00 0.1319E+01 0.1245E+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : SLambda= 0.3440775 Max 0.3440775 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.694868E+00 0.000000E+00 5.929252E+00 3.825186E+00 5.440633E+00 0.000000E+00 2 3.783572E-02 0.000000E+00 8.753827E-03 1.700110E-01 1.829980E-01 0.000000E+00 3 2.461887E-17 0.000000E+00 5.791102E-03 4.801806E-03 7.499363E-07 0.000000E+00 4 4.802258E-03 0.000000E+00 4.943962E-17 7.500174E-07 6.437303E-03 0.000000E+00 :INFO : Singular value 5.441E+00 Weight 1.000E+00 Projection 3.198E-05 :INFO : Singular value 1.830E-01 Weight 1.000E+00 Projection -9.447E-04 :INFO : Singular value 6.437E-03 Weight 9.965E-01 Projection 1.496E-02 :INFO : Singular value 7.499E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.00/4 = 74.91 % :TRUST: Step 3.65E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 4/8 RESCALE 126.79 RED 0.34 PRED 0.42 NEXT 0.58 :DIRP : |MSR1|= 7.717E-04 |PRATT|= 8.066E-04 ANGLE= 6.6 DEGREES :DIRQ : |MSR1|= 1.050E-03 |PRATT|= 9.574E-04 ANGLE= 3.3 DEGREES :DIRT : |MSR1|= 1.303E-03 |PRATT|= 1.252E-03 ANGLE= 6.2 DEGREES :MIX : MSD1 REGULARIZATION: 3.83E-04 GREED: 0.3000 Newton 1.00 1.041 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493487 DN = 0.524283 TOT = 1.017770 :CTO001: CHARGE SPHERE 1 UP = 13.612497 DN = 11.369734 TOT = 24.982230 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03080 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24276 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10672681E-02 4.879E-07 5.587E-07 :PUP002: 0 -1 -1 3.63124223E-04 4.103E-07 4.018E-07 :PUP003: 1 -1 0 1.79484499E-04 4.014E-08 4.650E-08 :PUP004: 0 0 -2 -1.87416393E-03 1.313E-07 1.189E-07 :PUP005: 0 -2 0 -3.74980422E-03 -4.522E-08 -5.777E-08 :PUP006: 1 -1 -2 -3.46202058E-03 -1.403E-08 -2.912E-08 :PUP007: 1 -2 -1 -6.92524893E-03 -1.274E-07 -1.488E-07 :PUP008: 0 -2 -2 -7.12449629E-04 -1.474E-07 -1.520E-07 :PUP009: 2 -2 0 -3.56232979E-04 4.496E-08 3.729E-08 :PUP010: 0 -1 -3 2.63497729E-04 7.271E-08 6.188E-08 :PUP011: 0 -3 -1 2.63505553E-04 -2.565E-09 -8.959E-09 :PUP012: 1 -3 0 2.63562902E-04 7.567E-08 6.482E-08 :PDN001: 0 0 0 1.98505705E-02 -2.705E-08 -1.208E-08 :PDN002: 0 -1 -1 -3.35734192E-03 1.015E-06 9.618E-07 :PDN003: 1 -1 0 -1.67840817E-03 1.825E-07 1.559E-07 :PDN004: 0 0 -2 -1.64303290E-03 -7.167E-08 -4.226E-08 :PDN005: 0 -2 0 -3.28556757E-03 -3.989E-07 -3.408E-07 :PDN006: 1 -1 -2 -1.50952797E-03 -8.583E-08 -9.356E-08 :PDN007: 1 -2 -1 -3.01963683E-03 -2.885E-07 -3.054E-07 :PDN008: 0 -2 -2 -1.43097670E-04 2.557E-08 1.283E-08 :PDN009: 2 -2 0 -7.15288572E-05 4.338E-08 3.665E-08 :PDN010: 0 -1 -3 -2.40491511E-04 -7.800E-08 -6.403E-08 :PDN011: 0 -3 -1 -2.40457725E-04 -4.544E-08 -3.091E-08 :PDN012: 1 -3 0 -2.40422131E-04 -3.417E-08 -2.015E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577797 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE093: 93. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00888 *10**21 V / m**2 V20 TOT/SRF= 0.00769 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00444 0.00000 0.00000 -0.00444 0.00000 0.00000 0.00000 -0.00444 0.00000 0.00000 -0.00444 0.00000 0.00000 0.00000 0.00888 0.00000 0.00000 0.00888 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491655E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711510E-03 :DEN : DENSITY INTEGRAL = -1069.42388729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 130 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889621 -3.3885151 -3.3885017 -0.0716168 0.3746864 :EIG00006: 0.3746939 0.3786710 0.4693858 0.4694039 2.2955943 :EIG00011: 2.2955964 2.3128567 2.7812078 2.7812138 2.8220199 :EIG00016: 2.9712259 2.9712318 3.3893583 3.3893595 3.4123103 :EIG00021: 4.1924161 5.1679862 5.1679864 5.1797982 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 130 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081728 -3.2076827 -3.2076598 -0.0437705 0.5143989 :EIG00006: 0.5144129 0.5188754 0.6454695 0.6455012 2.3072900 :EIG00011: 2.3072945 2.3228856 2.8192047 2.8192217 2.8881327 :EIG00016: 3.0178791 3.0178962 3.4286126 3.4286150 3.4527296 :EIG00021: 4.2308834 5.2221382 5.2221384 5.2352295 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416011 -3.388556 1.00000000 :BAN00002: 2 -3.408755 -3.388503 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074922 0.310131 1.00000000 :BAN00005: 5 0.201874 0.386245 1.00000000 :BAN00006: 6 0.298725 0.545814 0.99969548 :BAN00007: 7 0.376043 0.546028 0.99913875 :BAN00008: 8 0.415293 0.566683 0.87633990 :BAN00009: 9 0.466419 1.224921 0.23075479 :BAN00010: 10 1.025021 2.300648 0.00000000 :BAN00011: 11 1.158813 2.311187 0.00000000 :BAN00012: 12 1.285268 2.367097 0.00000000 :BAN00013: 13 1.742932 3.318766 0.00000000 :BAN00014: 14 2.005672 3.318766 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405691304 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1985 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008655 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105929 :SUM : SUM OF EIGENVALUES = -8.302590816 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73609 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60565 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238001 -3.207721 1.00000000 :BAN00002: 2 -3.229859 -3.207660 1.00000000 :BAN00003: 3 -3.229463 -3.207476 1.00000000 :BAN00004: 4 -0.047098 0.417284 1.00000000 :BAN00005: 5 0.323964 0.522523 1.00000000 :BAN00006: 6 0.415823 0.705012 0.88190354 :BAN00007: 7 0.516026 0.705252 0.01216754 :BAN00008: 8 0.566117 0.728249 0.00000000 :BAN00009: 9 0.640563 1.262555 0.00000000 :BAN00010: 10 1.112106 2.311279 0.00000000 :BAN00011: 11 1.235952 2.323680 0.00000000 :BAN00012: 12 1.337950 2.389494 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405691304 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.004719 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894071 :SUM : SUM OF EIGENVALUES = -8.510550015 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39675 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067955222 Ry :2S 001: 2S -59.055533029 Ry :2PP001: 2P* -50.845635162 Ry :2P 001: 2P -49.931419809 Ry :3S 001: 3S -5.867711357 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067585081 Ry :2S 001: 2S -58.963697634 Ry :2PP001: 2P* -50.776045484 Ry :2P 001: 2P -49.859986612 Ry :3S 001: 3S -5.681769505 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210843 0.000000 15215.134778 15222.345622 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.023 0.000 -256.029 -303.052 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492871 DN = 0.523616 TOT = 1.016488 :NTO001: CHARGE SPHERE 1 UP = 13.612448 DN = 11.369788 TOT = 24.982236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493487 DN = 0.524283 TOT = 1.017770 :OTO001: CHARGE SPHERE 1 UP = 13.612497 DN = 11.369734 TOT = 24.982230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000768 DN = 0.0000756 TOT = 0.0001524 :DIS : CHARGE DISTANCE ( 0.000077 for atom 1 spin 1) 0.000305 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 6.030E-06 , 1.136E-03 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.234E-02 , 5.507E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 -1.00E+00 5.84E-01 -1.00E+01 1.00E+00 1.04E+00 1.30E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1201E+01 0.5302E+00 0.1309E+01 0.1301E+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : SLambda= 1.0000000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.819097E+00 0.000000E+00 6.378626E+00 3.769007E+00 8.586750E+00 0.000000E+00 2 8.429724E-01 0.000000E+00 8.295721E-01 1.083991E+00 1.923634E+00 0.000000E+00 3 3.612809E-02 0.000000E+00 8.741599E-03 1.459456E-01 1.867349E-01 0.000000E+00 4 -8.195461E-17 0.000000E+00 1.281199E-04 1.056345E-03 5.546537E-07 0.000000E+00 5 2.699851E-04 0.000000E+00 3.099743E-16 5.556888E-07 1.347117E-03 0.000000E+00 :INFO : Singular value 8.588E+00 Weight 1.000E+00 Projection 2.698E-05 :INFO : Singular value 1.925E+00 Weight 1.000E+00 Projection 1.334E-04 :INFO : Singular value 1.866E-01 Weight 1.000E+00 Projection 2.861E-04 :INFO : Singular value 1.347E-03 Weight 9.274E-01 Projection 1.221E-03 :INFO : Singular value 5.547E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.93/5 = 78.55 % :TRUST: Step 4.21E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 5/8 RESCALE 132.47 RED 0.49 PRED 0.58 NEXT 0.92 :DIRP : |MSR1|= 1.015E-04 |PRATT|= 3.924E-04 ANGLE= 35.1 DEGREES :DIRQ : |MSR1|= 1.618E-04 |PRATT|= 4.938E-04 ANGLE= 12.0 DEGREES :DIRT : |MSR1|= 1.910E-04 |PRATT|= 6.307E-04 ANGLE= 23.2 DEGREES :MIX : MSE1 REGULARIZATION: 3.77E-04 GREED: 0.3000 Newton 1.00 0.303 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493487 DN = 0.524281 TOT = 1.017769 :CTO001: CHARGE SPHERE 1 UP = 13.612479 DN = 11.369752 TOT = 24.982231 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03079 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24273 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21193 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10672423E-02 -2.575E-08 1.751E-08 :PUP002: 0 -1 -1 3.63019756E-04 -1.045E-07 -2.739E-07 :PUP003: 1 -1 0 1.79467900E-04 -1.660E-08 -3.064E-09 :PUP004: 0 0 -2 -1.87417761E-03 -1.368E-08 -5.101E-08 :PUP005: 0 -2 0 -3.74977078E-03 3.344E-08 1.009E-07 :PUP006: 1 -1 -2 -3.46200931E-03 1.127E-08 8.072E-09 :PUP007: 1 -2 -1 -6.92519838E-03 5.054E-08 1.246E-07 :PUP008: 0 -2 -2 -7.12416390E-04 3.324E-08 8.140E-08 :PUP009: 2 -2 0 -3.56241131E-04 -8.153E-09 -4.238E-08 :PUP010: 0 -1 -3 2.63504486E-04 6.757E-09 4.152E-09 :PUP011: 0 -3 -1 2.63529938E-04 2.439E-08 6.595E-08 :PUP012: 1 -3 0 2.63569199E-04 6.297E-09 2.450E-09 :PDN001: 0 0 0 1.98505364E-02 -3.408E-08 -2.468E-07 :PDN002: 0 -1 -1 -3.35736453E-03 -2.261E-08 3.801E-08 :PDN003: 1 -1 0 -1.67833062E-03 7.755E-08 3.038E-07 :PDN004: 0 0 -2 -1.64308473E-03 -5.183E-08 -1.249E-07 :PDN005: 0 -2 0 -3.28558744E-03 -1.987E-08 2.491E-08 :PDN006: 1 -1 -2 -1.50952508E-03 2.895E-09 -2.883E-08 :PDN007: 1 -2 -1 -3.01960450E-03 3.232E-08 2.020E-08 :PDN008: 0 -2 -2 -1.43071522E-04 2.615E-08 6.667E-08 :PDN009: 2 -2 0 -7.15352913E-05 -6.434E-09 -3.680E-08 :PDN010: 0 -1 -3 -2.40501655E-04 -1.014E-08 -1.383E-08 :PDN011: 0 -3 -1 -2.40466068E-04 -8.343E-09 -9.740E-11 :PDN012: 1 -3 0 -2.40441968E-04 -1.984E-08 -4.337E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577344 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE094: 94. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :EFG001: EFG = 0.00742 *10**21 V / m**2 V20 TOT/SRF= 0.00643 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00371 0.00000 0.00000 -0.00371 0.00000 0.00000 0.00000 -0.00371 0.00000 0.00000 -0.00371 0.00000 0.00000 0.00000 0.00742 0.00000 0.00000 0.00742 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491677E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711606E-03 :DEN : DENSITY INTEGRAL = -1069.42385922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889621 -3.3885137 -3.3885035 -0.0716176 0.3746875 :EIG00006: 0.3746929 0.3786710 0.4693873 0.4694011 2.2955937 :EIG00011: 2.2955954 2.3128559 2.7812077 2.7812121 2.8220191 :EIG00016: 2.9712258 2.9712300 3.3893579 3.3893587 3.4123097 :EIG00021: 4.1924150 5.1679848 5.1679849 5.1797967 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 125 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081758 -3.2076844 -3.2076645 -0.0437714 0.5143970 :EIG00006: 0.5144089 0.5188725 0.6454690 0.6454969 2.3072894 :EIG00011: 2.3072936 2.3228849 2.8192044 2.8192202 2.8881311 :EIG00016: 3.0178786 3.0178943 3.4286115 3.4286134 3.4527282 :EIG00021: 4.2308819 5.2221362 5.2221362 5.2352273 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416010 -3.388557 1.00000000 :BAN00002: 2 -3.408757 -3.388504 1.00000000 :BAN00003: 3 -3.408447 -3.388300 1.00000000 :BAN00004: 4 -0.074922 0.310132 1.00000000 :BAN00005: 5 0.201872 0.386246 1.00000000 :BAN00006: 6 0.298725 0.545816 0.99969539 :BAN00007: 7 0.376044 0.546029 0.99913856 :BAN00008: 8 0.415293 0.566682 0.87633441 :BAN00009: 9 0.466416 1.224921 0.23075400 :BAN00010: 10 1.025020 2.300647 0.00000000 :BAN00011: 11 1.158813 2.311186 0.00000000 :BAN00012: 12 1.285268 2.367096 0.00000000 :BAN00013: 13 1.742933 3.318765 0.00000000 :BAN00014: 14 2.005671 3.318765 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405685361 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4001 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009092 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105922 :SUM : SUM OF EIGENVALUES = -8.302596517 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60565 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238003 -3.207726 1.00000000 :BAN00002: 2 -3.229863 -3.207665 1.00000000 :BAN00003: 3 -3.229468 -3.207480 1.00000000 :BAN00004: 4 -0.047099 0.417283 1.00000000 :BAN00005: 5 0.323962 0.522521 1.00000000 :BAN00006: 6 0.415820 0.705010 0.88190807 :BAN00007: 7 0.516024 0.705250 0.01216957 :BAN00008: 8 0.566116 0.728245 0.00000000 :BAN00009: 9 0.640559 1.262554 0.00000000 :BAN00010: 10 1.112104 2.311278 0.00000000 :BAN00011: 11 1.235950 2.323679 0.00000000 :BAN00012: 12 1.337949 2.389493 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405685361 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9137 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.004193 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894078 :SUM : SUM OF EIGENVALUES = -8.510561838 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39673 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954243 Ry :2S 001: 2S -59.055533582 Ry :2PP001: 2P* -50.845635627 Ry :2P 001: 2P -49.931420282 Ry :3S 001: 3S -5.867711491 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584103 Ry :2S 001: 2S -58.963699750 Ry :2PP001: 2P* -50.776047130 Ry :2P 001: 2P -49.859988298 Ry :3S 001: 3S -5.681772772 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210841 0.000000 15215.134750 15222.345591 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.021 0.000 -256.025 -303.047 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492872 DN = 0.523616 TOT = 1.016487 :NTO001: CHARGE SPHERE 1 UP = 13.612441 DN = 11.369796 TOT = 24.982237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493487 DN = 0.524281 TOT = 1.017769 :OTO001: CHARGE SPHERE 1 UP = 13.612479 DN = 11.369752 TOT = 24.982231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000612 DN = 0.0000631 TOT = 0.0001243 :DIS : CHARGE DISTANCE ( 0.000063 for atom 1 spin 2) 0.000249 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 4.924E-06 , 9.280E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 7.641E-03 , 3.411E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 -1.00E+00 9.23E-01 -1.00E+01 1.00E+00 3.03E-01 1.91E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1166E+01 0.6649E+00 0.1676E+01 0.1315E+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : SLambda= 0.9310878 Max 0.9310878 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.993228E+00 0.000000E+00 6.700701E+00 3.877544E+00 8.520018E+00 0.000000E+00 2 1.083838E+00 0.000000E+00 9.770669E-01 1.602815E+00 2.608188E+00 0.000000E+00 3 4.485119E-01 0.000000E+00 4.759046E-01 3.875331E-01 8.003053E-01 0.000000E+00 4 3.575604E-02 0.000000E+00 8.256002E-03 1.310507E-01 1.796199E-01 0.000000E+00 5 4.123631E-16 0.000000E+00 9.184911E-05 1.056961E-03 5.466180E-07 0.000000E+00 6 3.161991E-04 0.000000E+00 -8.990180E-17 5.375521E-07 1.339518E-03 0.000000E+00 :INFO : Singular value 8.521E+00 Weight 1.000E+00 Projection 1.351E-05 :INFO : Singular value 2.612E+00 Weight 1.000E+00 Projection 1.143E-04 :INFO : Singular value 7.994E-01 Weight 1.000E+00 Projection 6.130E-04 :INFO : Singular value 1.795E-01 Weight 1.000E+00 Projection 5.459E-04 :INFO : Singular value 1.339E-03 Weight 9.227E-01 Projection -2.722E-03 :INFO : Singular value 5.466E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.92/6 = 82.04 % :TRUST: Step 3.12E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 6/8 RESCALE 133.01 RED 0.70 PRED 0.92 NEXT 0.27 :DIRP : |MSR1|= 3.789E-04 |PRATT|= 3.217E-04 ANGLE= 23.5 DEGREES :DIRQ : |MSR1|= 3.964E-04 |PRATT|= 3.058E-04 ANGLE= 26.7 DEGREES :DIRT : |MSR1|= 5.483E-04 |PRATT|= 4.439E-04 ANGLE= 25.3 DEGREES :MIX : MSE1 REGULARIZATION: 3.88E-04 GREED: 0.3000 Newton 1.00 1.235 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493493 DN = 0.524271 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612410 DN = 11.369826 TOT = 24.982236 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10673930E-02 1.506E-07 4.887E-08 :PUP002: 0 -1 -1 3.62916203E-04 -1.036E-07 -1.627E-07 :PUP003: 1 -1 0 1.79459276E-04 -8.624E-09 -9.964E-09 :PUP004: 0 0 -2 -1.87418200E-03 -4.386E-09 -2.564E-08 :PUP005: 0 -2 0 -3.74971843E-03 5.235E-08 6.117E-08 :PUP006: 1 -1 -2 -3.46200725E-03 2.053E-09 4.842E-09 :PUP007: 1 -2 -1 -6.92514530E-03 5.308E-08 7.488E-08 :PUP008: 0 -2 -2 -7.12395196E-04 2.119E-08 4.493E-08 :PUP009: 2 -2 0 -3.56260459E-04 -1.933E-08 -2.679E-08 :PUP010: 0 -1 -3 2.63520862E-04 1.638E-08 3.121E-09 :PUP011: 0 -3 -1 2.63572093E-04 4.216E-08 4.099E-08 :PUP012: 1 -3 0 2.63585900E-04 1.670E-08 2.849E-09 :PDN001: 0 0 0 1.98503192E-02 -2.172E-07 -2.255E-07 :PDN002: 0 -1 -1 -3.35706085E-03 3.037E-07 1.354E-07 :PDN003: 1 -1 0 -1.67810410E-03 2.265E-07 1.995E-07 :PDN004: 0 0 -2 -1.64315864E-03 -7.391E-08 -6.093E-08 :PDN005: 0 -2 0 -3.28565043E-03 -6.300E-08 8.036E-09 :PDN006: 1 -1 -2 -1.50956586E-03 -4.078E-08 -2.655E-08 :PDN007: 1 -2 -1 -3.01967346E-03 -6.896E-08 -2.002E-08 :PDN008: 0 -2 -2 -1.43033040E-04 3.848E-08 3.370E-08 :PDN009: 2 -2 0 -7.15461899E-05 -1.090E-08 -1.881E-08 :PDN010: 0 -1 -3 -2.40524519E-04 -2.286E-08 -9.126E-09 :PDN011: 0 -3 -1 -2.40473813E-04 -7.745E-09 4.182E-10 :PDN012: 1 -3 0 -2.40470106E-04 -2.814E-08 -2.208E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577343 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE095: 95. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00591 *10**21 V / m**2 V20 TOT/SRF= 0.00511 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00295 0.00000 0.00000 -0.00295 0.00000 0.00000 0.00000 -0.00295 0.00000 0.00000 -0.00295 0.00000 0.00000 0.00000 0.00591 0.00000 0.00000 0.00591 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491709E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711881E-03 :DEN : DENSITY INTEGRAL = -1069.42377887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889587 -3.3885089 -3.3885017 -0.0716197 0.3746915 :EIG00006: 0.3746949 0.3786740 0.4693909 0.4694010 2.2955911 :EIG00011: 2.2955926 2.3128532 2.7812063 2.7812093 2.8220181 :EIG00016: 2.9712246 2.9712273 3.3893566 3.3893569 3.4123081 :EIG00021: 4.1924133 5.1679835 5.1679835 5.1797954 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081857 -3.2076928 -3.2076762 -0.0437723 0.5143895 :EIG00006: 0.5143992 0.5188638 0.6454635 0.6454878 2.3072895 :EIG00011: 2.3072935 2.3228850 2.8192040 2.8192186 2.8881283 :EIG00016: 3.0178774 3.0178917 3.4286092 3.4286106 3.4527257 :EIG00021: 4.2308803 5.2221339 5.2221339 5.2352249 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.416006 -3.388556 1.00000000 :BAN00002: 2 -3.408755 -3.388503 1.00000000 :BAN00003: 3 -3.408445 -3.388298 1.00000000 :BAN00004: 4 -0.074925 0.310134 1.00000000 :BAN00005: 5 0.201873 0.386250 1.00000000 :BAN00006: 6 0.298725 0.545820 0.99969511 :BAN00007: 7 0.376048 0.546034 0.99913789 :BAN00008: 8 0.415296 0.566686 0.87631169 :BAN00009: 9 0.466417 1.224920 0.23075055 :BAN00010: 10 1.025019 2.300644 0.00000000 :BAN00011: 11 1.158812 2.311184 0.00000000 :BAN00012: 12 1.285267 2.367093 0.00000000 :BAN00013: 13 1.742932 3.318762 0.00000000 :BAN00014: 14 2.005670 3.318762 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405693736 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6131 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1876 4.1991 0.0160 1.0626 2.1250 0.0000 0.8829 0.8112 0.8827 1.6222 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4000 0.0001 -3.4006 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2043 0.1805 0.1954 0.3162 4.1984 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.009494 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302592594 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55256 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.73610 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60566 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238012 -3.207737 1.00000000 :BAN00002: 2 -3.229875 -3.207677 1.00000000 :BAN00003: 3 -3.229480 -3.207492 1.00000000 :BAN00004: 4 -0.047100 0.417277 1.00000000 :BAN00005: 5 0.323958 0.522514 1.00000000 :BAN00006: 6 0.415812 0.705001 0.88192696 :BAN00007: 7 0.516016 0.705241 0.01217780 :BAN00008: 8 0.566110 0.728234 0.00000000 :BAN00009: 9 0.640550 1.262553 0.00000000 :BAN00010: 10 1.112099 2.311278 0.00000000 :BAN00011: 11 1.235946 2.323679 0.00000000 :BAN00012: 12 1.337947 2.389492 0.00000000 Energy to separate low and high energystates: -0.09710 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405693736 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3702 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2114 3.2177 1.9265 0.0116 1.0726 2.1451 0.0000 0.2779 0.4572 0.2778 0.9138 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2208 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2264 0.3855 1.9261 0.4304 0.0113 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = -0.003639 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510592507 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39669 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067959542 Ry :2S 001: 2S -59.055534575 Ry :2PP001: 2P* -50.845637590 Ry :2P 001: 2P -49.931422166 Ry :3S 001: 3S -5.867708022 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067589225 Ry :2S 001: 2S -58.963707713 Ry :2PP001: 2P* -50.776054296 Ry :2P 001: 2P -49.859995529 Ry :3S 001: 3S -5.681783123 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.210841 0.000000 15215.134790 15222.345631 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.011 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523613 TOT = 1.016488 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369825 TOT = 24.982236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493493 DN = 0.524271 TOT = 1.017764 :OTO001: CHARGE SPHERE 1 UP = 13.612410 DN = 11.369826 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000064 DN = 0.0000074 TOT = 0.0000138 :DIS : CHARGE DISTANCE ( 0.000007 for atom 1 spin 2) 0.000028 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.475E-06 , 2.780E-04 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.116E-03 , 4.981E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 -1.00E+00 2.70E-01 -1.00E+01 1.00E+00 1.24E+00 5.48E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1298E+01 0.7274E+00 0.1735E+01 0.1447E+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : SLambda= 1.0172314 Max 1.0172314 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.375609E+00 0.000000E+00 8.113301E+00 3.875793E+00 9.299130E+00 0.000000E+00 2 2.452567E+00 0.000000E+00 3.234866E+00 1.956751E+00 4.426442E+00 0.000000E+00 3 6.898522E-01 0.000000E+00 4.361335E-01 1.023932E+00 1.793527E+00 0.000000E+00 4 3.400213E-02 0.000000E+00 8.017105E-03 1.412469E-01 1.780517E-01 0.000000E+00 5 9.650024E-04 0.000000E+00 5.366934E-04 2.134896E-03 3.056946E-03 0.000000E+00 6 3.910735E-16 0.000000E+00 5.188080E-05 1.414599E-04 4.352043E-07 0.000000E+00 7 9.721216E-05 0.000000E+00 -2.569761E-16 4.292104E-07 2.649423E-04 0.000000E+00 :INFO : Singular value 9.300E+00 Weight 1.000E+00 Projection 3.035E-07 :INFO : Singular value 4.427E+00 Weight 1.000E+00 Projection -1.575E-05 :INFO : Singular value 1.795E+00 Weight 1.000E+00 Projection -4.294E-05 :INFO : Singular value 1.779E-01 Weight 1.000E+00 Projection -5.380E-05 :INFO : Singular value 3.063E-03 Weight 9.842E-01 Projection -1.328E-03 :INFO : Singular value 2.644E-04 Weight 3.176E-01 Projection -1.793E-03 :INFO : Singular value 4.352E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.30/7 = 75.74 % :TRUST: Step 4.70E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 7/8 RESCALE 124.50 RED 0.23 PRED 0.27 NEXT 0.46 :DIRP : |MSR1|= 5.643E-05 |PRATT|= 9.023E-05 ANGLE= 16.6 DEGREES :DIRQ : |MSR1|= 2.765E-05 |PRATT|= 4.467E-05 ANGLE= 28.3 DEGREES :DIRT : |MSR1|= 6.284E-05 |PRATT|= 1.007E-04 ANGLE= 19.4 DEGREES :MIX : MSE1 REGULARIZATION: 3.88E-04 GREED: 0.3000 Newton 1.00 0.624 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369827 TOT = 24.982236 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24258 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10673976E-02 4.611E-09 -1.307E-08 :PUP002: 0 -1 -1 3.62836162E-04 -8.004E-08 -1.351E-07 :PUP003: 1 -1 0 1.79418403E-04 -4.087E-08 -6.327E-08 :PUP004: 0 0 -2 -1.87418583E-03 -3.828E-09 -8.763E-09 :PUP005: 0 -2 0 -3.74971712E-03 1.313E-09 5.773E-09 :PUP006: 1 -1 -2 -3.46199693E-03 1.032E-08 1.762E-08 :PUP007: 1 -2 -1 -6.92512479E-03 2.052E-08 3.815E-08 :PUP008: 0 -2 -2 -7.12378045E-04 1.715E-08 3.144E-08 :PUP009: 2 -2 0 -3.56256446E-04 4.013E-09 5.308E-09 :PUP010: 0 -1 -3 2.63525197E-04 4.335E-09 6.057E-09 :PUP011: 0 -3 -1 2.63578854E-04 6.760E-09 1.190E-08 :PUP012: 1 -3 0 2.63590448E-04 4.548E-09 6.224E-09 :PDN001: 0 0 0 1.98502856E-02 -3.366E-08 -5.135E-08 :PDN002: 0 -1 -1 -3.35704794E-03 1.291E-08 -4.824E-09 :PDN003: 1 -1 0 -1.67811251E-03 -8.408E-09 -1.026E-08 :PDN004: 0 0 -2 -1.64315265E-03 5.989E-09 4.938E-09 :PDN005: 0 -2 0 -3.28565952E-03 -9.088E-09 -9.435E-09 :PDN006: 1 -1 -2 -1.50955856E-03 7.301E-09 1.388E-08 :PDN007: 1 -2 -1 -3.01966143E-03 1.203E-08 2.886E-08 :PDN008: 0 -2 -2 -1.43037211E-04 -4.172E-09 -4.228E-09 :PDN009: 2 -2 0 -7.15399794E-05 6.211E-09 8.282E-09 :PDN010: 0 -1 -3 -2.40525647E-04 -1.128E-09 -1.444E-09 :PDN011: 0 -3 -1 -2.40479995E-04 -6.183E-09 -9.816E-09 :PDN012: 1 -3 0 -2.40470485E-04 -3.786E-10 -2.125E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577345 :LABEL1: Calculations in /home/jaro/wdat17/FeMD001/Fe30M001 :LABEL2: on ohre at Thu Nov 16 14:52:48 CET 2017 :LABEL3: using WIEN2k_17.1 (Release 30/6/2017) in /home/jaro/wien2k/src_ver17_01 :LABEL4: using the command: runsp_lapw -p -so -cc 0.000001 -ec 0.0000001 -s lapw1 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE095: 95. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00591 *10**21 V / m**2 V20 TOT/SRF= 0.00511 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00295 0.00000 0.00000 -0.00295 0.00000 0.00000 0.00000 -0.00295 0.00000 0.00000 -0.00295 0.00000 0.00000 0.00000 0.00591 0.00000 0.00000 0.00591 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3491709E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711881E-03 :DEN : DENSITY INTEGRAL = -1069.42377887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44522 -0.44522 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -1.18946 -0.44522 -0.74424 v5,v5c,v5x -1.18946 -0.44522 -0.74424 :VZERX:v0,v0c,v0x -0.78910 0.00000 -0.78910 v5,v5c,v5x -0.78910 0.00000 -0.78910 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 130 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889587 -3.3885089 -3.3885017 -0.0716197 0.3746915 :EIG00006: 0.3746949 0.3786740 0.4693909 0.4694010 2.2955911 :EIG00011: 2.2955926 2.3128532 2.7812063 2.7812093 2.8220181 :EIG00016: 2.9712245 2.9712273 3.3893566 3.3893569 3.4123081 :EIG00021: 4.1924133 5.1679834 5.1679834 5.1797953 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3406 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3406 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 130 APW+lo :E0_0001: E( 0)= 0.3406 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081857 -3.2076928 -3.2076762 -0.0437723 0.5143895 :EIG00006: 0.5143992 0.5188638 0.6454635 0.6454878 2.3072895 :EIG00011: 2.3072935 2.3228850 2.8192040 2.8192186 2.8881282 :EIG00016: 3.0178773 3.0178917 3.4286092 3.4286106 3.4527257 :EIG00021: 4.2308802 5.2221338 5.2221338 5.2352248 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390317 -3.4064815 -3.3508743 -3.2278348 -3.1956938 -3.1704575 -0.0716191 -0.0437717 0.3730209 0.3752548 0.3792638 0.4687091 0.4694399 0.5135021 0.5153021 0.5196905 0.6455517 0.6456876 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047100 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983942 :BAN00012: 12 0.415245 0.546715 0.99915354 :BAN00013: 13 0.459288 0.566714 0.95294554 :BAN00014: 14 0.471455 0.703036 0.80495962 :BAN00015: 15 0.478422 0.706442 0.23107132 :BAN00016: 16 0.517787 0.724355 0.01203056 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407857274 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.1999 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1807 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.008548 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106946 :SUM : SUM OF EIGENVALUES = -8.302578503 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55441 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72463 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60564 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074924 0.309353 1.00000000 :BAN00008: 8 -0.047100 0.337362 1.00000000 :BAN00009: 9 0.298439 0.385140 1.00000000 :BAN00010: 10 0.308457 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543696 0.99983942 :BAN00012: 12 0.415245 0.546715 0.99915354 :BAN00013: 13 0.459288 0.566714 0.95294554 :BAN00014: 14 0.471455 0.703036 0.80495962 :BAN00015: 15 0.478422 0.706442 0.23107132 :BAN00016: 16 0.517787 0.724355 0.01203056 :BAN00017: 17 0.566321 1.219391 0.00000000 :BAN00018: 18 0.641572 1.233213 0.00000000 :BAN00019: 19 1.058516 1.498961 0.00000000 :BAN00020: 20 1.112658 1.499849 0.00000000 :BAN00021: 21 1.200810 1.499463 0.00000000 Energy to separate low and high energystates: -0.12492 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407857274 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9257 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3854 1.9252 0.4302 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009584 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893055 :SUM : SUM OF EIGENVALUES = -8.511765635 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39543 in Band of energy 0.32390 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32390 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067959542 Ry :2S 001: 2S -59.055534575 Ry :2PP001: 2P* -50.845637590 Ry :2P 001: 2P -49.931422166 Ry :3S 001: 3S -5.867708022 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067589225 Ry :2S 001: 2S -58.963707713 Ry :2PP001: 2P* -50.776054296 Ry :2P 001: 2P -49.859995529 Ry :3S 001: 3S -5.681783123 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211177 0.000000 15215.134790 15222.345967 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.339 0.000 -256.010 -302.348 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523447 TOT = 1.016348 :NTO001: CHARGE SPHERE 1 UP = 13.613436 DN = 11.368941 TOT = 24.982377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017764 :OTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369827 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011658 DN = 0.0007884 TOT = 0.0019542 :DIS : CHARGE DISTANCE ( 0.001166 for atom 1 spin 1) 0.003908 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.463E-04 , 2.757E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.978E-01 , 8.829E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 -1.00E+00 4.64E-01 -1.00E+01 1.00E+00 6.24E-01 6.28E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.3761E+00 0.3720E+00 0.1527E+01 0.4122E+00 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : SLambda= 1.5258471 Max 1.5258471 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.023113E+00 0.000000E+00 1.100644E+00 7.953411E+00 1.103673E+01 0.000000E+00 2 1.587178E-02 0.000000E+00 2.763704E-02 3.499214E-02 5.526167E-02 0.000000E+00 3 3.429332E-03 1.301839E-03 2.086436E-03 9.738543E-03 2.504487E-02 0.000000E+00 4 3.429332E-03 -1.301839E-03 1.199358E-03 1.787691E-03 4.552798E-03 0.000000E+00 5 2.652959E-05 0.000000E+00 2.358499E-05 5.782003E-05 8.479232E-05 0.000000E+00 6 1.035271E-05 0.000000E+00 3.799093E-06 1.242870E-05 2.482724E-05 0.000000E+00 7 1.892947E-16 0.000000E+00 3.390844E-10 2.300947E-07 7.730557E-08 0.000000E+00 8 3.684815E-09 0.000000E+00 -1.214724E-16 6.266133E-08 4.400020E-07 0.000000E+00 :INFO : Singular value 1.147E+01 Weight 1.000E+00 Projection -4.154E-03 :INFO : Singular value 5.640E-02 Weight 9.998E-01 Projection 1.488E-03 :INFO : Singular value 2.528E-02 Weight 9.990E-01 Projection -3.815E-03 :INFO : Singular value 4.469E-03 Weight 9.693E-01 Projection -5.417E-03 :INFO : Singular value 8.473E-05 Weight 1.122E-02 Projection 4.937E-05 :INFO : Singular value 2.370E-05 Weight 8.874E-04 Projection -8.062E-06 :INFO : Singular value 4.490E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.560E-08 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.98/8 = 49.75 % :DLIM : Beta Active 8.000E-01 :TRUST: Step 2.06E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 121.33 RED 5.00 PRED 0.46 NEXT 0.20 BETA 0.80 :DIRP : |MSR1|= 2.393E-03 |PRATT|= 8.720E-03 ANGLE= 13.1 DEGREES :DIRQ : |MSR1|= 2.806E-03 |PRATT|= 7.917E-03 ANGLE= 7.0 DEGREES :DIRT : |MSR1|= 3.688E-03 |PRATT|= 1.178E-02 ANGLE= 12.7 DEGREES :MIX : MSE1 REGULARIZATION: 7.95E-04 GREED: 0.2753 Newton 1.00 0.313 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493507 DN = 0.524240 TOT = 1.017747 :CTO001: CHARGE SPHERE 1 UP = 13.612795 DN = 11.369459 TOT = 24.982253 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03073 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24334 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21260 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10685529E-02 1.155E-06 3.288E-06 :PUP002: 0 -1 -1 3.63916230E-04 1.080E-06 4.436E-06 :PUP003: 1 -1 0 1.80113581E-04 6.952E-07 2.486E-06 :PUP004: 0 0 -2 -1.87432411E-03 -1.383E-07 -2.058E-07 :PUP005: 0 -2 0 -3.75001531E-03 -2.982E-07 -8.294E-07 :PUP006: 1 -1 -2 -3.46243847E-03 -4.415E-07 -1.364E-06 :PUP007: 1 -2 -1 -6.92586596E-03 -7.412E-07 -2.360E-06 :PUP008: 0 -2 -2 -7.12790886E-04 -4.128E-07 -1.517E-06 :PUP009: 2 -2 0 -3.56456946E-04 -2.005E-07 -6.292E-07 :PUP010: 0 -1 -3 2.63178875E-04 -3.463E-07 -1.062E-06 :PUP011: 0 -3 -1 2.63254639E-04 -3.242E-07 -1.051E-06 :PUP012: 1 -3 0 2.63242568E-04 -3.479E-07 -1.058E-06 :PDN001: 0 0 0 1.98489916E-02 -1.294E-06 -5.764E-06 :PDN002: 0 -1 -1 -3.35662047E-03 4.275E-07 3.810E-06 :PDN003: 1 -1 0 -1.67823368E-03 -1.212E-07 3.111E-07 :PDN004: 0 0 -2 -1.64217112E-03 9.815E-07 3.119E-06 :PDN005: 0 -2 0 -3.28398032E-03 1.679E-06 4.938E-06 :PDN006: 1 -1 -2 -1.50997455E-03 -4.160E-07 -1.493E-06 :PDN007: 1 -2 -1 -3.02066712E-03 -1.006E-06 -3.740E-06 :PDN008: 0 -2 -2 -1.43471685E-04 -4.345E-07 -1.373E-06 :PDN009: 2 -2 0 -7.17441542E-05 -2.042E-07 -6.114E-07 :PDN010: 0 -1 -3 -2.40131393E-04 3.943E-07 1.156E-06 :PDN011: 0 -3 -1 -2.40027159E-04 4.528E-07 1.403E-06 :PDN012: 1 -3 0 -2.40027917E-04 4.426E-07 1.383E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693248 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE096: 96. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53740E+00 :EFG001: EFG = 0.00744 *10**21 V / m**2 V20 TOT/SRF= 0.00644 0.00003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00372 0.00000 0.00000 -0.00372 0.00000 0.00000 0.00000 -0.00372 0.00000 0.00000 -0.00372 0.00000 0.00000 0.00000 0.00744 0.00000 0.00000 0.00744 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3490674E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2709115E-03 :DEN : DENSITY INTEGRAL = -1069.42434581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44521 -0.44521 :VZERO:v0,v0c,v0x -0.98928 -0.22259 -0.76668 v5,v5c,v5x -0.98928 -0.22259 -0.76668 :VZERY:v0,v0c,v0x -1.18946 -0.44521 -0.74425 v5,v5c,v5x -1.18946 -0.44521 -0.74425 :VZERX:v0,v0c,v0x -0.78911 0.00000 -0.78911 v5,v5c,v5x -0.78911 0.00000 -0.78911 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889605 -3.3885145 -3.3884989 -0.0716300 0.3746769 :EIG00006: 0.3746857 0.3786621 0.4693947 0.4694159 2.2955781 :EIG00011: 2.2955808 2.3128404 2.7811942 2.7812016 2.8220044 :EIG00016: 2.9712118 2.9712190 3.3893433 3.3893446 3.4122951 :EIG00021: 4.1923900 5.1679480 5.1679482 5.1797593 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2081339 -3.2076421 -3.2076230 -0.0437603 0.5144396 :EIG00006: 0.5144503 0.5189146 0.6454944 0.6455226 2.3072976 :EIG00011: 2.3073019 2.3228928 2.8192113 2.8192271 2.8881419 :EIG00016: 3.0178869 3.0179025 3.4286321 3.4286336 3.4527473 :EIG00021: 4.2308846 5.2221300 5.2221300 5.2352205 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390264 -3.4064854 -3.3508716 -3.2277878 -3.1956469 -3.1704044 -0.0716294 -0.0437597 0.3730073 0.3752458 0.3792508 0.4687137 0.4694547 0.5135520 0.5153529 0.5197409 0.6455831 0.6457219 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192669 -3.170234 1.00000000 :BAN00007: 7 -0.074935 0.309340 1.00000000 :BAN00008: 8 -0.047088 0.337349 1.00000000 :BAN00009: 9 0.298429 0.385135 1.00000000 :BAN00010: 10 0.308446 0.437302 1.00000000 :BAN00011: 11 0.377638 0.543682 0.99984071 :BAN00012: 12 0.415251 0.546710 0.99915665 :BAN00013: 13 0.459326 0.566704 0.95298002 :BAN00014: 14 0.471462 0.703092 0.80494300 :BAN00015: 15 0.478459 0.706500 0.23108467 :BAN00016: 16 0.517837 0.724413 0.01199043 :BAN00017: 17 0.566351 1.219380 0.00000000 :BAN00018: 18 0.641606 1.233203 0.00000000 :BAN00019: 19 1.058508 1.498953 0.00000000 :BAN00020: 20 1.112688 1.499838 0.00000000 :BAN00021: 21 1.200799 1.499485 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407885947 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2001 0.0160 1.0626 2.1251 0.0000 0.8825 0.8115 0.8828 1.6231 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1995 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.007462 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107074 :SUM : SUM OF EIGENVALUES = -8.302536094 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55439 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72467 in Band of energy 0.60563 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60563 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192669 -3.170234 1.00000000 :BAN00007: 7 -0.074935 0.309340 1.00000000 :BAN00008: 8 -0.047088 0.337349 1.00000000 :BAN00009: 9 0.298429 0.385135 1.00000000 :BAN00010: 10 0.308446 0.437302 1.00000000 :BAN00011: 11 0.377638 0.543682 0.99984071 :BAN00012: 12 0.415251 0.546710 0.99915665 :BAN00013: 13 0.459326 0.566704 0.95298002 :BAN00014: 14 0.471462 0.703092 0.80494300 :BAN00015: 15 0.478459 0.706500 0.23108467 :BAN00016: 16 0.517837 0.724413 0.01199043 :BAN00017: 17 0.566351 1.219380 0.00000000 :BAN00018: 18 0.641606 1.233203 0.00000000 :BAN00019: 19 1.058508 1.498953 0.00000000 :BAN00020: 20 1.112688 1.499838 0.00000000 :BAN00021: 21 1.200799 1.499485 0.00000000 Energy to separate low and high energystates: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407885947 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3695 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9256 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9131 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2205 0.0005 -3.2175 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2262 0.3855 1.9251 0.4303 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.009268 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892923 :SUM : SUM OF EIGENVALUES = -8.511588683 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32393 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39553 in Band of energy 0.32393 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32393 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067945468 Ry :2S 001: 2S -59.055513174 Ry :2PP001: 2P* -50.845615433 Ry :2P 001: 2P -49.931400081 Ry :3S 001: 3S -5.867708953 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067574488 Ry :2S 001: 2S -58.963659908 Ry :2PP001: 2P* -50.776011927 Ry :2P 001: 2P -49.859952713 Ry :3S 001: 3S -5.681729304 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211222 0.000000 15215.134779 15222.346001 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.356 0.000 -256.089 -302.446 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492907 DN = 0.523459 TOT = 1.016366 :NTO001: CHARGE SPHERE 1 UP = 13.613557 DN = 11.368796 TOT = 24.982354 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493507 DN = 0.524240 TOT = 1.017747 :OTO001: CHARGE SPHERE 1 UP = 13.612795 DN = 11.369459 TOT = 24.982253 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0008655 DN = 0.0005897 TOT = 0.0014552 :DIS : CHARGE DISTANCE ( 0.000866 for atom 1 spin 1) 0.002910 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.089E-04 , 2.052E-02 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.478E-01 , 6.598E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 -1.00E+00 2.00E-01 -1.00E+01 1.00E+00 3.13E-01 3.69E-03 8.00E-01 :NORMS: 1/Froebius, Min, Max, Used 0.5627E+00 0.5001E+00 0.1356E+01 0.5861E+00 :INFO : Number of Memory Steps 9 Skipping 0 :INFO : SLambda= 1.7881291 Max 1.7881291 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.019296E+00 0.000000E+00 2.790895E+00 8.923623E+00 1.081430E+01 0.000000E+00 2 5.534528E-02 0.000000E+00 5.308679E-02 5.449966E-02 7.886332E-02 0.000000E+00 3 1.034454E-02 0.000000E+00 3.857821E-03 1.696011E-02 4.442375E-02 0.000000E+00 4 7.610144E-03 0.000000E+00 2.036136E-03 4.716256E-03 1.597833E-02 0.000000E+00 5 6.463086E-05 0.000000E+00 3.827812E-05 1.255740E-04 1.797390E-04 0.000000E+00 6 1.768212E-05 0.000000E+00 6.246543E-06 5.619503E-05 7.587014E-05 0.000000E+00 7 5.848463E-06 0.000000E+00 1.391140E-06 1.929770E-05 4.270612E-05 0.000000E+00 8 -3.154287E-09 0.000000E+00 5.655867E-10 1.643883E-07 1.619392E-08 0.000000E+00 9 -1.689781E-16 0.000000E+00 -1.062605E-16 1.677499E-08 4.053400E-07 0.000000E+00 :INFO : Singular value 1.383E+01 Weight 1.000E+00 Projection -2.903E-03 :INFO : Singular value 9.017E-02 Weight 9.999E-01 Projection 3.801E-04 :INFO : Singular value 4.819E-02 Weight 9.997E-01 Projection -2.440E-03 :INFO : Singular value 1.243E-02 Weight 9.949E-01 Projection -2.213E-03 :INFO : Singular value 1.718E-04 Weight 3.574E-02 Projection 4.989E-05 :INFO : Singular value 6.826E-05 Weight 5.818E-03 Projection -9.276E-06 :INFO : Singular value 4.050E-05 Weight 2.055E-03 Projection 1.670E-05 :INFO : Singular value 4.058E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.607E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.04/9 = 44.87 % :DLIM : Beta Active 7.200E-01 :TRUST: Step 1.98E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 119.76 RED 0.75 PRED 0.20 NEXT 0.28 BETA 0.72 :DIRP : |MSR1|= 2.092E-03 |PRATT|= 6.404E-03 ANGLE= 12.9 DEGREES :DIRQ : |MSR1|= 2.482E-03 |PRATT|= 5.917E-03 ANGLE= 6.9 DEGREES :DIRT : |MSR1|= 3.246E-03 |PRATT|= 8.720E-03 ANGLE= 12.4 DEGREES :MIX : MSE1 REGULARIZATION: 8.92E-04 GREED: 0.2999 Newton 1.00 0.372 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493519 DN = 0.524213 TOT = 1.017733 :CTO001: CHARGE SPHERE 1 UP = 13.613134 DN = 11.369133 TOT = 24.982267 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03069 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24400 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21331 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10696041E-02 1.051E-06 2.551E-06 :PUP002: 0 -1 -1 3.64877245E-04 9.610E-07 3.303E-06 :PUP003: 1 -1 0 1.80725968E-04 6.124E-07 1.843E-06 :PUP004: 0 0 -2 -1.87444600E-03 -1.219E-07 -1.567E-07 :PUP005: 0 -2 0 -3.75028575E-03 -2.704E-07 -6.369E-07 :PUP006: 1 -1 -2 -3.46283227E-03 -3.938E-07 -1.028E-06 :PUP007: 1 -2 -1 -6.92653159E-03 -6.656E-07 -1.786E-06 :PUP008: 0 -2 -2 -7.13158833E-04 -3.679E-07 -1.136E-06 :PUP009: 2 -2 0 -3.56632779E-04 -1.758E-07 -4.671E-07 :PUP010: 0 -1 -3 2.62874033E-04 -3.048E-07 -7.893E-07 :PUP011: 0 -3 -1 2.62967290E-04 -2.873E-07 -7.838E-07 :PUP012: 1 -3 0 2.62936473E-04 -3.061E-07 -7.862E-07 :PDN001: 0 0 0 1.98478704E-02 -1.121E-06 -4.221E-06 :PDN002: 0 -1 -1 -3.35623292E-03 3.875E-07 2.839E-06 :PDN003: 1 -1 0 -1.67834759E-03 -1.139E-07 2.082E-07 :PDN004: 0 0 -2 -1.64130022E-03 8.709E-07 2.334E-06 :PDN005: 0 -2 0 -3.28250165E-03 1.479E-06 3.674E-06 :PDN006: 1 -1 -2 -1.51034378E-03 -3.692E-07 -1.117E-06 :PDN007: 1 -2 -1 -3.02156407E-03 -8.969E-07 -2.806E-06 :PDN008: 0 -2 -2 -1.43858479E-04 -3.868E-07 -1.030E-06 :PDN009: 2 -2 0 -7.19233935E-05 -1.792E-07 -4.535E-07 :PDN010: 0 -1 -3 -2.39782196E-04 3.492E-07 8.650E-07 :PDN011: 0 -3 -1 -2.39626307E-04 4.009E-07 1.048E-06 :PDN012: 1 -3 0 -2.39634495E-04 3.934E-07 1.037E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693483 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE097: 97. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53739E+00 :EFG001: EFG = 0.00884 *10**21 V / m**2 V20 TOT/SRF= 0.00765 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00442 0.00000 0.00000 -0.00442 0.00000 0.00000 0.00000 -0.00442 0.00000 0.00000 -0.00442 0.00000 0.00000 0.00000 0.00884 0.00000 0.00000 0.00884 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3489760E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2706663E-03 :DEN : DENSITY INTEGRAL = -1069.42486516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22258 -0.22258 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44521 -0.44521 :VZERO:v0,v0c,v0x -0.98928 -0.22258 -0.76669 v5,v5c,v5x -0.98928 -0.22258 -0.76669 :VZERY:v0,v0c,v0x -1.18946 -0.44521 -0.74426 v5,v5c,v5x -1.18946 -0.44521 -0.74426 :VZERX:v0,v0c,v0x -0.78911 0.00000 -0.78911 v5,v5c,v5x -0.78911 0.00000 -0.78911 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 119 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889612 -3.3885185 -3.3884952 -0.0716381 0.3746650 :EIG00006: 0.3746787 0.3786527 0.4693990 0.4694304 2.2955685 :EIG00011: 2.2955723 2.3128312 2.7811867 2.7811980 2.8219973 :EIG00016: 2.9712041 2.9712152 3.3893330 3.3893351 3.4122855 :EIG00021: 4.1923798 5.1679354 5.1679357 5.1797467 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080869 -3.2075962 -3.2075745 -0.0437489 0.5144849 :EIG00006: 0.5144968 0.5189607 0.6455227 0.6455548 2.3073062 :EIG00011: 2.3073109 2.3229012 2.8192200 2.8192371 2.8881587 :EIG00016: 3.0178991 3.0179159 3.4286535 3.4286552 3.4527680 :EIG00021: 4.2308981 5.2221447 5.2221447 5.2352354 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390207 -3.4064880 -3.3508679 -3.2277449 -3.1956046 -3.1703560 -0.0716375 -0.0437483 0.3729964 0.3752389 0.3792404 0.4687187 0.4694693 0.5135972 0.5153991 0.5197865 0.6456119 0.6457535 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192621 -3.170186 1.00000000 :BAN00007: 7 -0.074943 0.309329 1.00000000 :BAN00008: 8 -0.047076 0.337339 1.00000000 :BAN00009: 9 0.298420 0.385132 1.00000000 :BAN00010: 10 0.308437 0.437340 1.00000000 :BAN00011: 11 0.377626 0.543670 0.99984189 :BAN00012: 12 0.415256 0.546707 0.99915953 :BAN00013: 13 0.459362 0.566697 0.95301327 :BAN00014: 14 0.471470 0.703143 0.80493209 :BAN00015: 15 0.478492 0.706554 0.23109779 :BAN00016: 16 0.517882 0.724465 0.01195544 :BAN00017: 17 0.566378 1.219370 0.00000000 :BAN00018: 18 0.641637 1.233196 0.00000000 :BAN00019: 19 1.058502 1.498947 0.00000000 :BAN00020: 20 1.112715 1.499830 0.00000000 :BAN00021: 21 1.200791 1.499506 0.00000000 Energy to separate low and high energystates: -0.12494 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407927714 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8115 0.8828 1.6232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1996 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.006482 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107195 :SUM : SUM OF EIGENVALUES = -8.302486404 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55438 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72471 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60562 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192621 -3.170186 1.00000000 :BAN00007: 7 -0.074943 0.309329 1.00000000 :BAN00008: 8 -0.047076 0.337339 1.00000000 :BAN00009: 9 0.298420 0.385132 1.00000000 :BAN00010: 10 0.308437 0.437340 1.00000000 :BAN00011: 11 0.377626 0.543670 0.99984189 :BAN00012: 12 0.415256 0.546707 0.99915953 :BAN00013: 13 0.459362 0.566697 0.95301327 :BAN00014: 14 0.471470 0.703143 0.80493209 :BAN00015: 15 0.478492 0.706554 0.23109779 :BAN00016: 16 0.517882 0.724465 0.01195544 :BAN00017: 17 0.566378 1.219370 0.00000000 :BAN00018: 18 0.641637 1.233196 0.00000000 :BAN00019: 19 1.058502 1.498947 0.00000000 :BAN00020: 20 1.112715 1.499830 0.00000000 :BAN00021: 21 1.200791 1.499506 0.00000000 Energy to separate low and high energystates: -0.12494 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407927714 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3693 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9254 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9250 0.4303 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.008919 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892803 :SUM : SUM OF EIGENVALUES = -8.511424391 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32395 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39563 in Band of energy 0.32395 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32395 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067934708 Ry :2S 001: 2S -59.055493670 Ry :2PP001: 2P* -50.845595523 Ry :2P 001: 2P -49.931380211 Ry :3S 001: 3S -5.867708699 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067563127 Ry :2S 001: 2S -58.963616925 Ry :2PP001: 2P* -50.775974041 Ry :2P 001: 2P -49.859914406 Ry :3S 001: 3S -5.681680423 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211278 0.000000 15215.134804 15222.346082 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.371 0.000 -256.159 -302.531 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492914 DN = 0.523469 TOT = 1.016383 :NTO001: CHARGE SPHERE 1 UP = 13.613671 DN = 11.368670 TOT = 24.982341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493519 DN = 0.524213 TOT = 1.017733 :OTO001: CHARGE SPHERE 1 UP = 13.613134 DN = 11.369133 TOT = 24.982267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0006076 DN = 0.0004141 TOT = 0.0010217 :DIS : CHARGE DISTANCE ( 0.000608 for atom 1 spin 1) 0.002043 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 7.650E-05 , 1.442E-02 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.038E-01 , 4.632E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 7.46E-01 2.00E-01 1.98E+00 1.79E+00 3.13E-01 3.69E-03 8.00E-01 11 3.00E-01 -1.00E+00 2.80E-01 -1.00E+01 1.00E+00 3.72E-01 3.25E-03 7.20E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9069E+00 0.3969E+00 0.1043E+01 0.9074E+00 :INFO : Number of Memory Steps 10 Skipping 0 :INFO : SLambda= 1.1211657 Max 1.1211657 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 -9.288927E-01 0.000000E+00 8.136801E+00 9.882716E+00 8.647104E+00 0.000000E+00 2 -1.202298E-01 0.000000E+00 7.775964E-02 7.461059E-02 1.248578E-01 0.000000E+00 3 1.284725E-02 7.145133E-03 6.304062E-03 3.250323E-02 5.878699E-02 0.000000E+00 4 1.284725E-02 -7.145133E-03 3.023113E-03 9.747050E-03 2.139782E-02 0.000000E+00 5 4.836770E-05 2.476839E-05 6.041605E-05 2.254536E-04 3.166025E-04 0.000000E+00 6 4.836770E-05 -2.476839E-05 1.025955E-05 1.524452E-04 1.992425E-04 0.000000E+00 7 3.685141E-05 0.000000E+00 5.887306E-06 3.588606E-05 5.149292E-05 0.000000E+00 8 2.842289E-06 0.000000E+00 8.200339E-07 9.372993E-06 6.200822E-06 0.000000E+00 9 -2.529227E-16 0.000000E+00 9.966249E-10 1.675122E-07 4.560971E-09 0.000000E+00 10 1.357101E-08 0.000000E+00 -2.287387E-16 4.564645E-09 5.854627E-07 0.000000E+00 :INFO : Singular value 1.315E+01 Weight 1.000E+00 Projection -1.926E-03 :INFO : Singular value 1.245E-01 Weight 9.999E-01 Projection -5.945E-04 :INFO : Singular value 7.038E-02 Weight 9.998E-01 Projection -1.480E-03 :INFO : Singular value 1.676E-02 Weight 9.965E-01 Projection 1.506E-03 :INFO : Singular value 2.854E-04 Weight 7.697E-02 Projection -3.165E-04 :INFO : Singular value 1.903E-04 Weight 3.574E-02 Projection -1.229E-05 :INFO : Singular value 4.768E-05 Weight 2.322E-03 Projection 1.306E-05 :INFO : Singular value 6.560E-06 Weight 4.406E-05 Projection -3.115E-07 :INFO : Singular value 4.898E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.550E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.11/10 = 41.11 % :DLIM : Beta Active 6.480E-01 :TRUST: Step 2.25E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 10/8 RESCALE 118.73 RED 0.70 PRED 0.28 NEXT 0.35 BETA 0.65 :DIRP : |MSR1|= 9.287E-04 |PRATT|= 4.462E-03 ANGLE= 13.5 DEGREES :DIRQ : |MSR1|= 1.134E-03 |PRATT|= 4.154E-03 ANGLE= 7.1 DEGREES :DIRT : |MSR1|= 1.466E-03 |PRATT|= 6.097E-03 ANGLE= 13.1 DEGREES :MIX : MSE1 REGULARIZATION: 9.88E-04 GREED: 0.3000 Newton 1.00 0.240 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493525 DN = 0.524201 TOT = 1.017726 :CTO001: CHARGE SPHERE 1 UP = 13.613290 DN = 11.368984 TOT = 24.982274 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03068 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24431 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10700565E-02 4.524E-07 1.705E-06 :PUP002: 0 -1 -1 3.65300454E-04 4.232E-07 2.296E-06 :PUP003: 1 -1 0 1.80994667E-04 2.687E-07 1.277E-06 :PUP004: 0 0 -2 -1.87449903E-03 -5.303E-08 -1.014E-07 :PUP005: 0 -2 0 -3.75040613E-03 -1.204E-07 -4.341E-07 :PUP006: 1 -1 -2 -3.46300413E-03 -1.719E-07 -7.019E-07 :PUP007: 1 -2 -1 -6.92682205E-03 -2.905E-07 -1.218E-06 :PUP008: 0 -2 -2 -7.13323612E-04 -1.648E-07 -7.923E-07 :PUP009: 2 -2 0 -3.56710517E-04 -7.774E-08 -3.238E-07 :PUP010: 0 -1 -3 2.62735708E-04 -1.383E-07 -5.543E-07 :PUP011: 0 -3 -1 2.62836005E-04 -1.313E-07 -5.519E-07 :PUP012: 1 -3 0 2.62797605E-04 -1.389E-07 -5.521E-07 :PDN001: 0 0 0 1.98473571E-02 -5.133E-07 -3.025E-06 :PDN002: 0 -1 -1 -3.35607971E-03 1.532E-07 1.981E-06 :PDN003: 1 -1 0 -1.67841264E-03 -6.505E-08 1.373E-07 :PDN004: 0 0 -2 -1.64090157E-03 3.986E-07 1.645E-06 :PDN005: 0 -2 0 -3.28182681E-03 6.748E-07 2.587E-06 :PDN006: 1 -1 -2 -1.51050444E-03 -1.607E-07 -7.706E-07 :PDN007: 1 -2 -1 -3.02195848E-03 -3.944E-07 -1.946E-06 :PDN008: 0 -2 -2 -1.44033515E-04 -1.750E-07 -7.207E-07 :PDN009: 2 -2 0 -7.20035150E-05 -8.012E-08 -3.158E-07 :PDN010: 0 -1 -3 -2.39622858E-04 1.593E-07 6.079E-07 :PDN011: 0 -3 -1 -2.39444026E-04 1.823E-07 7.363E-07 :PDN012: 1 -3 0 -2.39454782E-04 1.797E-07 7.292E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693230 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE098: 98. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53739E+00 :EFG001: EFG = 0.00950 *10**21 V / m**2 V20 TOT/SRF= 0.00823 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00475 0.00000 0.00000 -0.00475 0.00000 0.00000 0.00000 -0.00475 0.00000 0.00000 -0.00475 0.00000 0.00000 0.00000 0.00950 0.00000 0.00000 0.00950 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3489340E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2705538E-03 :DEN : DENSITY INTEGRAL = -1069.42503183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22258 -0.22258 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22258 -0.76670 v5,v5c,v5x -0.98928 -0.22258 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74426 v5,v5c,v5x -1.18947 -0.44520 -0.74426 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 124 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889639 -3.3885226 -3.3884959 -0.0716423 0.3746576 :EIG00006: 0.3746736 0.3786465 0.4693988 0.4694351 2.2955638 :EIG00011: 2.2955682 2.3128266 2.7811826 2.7811958 2.8219932 :EIG00016: 2.9711999 2.9712128 3.3893275 3.3893301 3.4122803 :EIG00021: 4.1923748 5.1679294 5.1679298 5.1797408 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080675 -3.2075773 -3.2075544 -0.0437444 0.5145038 :EIG00006: 0.5145164 0.5189800 0.6455338 0.6455677 2.3073096 :EIG00011: 2.3073145 2.3229046 2.8192233 2.8192410 2.8881655 :EIG00016: 3.0179039 3.0179213 3.4286622 3.4286641 3.4527765 :EIG00021: 4.2309038 5.2221511 5.2221512 5.2352419 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390203 -3.4064916 -3.3508686 -3.2277274 -3.1955875 -3.1703360 -0.0716417 -0.0437438 0.3729895 0.3752338 0.3792337 0.4687189 0.4694739 0.5136162 0.5154185 0.5198056 0.6456232 0.6457662 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192601 -3.170166 1.00000000 :BAN00007: 7 -0.074947 0.309322 1.00000000 :BAN00008: 8 -0.047072 0.337332 1.00000000 :BAN00009: 9 0.298415 0.385129 1.00000000 :BAN00010: 10 0.308432 0.437356 1.00000000 :BAN00011: 11 0.377619 0.543663 0.99984243 :BAN00012: 12 0.415257 0.546703 0.99916085 :BAN00013: 13 0.459376 0.566692 0.95302822 :BAN00014: 14 0.471471 0.703165 0.80492592 :BAN00015: 15 0.478506 0.706576 0.23110339 :BAN00016: 16 0.517901 0.724487 0.01193918 :BAN00017: 17 0.566389 1.219366 0.00000000 :BAN00018: 18 0.641650 1.233192 0.00000000 :BAN00019: 19 1.058498 1.498943 0.00000000 :BAN00020: 20 1.112726 1.499825 0.00000000 :BAN00021: 21 1.200786 1.499514 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407926083 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.006021 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107250 :SUM : SUM OF EIGENVALUES = -8.302479616 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55437 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72472 in Band of energy 0.60561 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60561 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192601 -3.170166 1.00000000 :BAN00007: 7 -0.074947 0.309322 1.00000000 :BAN00008: 8 -0.047072 0.337332 1.00000000 :BAN00009: 9 0.298415 0.385129 1.00000000 :BAN00010: 10 0.308432 0.437356 1.00000000 :BAN00011: 11 0.377619 0.543663 0.99984243 :BAN00012: 12 0.415257 0.546703 0.99916085 :BAN00013: 13 0.459376 0.566692 0.95302822 :BAN00014: 14 0.471471 0.703165 0.80492592 :BAN00015: 15 0.478506 0.706576 0.23110339 :BAN00016: 16 0.517901 0.724487 0.01193918 :BAN00017: 17 0.566389 1.219366 0.00000000 :BAN00018: 18 0.641650 1.233192 0.00000000 :BAN00019: 19 1.058498 1.498943 0.00000000 :BAN00020: 20 1.112726 1.499825 0.00000000 :BAN00021: 21 1.200786 1.499514 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407926083 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3693 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9254 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9129 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9249 0.4303 0.0113 0.4489 :VZZ001: EFG INSIDE SPHERE 1 = 0.008742 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892750 :SUM : SUM OF EIGENVALUES = -8.511360489 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39568 in Band of energy 0.32396 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32396 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067933820 Ry :2S 001: 2S -59.055488772 Ry :2PP001: 2P* -50.845590463 Ry :2P 001: 2P -49.931375167 Ry :3S 001: 3S -5.867711043 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067561981 Ry :2S 001: 2S -58.963601192 Ry :2PP001: 2P* -50.775960693 Ry :2P 001: 2P -49.859900861 Ry :3S 001: 3S -5.681660312 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211294 0.000000 15215.134849 15222.346143 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.379 0.000 -256.192 -302.571 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492916 DN = 0.523473 TOT = 1.016389 :NTO001: CHARGE SPHERE 1 UP = 13.613724 DN = 11.368611 TOT = 24.982335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493525 DN = 0.524201 TOT = 1.017726 :OTO001: CHARGE SPHERE 1 UP = 13.613290 DN = 11.368984 TOT = 24.982274 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0004949 DN = 0.0003296 TOT = 0.0008245 :DIS : CHARGE DISTANCE ( 0.000495 for atom 1 spin 1) 0.001649 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 6.204E-05 , 1.169E-02 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 8.378E-02 , 3.740E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 7.46E-01 2.00E-01 1.98E+00 1.79E+00 3.13E-01 3.69E-03 8.00E-01 11 3.00E-01 7.02E-01 2.80E-01 2.25E+00 1.12E+00 3.72E-01 3.25E-03 7.20E-01 12 3.00E-01 -1.00E+00 3.52E-01 -1.00E+01 1.00E+00 2.40E-01 1.47E-03 6.48E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1193E+01 0.3470E+00 0.1197E+01 0.1197E+01 :INFO : Number of Memory Steps 11 Skipping 0 :INFO : SLambda= 0.8507790 Max 0.8507790 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 -2.233748E+00 0.000000E+00 1.553179E+01 1.084612E+01 8.813098E+00 0.000000E+00 2 -8.190951E-02 0.000000E+00 1.009993E-01 9.414407E-02 1.513894E-01 0.000000E+00 3 1.819372E-02 9.246842E-03 8.417002E-03 4.497386E-02 7.053343E-02 0.000000E+00 4 1.819372E-02 -9.246842E-03 4.281794E-03 1.416484E-02 2.545647E-02 0.000000E+00 5 2.878353E-04 0.000000E+00 8.643283E-05 3.480022E-04 4.099835E-04 0.000000E+00 6 6.844005E-05 0.000000E+00 3.512375E-05 1.192741E-04 1.645158E-04 0.000000E+00 7 4.201342E-05 0.000000E+00 1.338771E-05 1.040371E-04 1.102634E-04 0.000000E+00 8 6.043927E-06 0.000000E+00 2.571904E-06 2.116558E-05 2.483397E-05 0.000000E+00 9 8.213726E-07 0.000000E+00 2.496487E-07 1.191349E-06 1.661232E-06 0.000000E+00 10 -7.463620E-18 0.000000E+00 7.306091E-10 3.150636E-08 3.528484E-09 0.000000E+00 11 4.560370E-09 0.000000E+00 1.791350E-16 3.577875E-09 4.933440E-08 0.000000E+00 :INFO : Singular value 1.392E+01 Weight 1.000E+00 Projection -1.481E-03 :INFO : Singular value 1.475E-01 Weight 9.999E-01 Projection -5.302E-04 :INFO : Singular value 8.829E-02 Weight 9.998E-01 Projection -1.147E-03 :INFO : Singular value 2.088E-02 Weight 9.973E-01 Projection -1.263E-03 :INFO : Singular value 4.018E-04 Weight 1.207E-01 Projection -2.107E-04 :INFO : Singular value 1.624E-04 Weight 2.193E-02 Projection 3.752E-05 :INFO : Singular value 7.966E-05 Weight 5.366E-03 Projection -8.134E-06 :INFO : Singular value 2.463E-05 Weight 5.152E-04 Projection -1.451E-07 :INFO : Singular value 1.589E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.716E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.523E-09 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.15/11 = 37.69 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.93E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 117.92 RED 0.81 PRED 0.35 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 9.364E-04 |PRATT|= 3.594E-03 ANGLE= 13.2 DEGREES :DIRQ : |MSR1|= 1.140E-03 |PRATT|= 3.354E-03 ANGLE= 7.0 DEGREES :DIRT : |MSR1|= 1.476E-03 |PRATT|= 4.916E-03 ANGLE= 12.8 DEGREES :MIX : MSE1 REGULARIZATION: 1.08E-03 GREED: 0.3000 Newton 1.00 0.300 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493530 DN = 0.524189 TOT = 1.017719 :CTO001: CHARGE SPHERE 1 UP = 13.613447 DN = 11.368835 TOT = 24.982281 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03066 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24461 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21395 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10705075E-02 4.509E-07 1.347E-06 :PUP002: 0 -1 -1 3.65732128E-04 4.317E-07 1.873E-06 :PUP003: 1 -1 0 1.81267969E-04 2.733E-07 1.041E-06 :PUP004: 0 0 -2 -1.87455160E-03 -5.257E-08 -7.996E-08 :PUP005: 0 -2 0 -3.75052595E-03 -1.198E-07 -3.464E-07 :PUP006: 1 -1 -2 -3.46317728E-03 -1.732E-07 -5.664E-07 :PUP007: 1 -2 -1 -6.92711417E-03 -2.921E-07 -9.823E-07 :PUP008: 0 -2 -2 -7.13490418E-04 -1.668E-07 -6.410E-07 :PUP009: 2 -2 0 -3.56789253E-04 -7.874E-08 -2.622E-07 :PUP010: 0 -1 -3 2.62595949E-04 -1.398E-07 -4.489E-07 :PUP011: 0 -3 -1 2.62703476E-04 -1.325E-07 -4.468E-07 :PUP012: 1 -3 0 2.62657318E-04 -1.403E-07 -4.471E-07 :PDN001: 0 0 0 1.98468264E-02 -5.308E-07 -2.474E-06 :PDN002: 0 -1 -1 -3.35591199E-03 1.677E-07 1.625E-06 :PDN003: 1 -1 0 -1.67847118E-03 -5.854E-08 1.263E-07 :PDN004: 0 0 -2 -1.64049935E-03 4.022E-07 1.328E-06 :PDN005: 0 -2 0 -3.28114552E-03 6.813E-07 2.091E-06 :PDN006: 1 -1 -2 -1.51066797E-03 -1.635E-07 -6.249E-07 :PDN007: 1 -2 -1 -3.02235988E-03 -4.014E-07 -1.576E-06 :PDN008: 0 -2 -2 -1.44210031E-04 -1.765E-07 -5.822E-07 :PDN009: 2 -2 0 -7.20847100E-05 -8.120E-08 -2.559E-07 :PDN010: 0 -1 -3 -2.39462131E-04 1.607E-07 4.908E-07 :PDN011: 0 -3 -1 -2.39259738E-04 1.843E-07 5.948E-07 :PDN012: 1 -3 0 -2.39273380E-04 1.814E-07 5.886E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693227 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE099: 99. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01016 *10**21 V / m**2 V20 TOT/SRF= 0.00880 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00508 0.00000 0.00000 -0.00508 0.00000 0.00000 0.00000 -0.00508 0.00000 0.00000 -0.00508 0.00000 0.00000 0.00000 0.01016 0.00000 0.00000 0.01016 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488918E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2704409E-03 :DEN : DENSITY INTEGRAL = -1069.42525981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22258 -0.22258 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22258 -0.76670 v5,v5c,v5x -0.98928 -0.22258 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889647 -3.3885248 -3.3884946 -0.0716465 0.3746517 :EIG00006: 0.3746699 0.3786417 0.4694003 0.4694413 2.2955590 :EIG00011: 2.2955639 2.3128220 2.7811788 2.7811938 2.8219897 :EIG00016: 2.9711961 2.9712108 3.3893223 3.3893253 3.4122754 :EIG00021: 4.1923702 5.1679244 5.1679248 5.1797357 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 133 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080463 -3.2075567 -3.2075324 -0.0437397 0.5145242 :EIG00006: 0.5145373 0.5190007 0.6455463 0.6455821 2.3073130 :EIG00011: 2.3073181 2.3229080 2.8192268 2.8192452 2.8881730 :EIG00016: 3.0179092 3.0179272 3.4286715 3.4286735 3.4527856 :EIG00021: 4.2309100 5.2221585 5.2221586 5.2352494 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390181 -3.4064933 -3.3508673 -3.2277080 -3.1955685 -3.1703141 -0.0716459 -0.0437391 0.3729841 0.3752303 0.3792284 0.4687206 0.4694801 0.5136365 0.5154393 0.5198262 0.6456359 0.6457804 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192580 -3.170144 1.00000000 :BAN00007: 7 -0.074951 0.309317 1.00000000 :BAN00008: 8 -0.047067 0.337327 1.00000000 :BAN00009: 9 0.298410 0.385127 1.00000000 :BAN00010: 10 0.308428 0.437372 1.00000000 :BAN00011: 11 0.377613 0.543657 0.99984293 :BAN00012: 12 0.415259 0.546701 0.99916204 :BAN00013: 13 0.459392 0.566688 0.95304114 :BAN00014: 14 0.471474 0.703188 0.80491751 :BAN00015: 15 0.478521 0.706600 0.23110820 :BAN00016: 16 0.517921 0.724511 0.01192269 :BAN00017: 17 0.566401 1.219361 0.00000000 :BAN00018: 18 0.641664 1.233189 0.00000000 :BAN00019: 19 1.058495 1.498939 0.00000000 :BAN00020: 20 1.112738 1.499821 0.00000000 :BAN00021: 21 1.200782 1.499523 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407935511 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.005558 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107299 :SUM : SUM OF EIGENVALUES = -8.302463686 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55437 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72473 in Band of energy 0.60561 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60561 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192580 -3.170144 1.00000000 :BAN00007: 7 -0.074951 0.309317 1.00000000 :BAN00008: 8 -0.047067 0.337327 1.00000000 :BAN00009: 9 0.298410 0.385127 1.00000000 :BAN00010: 10 0.308428 0.437372 1.00000000 :BAN00011: 11 0.377613 0.543657 0.99984293 :BAN00012: 12 0.415259 0.546701 0.99916204 :BAN00013: 13 0.459392 0.566688 0.95304114 :BAN00014: 14 0.471474 0.703188 0.80491751 :BAN00015: 15 0.478521 0.706600 0.23110820 :BAN00016: 16 0.517921 0.724511 0.01192269 :BAN00017: 17 0.566401 1.219361 0.00000000 :BAN00018: 18 0.641664 1.233189 0.00000000 :BAN00019: 19 1.058495 1.498939 0.00000000 :BAN00020: 20 1.112738 1.499821 0.00000000 :BAN00021: 21 1.200782 1.499523 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407935511 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9254 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9249 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008566 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892694 :SUM : SUM OF EIGENVALUES = -8.511288530 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39572 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067929017 Ry :2S 001: 2S -59.055480238 Ry :2PP001: 2P* -50.845581706 Ry :2P 001: 2P -49.931366431 Ry :3S 001: 3S -5.867711382 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067556913 Ry :2S 001: 2S -58.963581844 Ry :2PP001: 2P* -50.775943661 Ry :2P 001: 2P -49.859883637 Ry :3S 001: 3S -5.681638259 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211319 0.000000 15215.134856 15222.346175 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.386 0.000 -256.224 -302.610 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492918 DN = 0.523478 TOT = 1.016396 :NTO001: CHARGE SPHERE 1 UP = 13.613771 DN = 11.368551 TOT = 24.982322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493530 DN = 0.524189 TOT = 1.017719 :OTO001: CHARGE SPHERE 1 UP = 13.613447 DN = 11.368835 TOT = 24.982281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0003695 DN = 0.0002502 TOT = 0.0006197 :DIS : CHARGE DISTANCE ( 0.000370 for atom 1 spin 1) 0.001239 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 4.646E-05 , 8.758E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 6.335E-02 , 2.828E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 1 3.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.50E-02 3.50E-02 1.00E+00 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 7.46E-01 2.00E-01 1.98E+00 1.79E+00 3.13E-01 3.69E-03 8.00E-01 11 3.00E-01 7.02E-01 2.80E-01 2.25E+00 1.12E+00 3.72E-01 3.25E-03 7.20E-01 12 3.00E-01 8.09E-01 3.52E-01 1.93E+00 8.51E-01 2.40E-01 1.47E-03 6.48E-01 13 3.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.00E-01 1.48E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1634E+01 0.3645E+00 0.1648E+01 0.1648E+01 :INFO : Number of Memory Steps 12 Skipping 0 :INFO : SLambda= 0.3865902 Max 0.6147615 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 -5.243086E+00 0.000000E+00 3.186184E+01 1.173822E+01 9.702519E+00 0.000000E+00 2 -6.636245E-02 0.000000E+00 1.420056E-01 1.535753E-01 1.590344E-01 0.000000E+00 3 5.488169E-02 0.000000E+00 1.216742E-02 7.881340E-02 5.679292E-02 0.000000E+00 4 2.324987E-02 0.000000E+00 6.139710E-03 2.725412E-02 5.679291E-02 0.000000E+00 5 5.075337E-04 0.000000E+00 8.869129E-05 1.759590E-03 2.372670E-03 0.000000E+00 6 9.478111E-05 0.000000E+00 5.279066E-05 2.437667E-04 2.700703E-04 0.000000E+00 7 8.891791E-05 0.000000E+00 1.818932E-05 1.148019E-04 9.028506E-05 0.000000E+00 8 5.640238E-06 0.000000E+00 2.551273E-06 1.952718E-05 1.965457E-05 0.000000E+00 9 2.194928E-07 0.000000E+00 3.699756E-07 7.602973E-07 1.175461E-06 0.000000E+00 10 -7.152380E-16 0.000000E+00 8.366661E-09 6.046955E-08 8.148803E-08 0.000000E+00 11 6.989812E-09 7.990562E-09 5.302267E-10 3.078497E-08 1.316918E-09 0.000000E+00 12 6.989812E-09 -7.990562E-09 1.125125E-16 1.318022E-09 3.580726E-08 0.000000E+00 :INFO : Singular value 1.204E+01 Weight 1.000E+00 Projection -1.074E-03 :INFO : Singular value 1.749E-01 Weight 1.000E+00 Projection -1.357E-04 :INFO : Singular value 1.071E-01 Weight 9.999E-01 Projection -5.704E-04 :INFO : Singular value 3.111E-02 Weight 9.986E-01 Projection -6.055E-04 :INFO : Singular value 1.966E-03 Weight 7.372E-01 Projection -6.414E-04 :INFO : Singular value 2.711E-04 Weight 5.065E-02 Projection 3.902E-05 :INFO : Singular value 8.013E-05 Weight 4.638E-03 Projection 1.114E-05 :INFO : Singular value 1.964E-05 Weight 2.799E-04 Projection 2.428E-07 :INFO : Singular value 1.148E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 8.103E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.550E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.316E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.79/12 = 39.93 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.02E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 117.31 RED 0.75 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 6.806E-05 |PRATT|= 2.678E-03 ANGLE= 22.2 DEGREES :DIRQ : |MSR1|= 7.671E-05 |PRATT|= 2.536E-03 ANGLE= 5.9 DEGREES :DIRT : |MSR1|= 1.025E-04 |PRATT|= 3.688E-03 ANGLE= 16.7 DEGREES :MIX : MSE1 REGULARIZATION: 1.17E-03 GREED: 0.3000 Newton 1.00 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493530 DN = 0.524188 TOT = 1.017719 :CTO001: CHARGE SPHERE 1 UP = 13.613457 DN = 11.368825 TOT = 24.982281 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03066 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24463 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10705523E-02 4.485E-08 1.137E-06 :PUP002: 0 -1 -1 3.65765798E-04 3.367E-08 1.418E-06 :PUP003: 1 -1 0 1.81288500E-04 2.053E-08 7.890E-07 :PUP004: 0 0 -2 -1.87455648E-03 -4.881E-09 -6.995E-08 :PUP005: 0 -2 0 -3.75053636E-03 -1.041E-08 -2.808E-07 :PUP006: 1 -1 -2 -3.46319244E-03 -1.517E-08 -4.480E-07 :PUP007: 1 -2 -1 -6.92714041E-03 -2.625E-08 -7.814E-07 :PUP008: 0 -2 -2 -7.13502448E-04 -1.203E-08 -4.885E-07 :PUP009: 2 -2 0 -3.56795197E-04 -5.944E-09 -2.002E-07 :PUP010: 0 -1 -3 2.62586637E-04 -9.312E-09 -3.371E-07 :PUP011: 0 -3 -1 2.62694881E-04 -8.595E-09 -3.353E-07 :PUP012: 1 -3 0 2.62647992E-04 -9.326E-09 -3.357E-07 :PDN001: 0 0 0 1.98467996E-02 -2.680E-08 -1.767E-06 :PDN002: 0 -1 -1 -3.35589480E-03 1.719E-08 1.215E-06 :PDN003: 1 -1 0 -1.67847161E-03 -4.238E-10 8.942E-08 :PDN004: 0 0 -2 -1.64047314E-03 2.622E-08 9.978E-07 :PDN005: 0 -2 0 -3.28110106E-03 4.446E-08 1.569E-06 :PDN006: 1 -1 -2 -1.51068169E-03 -1.372E-08 -4.834E-07 :PDN007: 1 -2 -1 -3.02239288E-03 -3.299E-08 -1.214E-06 :PDN008: 0 -2 -2 -1.44222470E-04 -1.244E-08 -4.426E-07 :PDN009: 2 -2 0 -7.20907803E-05 -6.070E-09 -1.950E-07 :PDN010: 0 -1 -3 -2.39451137E-04 1.099E-08 3.711E-07 :PDN011: 0 -3 -1 -2.39246888E-04 1.285E-08 4.500E-07 :PDN012: 1 -3 0 -2.39260905E-04 1.248E-08 4.451E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693518 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE100:100. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01018 *10**21 V / m**2 V20 TOT/SRF= 0.00881 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00509 0.00000 0.00000 -0.00509 0.00000 0.00000 0.00000 -0.00509 0.00000 0.00000 -0.00509 0.00000 0.00000 0.00000 0.01018 0.00000 0.00000 0.01018 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488890E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2704334E-03 :DEN : DENSITY INTEGRAL = -1069.42533124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22258 -0.22258 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22258 -0.76670 v5,v5c,v5x -0.98928 -0.22258 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889631 -3.3885232 -3.3884928 -0.0716463 0.3746527 :EIG00006: 0.3746710 0.3786428 0.4694019 0.4694433 2.2955590 :EIG00011: 2.2955639 2.3128220 2.7811791 2.7811942 2.8219902 :EIG00016: 2.9711964 2.9712112 3.3893226 3.3893256 3.4122758 :EIG00021: 4.1923704 5.1679245 5.1679250 5.1797359 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 130 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080433 -3.2075537 -3.2075293 -0.0437389 0.5145269 :EIG00006: 0.5145400 0.5190034 0.6455485 0.6455845 2.3073136 :EIG00011: 2.3073187 2.3229086 2.8192276 2.8192460 2.8881742 :EIG00016: 3.0179102 3.0179282 3.4286729 3.4286748 3.4527869 :EIG00021: 4.2309110 5.2221595 5.2221596 5.2352504 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390162 -3.4064917 -3.3508655 -3.2277051 -3.1955656 -3.1703110 -0.0716457 -0.0437383 0.3729851 0.3752314 0.3792295 0.4687223 0.4694821 0.5136392 0.5154420 0.5198288 0.6456382 0.6457827 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192577 -3.170141 1.00000000 :BAN00007: 7 -0.074951 0.309318 1.00000000 :BAN00008: 8 -0.047066 0.337328 1.00000000 :BAN00009: 9 0.298411 0.385129 1.00000000 :BAN00010: 10 0.308429 0.437375 1.00000000 :BAN00011: 11 0.377614 0.543658 0.99984298 :BAN00012: 12 0.415261 0.546703 0.99916217 :BAN00013: 13 0.459395 0.566689 0.95304347 :BAN00014: 14 0.471476 0.703191 0.80491957 :BAN00015: 15 0.478523 0.706603 0.23110944 :BAN00016: 16 0.517924 0.724514 0.01192200 :BAN00017: 17 0.566403 1.219361 0.00000000 :BAN00018: 18 0.641666 1.233189 0.00000000 :BAN00019: 19 1.058496 1.498940 0.00000000 :BAN00020: 20 1.112740 1.499821 0.00000000 :BAN00021: 21 1.200782 1.499525 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407954274 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.005525 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107306 :SUM : SUM OF EIGENVALUES = -8.302449052 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55437 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72474 in Band of energy 0.60561 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60561 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192577 -3.170141 1.00000000 :BAN00007: 7 -0.074951 0.309318 1.00000000 :BAN00008: 8 -0.047066 0.337328 1.00000000 :BAN00009: 9 0.298411 0.385129 1.00000000 :BAN00010: 10 0.308429 0.437375 1.00000000 :BAN00011: 11 0.377614 0.543658 0.99984298 :BAN00012: 12 0.415261 0.546703 0.99916217 :BAN00013: 13 0.459395 0.566689 0.95304347 :BAN00014: 14 0.471476 0.703191 0.80491957 :BAN00015: 15 0.478523 0.706603 0.23110944 :BAN00016: 16 0.517924 0.724514 0.01192200 :BAN00017: 17 0.566403 1.219361 0.00000000 :BAN00018: 18 0.641666 1.233189 0.00000000 :BAN00019: 19 1.058496 1.498940 0.00000000 :BAN00020: 20 1.112740 1.499821 0.00000000 :BAN00021: 21 1.200782 1.499525 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407954274 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9254 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9249 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008556 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892692 :SUM : SUM OF EIGENVALUES = -8.511274686 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39573 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067925091 Ry :2S 001: 2S -59.055476473 Ry :2PP001: 2P* -50.845577853 Ry :2P 001: 2P -49.931362587 Ry :3S 001: 3S -5.867709585 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067552970 Ry :2S 001: 2S -58.963577395 Ry :2PP001: 2P* -50.775939284 Ry :2P 001: 2P -49.859879255 Ry :3S 001: 3S -5.681635072 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211328 0.000000 15215.134825 15222.346153 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.386 0.000 -256.226 -302.612 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492920 DN = 0.523479 TOT = 1.016399 :NTO001: CHARGE SPHERE 1 UP = 13.613776 DN = 11.368548 TOT = 24.982325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493530 DN = 0.524188 TOT = 1.017719 :OTO001: CHARGE SPHERE 1 UP = 13.613457 DN = 11.368825 TOT = 24.982281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0003605 DN = 0.0002472 TOT = 0.0006077 :DIS : CHARGE DISTANCE ( 0.000361 for atom 1 spin 1) 0.001215 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 4.574E-05 , 8.622E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 6.197E-02 , 2.766E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 2 1.50E-01 8.57E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.19E-03 1.00E+00 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 7.46E-01 2.00E-01 1.98E+00 1.79E+00 3.13E-01 3.69E-03 8.00E-01 11 3.00E-01 7.02E-01 2.80E-01 2.25E+00 1.12E+00 3.72E-01 3.25E-03 7.20E-01 12 3.00E-01 8.09E-01 3.52E-01 1.93E+00 8.51E-01 2.40E-01 1.47E-03 6.48E-01 13 3.00E-01 7.52E-01 3.82E-01 2.02E+00 3.87E-01 3.00E-01 1.48E-03 6.18E-01 14 3.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.78E-02 1.03E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1686E+01 0.4199E+00 0.1753E+01 0.1753E+01 :INFO : Number of Memory Steps 12 Skipping 1 :INFO : SLambda= 0.5393991 Max 0.5786680 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 -5.328237E+00 0.000000E+00 3.391869E+01 1.104080E+01 8.091841E+00 0.000000E+00 2 1.258401E-01 0.000000E+00 1.439701E-01 8.390790E-01 9.466888E-01 0.000000E+00 3 -4.981593E-02 0.000000E+00 2.218179E-02 7.742496E-02 6.855949E-02 0.000000E+00 4 4.071175E-02 0.000000E+00 9.382878E-03 2.750706E-02 6.855950E-02 0.000000E+00 5 4.615776E-03 0.000000E+00 1.286753E-03 1.457763E-02 1.537710E-02 0.000000E+00 6 4.400288E-04 0.000000E+00 7.344270E-05 4.039746E-04 4.221982E-04 0.000000E+00 7 5.832459E-05 0.000000E+00 1.690531E-05 1.924915E-04 2.190625E-04 0.000000E+00 8 9.426963E-06 0.000000E+00 1.415839E-05 1.040915E-05 1.029177E-05 0.000000E+00 9 3.547769E-06 0.000000E+00 1.068094E-06 5.667325E-06 8.894876E-06 0.000000E+00 10 3.468382E-08 0.000000E+00 1.075361E-08 1.235429E-07 1.354651E-07 0.000000E+00 11 1.066388E-08 0.000000E+00 3.263371E-09 3.349914E-08 3.957888E-08 0.000000E+00 12 1.357252E-09 0.000000E+00 4.904804E-10 4.658141E-09 4.845898E-09 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.284E+01 Weight 1.000E+00 Projection -1.077E-03 :INFO : Singular value 9.200E-01 Weight 1.000E+00 Projection 2.875E-04 :INFO : Singular value 1.210E-01 Weight 9.999E-01 Projection 6.633E-04 :INFO : Singular value 3.726E-02 Weight 9.991E-01 Projection -6.332E-04 :INFO : Singular value 1.775E-02 Weight 9.961E-01 Projection 3.205E-04 :INFO : Singular value 3.516E-04 Weight 9.205E-02 Projection 5.759E-05 :INFO : Singular value 1.634E-04 Weight 2.142E-02 Projection 1.671E-05 :INFO : Singular value 1.068E-05 Weight 9.361E-05 Projection -8.511E-08 :INFO : Singular value 8.595E-06 Weight 6.060E-05 Projection -5.834E-08 :INFO : Singular value 1.409E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.923E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.418E-09 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.11/12 = 42.57 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.09E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 117.09 RED 0.98 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 7.203E-04 |PRATT|= 2.631E-03 ANGLE= 13.6 DEGREES :DIRQ : |MSR1|= 8.802E-04 |PRATT|= 2.481E-03 ANGLE= 6.9 DEGREES :DIRT : |MSR1|= 1.137E-03 |PRATT|= 3.616E-03 ANGLE= 12.8 DEGREES :MIX : MSE1 REGULARIZATION: 1.10E-03 GREED: 0.2269 Newton 1.00 0.314 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493535 DN = 0.524179 TOT = 1.017714 :CTO001: CHARGE SPHERE 1 UP = 13.613577 DN = 11.368710 TOT = 24.982286 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03064 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24487 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10709170E-02 3.647E-07 1.029E-06 :PUP002: 0 -1 -1 3.66100260E-04 3.345E-07 1.370E-06 :PUP003: 1 -1 0 1.81500723E-04 2.122E-07 7.630E-07 :PUP004: 0 0 -2 -1.87459829E-03 -4.180E-08 -6.091E-08 :PUP005: 0 -2 0 -3.75063109E-03 -9.473E-08 -2.601E-07 :PUP006: 1 -1 -2 -3.46332898E-03 -1.365E-07 -4.204E-07 :PUP007: 1 -2 -1 -6.92737109E-03 -2.307E-07 -7.291E-07 :PUP008: 0 -2 -2 -7.13632185E-04 -1.297E-07 -4.741E-07 :PUP009: 2 -2 0 -3.56856487E-04 -6.129E-08 -1.936E-07 :PUP010: 0 -1 -3 2.62478831E-04 -1.078E-07 -3.312E-07 :PUP011: 0 -3 -1 2.62592747E-04 -1.021E-07 -3.298E-07 :PUP012: 1 -3 0 2.62539756E-04 -1.082E-07 -3.299E-07 :PDN001: 0 0 0 1.98464011E-02 -3.985E-07 -1.804E-06 :PDN002: 0 -1 -1 -3.35576558E-03 1.292E-07 1.183E-06 :PDN003: 1 -1 0 -1.67851567E-03 -4.406E-08 8.373E-08 :PDN004: 0 0 -2 -1.64016343E-03 3.097E-07 9.825E-07 :PDN005: 0 -2 0 -3.28057547E-03 5.256E-07 1.547E-06 :PDN006: 1 -1 -2 -1.51081005E-03 -1.284E-07 -4.621E-07 :PDN007: 1 -2 -1 -3.02270689E-03 -3.140E-07 -1.165E-06 :PDN008: 0 -2 -2 -1.44358929E-04 -1.365E-07 -4.306E-07 :PDN009: 2 -2 0 -7.21540316E-05 -6.325E-08 -1.892E-07 :PDN010: 0 -1 -3 -2.39326876E-04 1.243E-07 3.634E-07 :PDN011: 0 -3 -1 -2.39104143E-04 1.427E-07 4.404E-07 :PDN012: 1 -3 0 -2.39120749E-04 1.402E-07 4.358E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693239 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE101:101. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01066 *10**21 V / m**2 V20 TOT/SRF= 0.00923 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00533 0.00000 0.00000 -0.00533 0.00000 0.00000 0.00000 -0.00533 0.00000 0.00000 -0.00533 0.00000 0.00000 0.00000 0.01066 0.00000 0.00000 0.01066 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488563E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2703461E-03 :DEN : DENSITY INTEGRAL = -1069.42549179 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76670 v5,v5c,v5x -0.98928 -0.22257 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 123 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889642 -3.3885253 -3.3884922 -0.0716493 0.3746479 :EIG00006: 0.3746679 0.3786388 0.4694027 0.4694478 2.2955556 :EIG00011: 2.2955609 2.3128186 2.7811763 2.7811928 2.8219876 :EIG00016: 2.9711935 2.9712098 3.3893187 3.3893220 3.4122721 :EIG00021: 4.1923670 5.1679206 5.1679212 5.1797320 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080274 -3.2075382 -3.2075129 -0.0437351 0.5145423 :EIG00006: 0.5145559 0.5190191 0.6455579 0.6455952 2.3073166 :EIG00011: 2.3073218 2.3229115 2.8192305 2.8192494 2.8881800 :EIG00016: 3.0179143 3.0179328 3.4286802 3.4286822 3.4527939 :EIG00021: 4.2309159 5.2221652 5.2221654 5.2352562 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390149 -3.4064934 -3.3508650 -3.2276906 -3.1955514 -3.1702946 -0.0716487 -0.0437345 0.3729806 0.3752284 0.3792252 0.4687234 0.4694866 0.5136546 0.5154578 0.5198444 0.6456477 0.6457933 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192560 -3.170125 1.00000000 :BAN00007: 7 -0.074954 0.309313 1.00000000 :BAN00008: 8 -0.047062 0.337324 1.00000000 :BAN00009: 9 0.298408 0.385127 1.00000000 :BAN00010: 10 0.308425 0.437387 1.00000000 :BAN00011: 11 0.377609 0.543653 0.99984343 :BAN00012: 12 0.415262 0.546701 0.99916330 :BAN00013: 13 0.459407 0.566686 0.95305724 :BAN00014: 14 0.471478 0.703208 0.80491823 :BAN00015: 15 0.478535 0.706621 0.23111499 :BAN00016: 16 0.517939 0.724532 0.01190999 :BAN00017: 17 0.566413 1.219358 0.00000000 :BAN00018: 18 0.641676 1.233186 0.00000000 :BAN00019: 19 1.058493 1.498937 0.00000000 :BAN00020: 20 1.112749 1.499818 0.00000000 :BAN00021: 21 1.200779 1.499532 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407966609 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.005173 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107353 :SUM : SUM OF EIGENVALUES = -8.302433972 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55436 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72475 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192560 -3.170125 1.00000000 :BAN00007: 7 -0.074954 0.309313 1.00000000 :BAN00008: 8 -0.047062 0.337324 1.00000000 :BAN00009: 9 0.298408 0.385127 1.00000000 :BAN00010: 10 0.308425 0.437387 1.00000000 :BAN00011: 11 0.377609 0.543653 0.99984343 :BAN00012: 12 0.415262 0.546701 0.99916330 :BAN00013: 13 0.459407 0.566686 0.95305724 :BAN00014: 14 0.471478 0.703208 0.80491823 :BAN00015: 15 0.478535 0.706621 0.23111499 :BAN00016: 16 0.517939 0.724532 0.01190999 :BAN00017: 17 0.566413 1.219358 0.00000000 :BAN00018: 18 0.641676 1.233186 0.00000000 :BAN00019: 19 1.058493 1.498937 0.00000000 :BAN00020: 20 1.112749 1.499818 0.00000000 :BAN00021: 21 1.200779 1.499532 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407966609 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9249 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008421 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892655 :SUM : SUM OF EIGENVALUES = -8.511219598 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39576 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067922541 Ry :2S 001: 2S -59.055470853 Ry :2PP001: 2P* -50.845572094 Ry :2P 001: 2P -49.931356842 Ry :3S 001: 3S -5.867710290 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067550213 Ry :2S 001: 2S -58.963563476 Ry :2PP001: 2P* -50.775927175 Ry :2P 001: 2P -49.859866997 Ry :3S 001: 3S -5.681618582 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211346 0.000000 15215.134844 15222.346190 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.391 0.000 -256.251 -302.642 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492922 DN = 0.523483 TOT = 1.016404 :NTO001: CHARGE SPHERE 1 UP = 13.613822 DN = 11.368505 TOT = 24.982327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493535 DN = 0.524179 TOT = 1.017714 :OTO001: CHARGE SPHERE 1 UP = 13.613577 DN = 11.368710 TOT = 24.982286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002771 DN = 0.0001827 TOT = 0.0004598 :DIS : CHARGE DISTANCE ( 0.000277 for atom 1 spin 1) 0.000920 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.528E-05 , 6.650E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 4.653E-02 , 2.077E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 3 2.00E-01 7.37E-01 1.00E+00 1.66E+00 6.18E-01 2.00E-01 1.94E-03 1.00E+00 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 7.46E-01 2.00E-01 1.98E+00 1.79E+00 3.13E-01 3.69E-03 8.00E-01 11 3.00E-01 7.02E-01 2.80E-01 2.25E+00 1.12E+00 3.72E-01 3.25E-03 7.20E-01 12 3.00E-01 8.09E-01 3.52E-01 1.93E+00 8.51E-01 2.40E-01 1.47E-03 6.48E-01 13 3.00E-01 7.52E-01 3.82E-01 2.02E+00 3.87E-01 3.00E-01 1.48E-03 6.18E-01 14 3.00E-01 9.82E-01 3.82E-01 1.09E+00 5.39E-01 2.78E-02 1.03E-04 6.18E-01 15 2.27E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.14E-01 1.14E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.2356E+01 0.5002E+00 0.2401E+01 0.2401E+01 :INFO : Number of Memory Steps 12 Skipping 2 :INFO : SLambda= 0.3107040 Max 0.4250011 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 -7.992503E+00 0.000000E+00 6.635917E+01 1.151526E+01 8.937225E+00 0.000000E+00 2 3.123045E-02 2.542598E-02 2.054845E-01 3.473441E-01 4.129708E-01 0.000000E+00 3 3.123045E-02 -2.542598E-02 2.035487E-02 9.437827E-02 1.293973E-01 0.000000E+00 4 -2.620099E-02 0.000000E+00 6.619140E-03 3.708959E-02 4.322027E-02 0.000000E+00 5 7.100571E-04 8.179502E-04 1.468490E-04 5.106614E-03 4.846183E-03 0.000000E+00 6 7.100571E-04 -8.179502E-04 4.097428E-05 5.569725E-04 5.104695E-04 0.000000E+00 7 6.886711E-05 0.000000E+00 2.315205E-05 2.586789E-04 2.535061E-04 0.000000E+00 8 8.433194E-06 0.000000E+00 1.247733E-05 4.158837E-06 4.932783E-06 0.000000E+00 9 3.701517E-08 3.822724E-08 6.156330E-08 4.569993E-07 3.960845E-07 0.000000E+00 10 3.701517E-08 -3.822724E-08 7.159032E-09 6.324448E-08 6.643487E-08 0.000000E+00 11 2.186920E-08 0.000000E+00 4.268123E-09 5.755860E-08 1.278181E-08 9.999508E-11 12 1.400668E-09 0.000000E+00 8.744186E-10 2.289670E-09 1.278181E-08 -9.999508E-11 :INFO : Singular value 1.211E+01 Weight 1.000E+00 Projection -7.884E-04 :INFO : Singular value 3.683E-01 Weight 1.000E+00 Projection -5.799E-04 :INFO : Singular value 1.382E-01 Weight 9.999E-01 Projection 7.408E-04 :INFO : Singular value 4.132E-02 Weight 9.992E-01 Projection 1.095E-03 :INFO : Singular value 5.122E-03 Weight 9.519E-01 Projection 8.538E-04 :INFO : Singular value 4.698E-04 Weight 1.427E-01 Projection 1.480E-04 :INFO : Singular value 2.157E-04 Weight 3.389E-02 Projection -3.879E-05 :INFO : Singular value 4.962E-06 Weight 1.857E-05 Projection -5.243E-08 :INFO : Singular value 4.212E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.889E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.806E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.790E-09 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.13/12 = 42.73 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.56E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 116.47 RED 0.76 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 6.983E-04 |PRATT|= 2.019E-03 ANGLE= 161.1 DEGREES :DIRQ : |MSR1|= 8.526E-04 |PRATT|= 1.863E-03 ANGLE= 173.1 DEGREES :DIRT : |MSR1|= 1.102E-03 |PRATT|= 2.747E-03 ANGLE= 164.0 DEGREES :MIX : MSE1 REGULARIZATION: 1.15E-03 GREED: 0.2763 Newton 1.00 0.401 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493530 DN = 0.524188 TOT = 1.017719 :CTO001: CHARGE SPHERE 1 UP = 13.613460 DN = 11.368822 TOT = 24.982281 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03066 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24464 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10705602E-02 -3.568E-07 6.092E-07 :PUP002: 0 -1 -1 3.65774236E-04 -3.260E-07 1.027E-06 :PUP003: 1 -1 0 1.81292563E-04 -2.082E-07 5.717E-07 :PUP004: 0 0 -2 -1.87455666E-03 4.162E-08 -3.282E-08 :PUP005: 0 -2 0 -3.75053888E-03 9.221E-08 -1.694E-07 :PUP006: 1 -1 -2 -3.46319501E-03 1.340E-07 -2.894E-07 :PUP007: 1 -2 -1 -6.92714492E-03 2.262E-07 -4.958E-07 :PUP008: 0 -2 -2 -7.13506591E-04 1.256E-07 -3.509E-07 :PUP009: 2 -2 0 -3.56796405E-04 6.008E-08 -1.429E-07 :PUP010: 0 -1 -3 2.62583443E-04 1.046E-07 -2.521E-07 :PUP011: 0 -3 -1 2.62691341E-04 9.859E-08 -2.511E-07 :PUP012: 1 -3 0 2.62644802E-04 1.050E-07 -2.512E-07 :PDN001: 0 0 0 1.98467903E-02 3.892E-07 -1.500E-06 :PDN002: 0 -1 -1 -3.35589721E-03 -1.316E-07 9.124E-07 :PDN003: 1 -1 0 -1.67847545E-03 4.022E-08 7.615E-08 :PDN004: 0 0 -2 -1.64046294E-03 -2.995E-07 7.457E-07 :PDN005: 0 -2 0 -3.28108370E-03 -5.082E-07 1.179E-06 :PDN006: 1 -1 -2 -1.51068417E-03 1.259E-07 -3.339E-07 :PDN007: 1 -2 -1 -3.02240073E-03 3.062E-07 -8.480E-07 :PDN008: 0 -2 -2 -1.44226169E-04 1.328E-07 -3.202E-07 :PDN009: 2 -2 0 -7.20927234E-05 6.131E-08 -1.404E-07 :PDN010: 0 -1 -3 -2.39446734E-04 -1.199E-07 2.728E-07 :PDN011: 0 -3 -1 -2.39241572E-04 -1.374E-07 3.303E-07 :PDN012: 1 -3 0 -2.39255796E-04 -1.350E-07 3.270E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14692826 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE102:102. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01017 *10**21 V / m**2 V20 TOT/SRF= 0.00881 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00509 0.00000 0.00000 -0.00509 0.00000 0.00000 0.00000 -0.00509 0.00000 0.00000 -0.00509 0.00000 0.00000 0.00000 0.01017 0.00000 0.00000 0.01017 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488877E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2704303E-03 :DEN : DENSITY INTEGRAL = -1069.42532270 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22258 -0.22258 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22258 -0.76670 v5,v5c,v5x -0.98928 -0.22258 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 124 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889635 -3.3885237 -3.3884931 -0.0716464 0.3746522 :EIG00006: 0.3746706 0.3786424 0.4694016 0.4694431 2.2955589 :EIG00011: 2.2955638 2.3128219 2.7811789 2.7811941 2.8219899 :EIG00016: 2.9711962 2.9712111 3.3893224 3.3893254 3.4122756 :EIG00021: 4.1923701 5.1679240 5.1679245 5.1797354 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 130 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080432 -3.2075537 -3.2075293 -0.0437389 0.5145270 :EIG00006: 0.5145402 0.5190035 0.6455484 0.6455844 2.3073137 :EIG00011: 2.3073188 2.3229086 2.8192275 2.8192460 2.8881741 :EIG00016: 3.0179101 3.0179282 3.4286730 3.4286749 3.4527869 :EIG00021: 4.2309108 5.2221592 5.2221593 5.2352501 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390165 -3.4064922 -3.3508659 -3.2277051 -3.1955657 -3.1703109 -0.0716458 -0.0437383 0.3729846 0.3752310 0.3792290 0.4687220 0.4694819 0.5136393 0.5154422 0.5198290 0.6456381 0.6457827 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192576 -3.170141 1.00000000 :BAN00007: 7 -0.074951 0.309317 1.00000000 :BAN00008: 8 -0.047066 0.337328 1.00000000 :BAN00009: 9 0.298411 0.385128 1.00000000 :BAN00010: 10 0.308428 0.437375 1.00000000 :BAN00011: 11 0.377614 0.543658 0.99984299 :BAN00012: 12 0.415261 0.546702 0.99916220 :BAN00013: 13 0.459395 0.566689 0.95304367 :BAN00014: 14 0.471476 0.703191 0.80491911 :BAN00015: 15 0.478523 0.706603 0.23110943 :BAN00016: 16 0.517924 0.724514 0.01192160 :BAN00017: 17 0.566403 1.219361 0.00000000 :BAN00018: 18 0.641666 1.233189 0.00000000 :BAN00019: 19 1.058495 1.498940 0.00000000 :BAN00020: 20 1.112740 1.499821 0.00000000 :BAN00021: 21 1.200782 1.499525 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407950680 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.005512 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107307 :SUM : SUM OF EIGENVALUES = -8.302451518 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55437 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72474 in Band of energy 0.60561 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60561 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192576 -3.170141 1.00000000 :BAN00007: 7 -0.074951 0.309317 1.00000000 :BAN00008: 8 -0.047066 0.337328 1.00000000 :BAN00009: 9 0.298411 0.385128 1.00000000 :BAN00010: 10 0.308428 0.437375 1.00000000 :BAN00011: 11 0.377614 0.543658 0.99984299 :BAN00012: 12 0.415261 0.546702 0.99916220 :BAN00013: 13 0.459395 0.566689 0.95304367 :BAN00014: 14 0.471476 0.703191 0.80491911 :BAN00015: 15 0.478523 0.706603 0.23110943 :BAN00016: 16 0.517924 0.724514 0.01192160 :BAN00017: 17 0.566403 1.219361 0.00000000 :BAN00018: 18 0.641666 1.233189 0.00000000 :BAN00019: 19 1.058495 1.498940 0.00000000 :BAN00020: 20 1.112740 1.499821 0.00000000 :BAN00021: 21 1.200782 1.499525 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407950680 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9254 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9249 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008543 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892692 :SUM : SUM OF EIGENVALUES = -8.511275278 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39573 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067925827 Ry :2S 001: 2S -59.055477054 Ry :2PP001: 2P* -50.845578442 Ry :2P 001: 2P -49.931363175 Ry :3S 001: 3S -5.867710036 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067553705 Ry :2S 001: 2S -58.963577747 Ry :2PP001: 2P* -50.775939700 Ry :2P 001: 2P -49.859879667 Ry :3S 001: 3S -5.681635047 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211326 0.000000 15215.134833 15222.346159 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.386 0.000 -256.227 -302.613 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492919 DN = 0.523479 TOT = 1.016399 :NTO001: CHARGE SPHERE 1 UP = 13.613778 DN = 11.368547 TOT = 24.982325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493530 DN = 0.524188 TOT = 1.017719 :OTO001: CHARGE SPHERE 1 UP = 13.613460 DN = 11.368822 TOT = 24.982281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0003592 DN = 0.0002448 TOT = 0.0006040 :DIS : CHARGE DISTANCE ( 0.000359 for atom 1 spin 1) 0.001208 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 4.545E-05 , 8.567E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 6.149E-02 , 2.745E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 4 2.51E-01 4.83E-01 8.99E-01 3.09E+00 7.46E-01 6.55E-01 4.69E-03 1.00E+00 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 7.46E-01 2.00E-01 1.98E+00 1.79E+00 3.13E-01 3.69E-03 8.00E-01 11 3.00E-01 7.02E-01 2.80E-01 2.25E+00 1.12E+00 3.72E-01 3.25E-03 7.20E-01 12 3.00E-01 8.09E-01 3.52E-01 1.93E+00 8.51E-01 2.40E-01 1.47E-03 6.48E-01 13 3.00E-01 7.52E-01 3.82E-01 2.02E+00 3.87E-01 3.00E-01 1.48E-03 6.18E-01 14 3.00E-01 9.82E-01 3.82E-01 1.09E+00 5.39E-01 2.78E-02 1.03E-04 6.18E-01 15 2.27E-01 7.62E-01 3.82E-01 1.56E+00 3.11E-01 3.14E-01 1.14E-03 6.18E-01 16 2.76E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 4.01E-01 1.10E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1779E+01 0.4305E+00 0.1844E+01 0.1844E+01 :INFO : Number of Memory Steps 12 Skipping 3 :INFO : SLambda= 0.5426372 Max 0.5510722 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 -2.932343E+00 0.000000E+00 3.775050E+01 1.110029E+01 9.359430E+00 0.000000E+00 2 -1.311824E-01 0.000000E+00 1.886378E-01 7.403686E-01 8.456344E-01 0.000000E+00 3 9.014005E-02 0.000000E+00 3.773387E-02 7.615604E-02 9.193109E-02 0.000000E+00 4 4.618038E-02 0.000000E+00 1.331269E-02 6.516879E-02 6.248494E-02 0.000000E+00 5 2.151300E-02 0.000000E+00 4.802376E-03 1.674852E-02 6.248495E-02 0.000000E+00 6 4.304356E-04 0.000000E+00 7.128688E-05 6.927716E-04 1.138185E-03 0.000000E+00 7 1.255259E-04 0.000000E+00 3.855495E-05 3.840887E-04 2.902944E-04 0.000000E+00 8 5.612344E-05 0.000000E+00 1.205473E-05 1.869816E-04 2.015326E-04 0.000000E+00 9 1.140369E-07 0.000000E+00 1.117794E-07 2.450582E-07 3.449771E-07 0.000000E+00 10 3.146179E-08 0.000000E+00 1.569956E-08 8.614135E-08 8.323852E-08 0.000000E+00 11 2.841284E-09 0.000000E+00 9.722099E-10 1.234999E-08 3.119978E-08 0.000000E+00 12 -9.788001E-10 0.000000E+00 5.769200E-11 6.199964E-09 5.403178E-09 0.000000E+00 :INFO : Singular value 1.437E+01 Weight 1.000E+00 Projection -1.064E-03 :INFO : Singular value 8.291E-01 Weight 1.000E+00 Projection -1.529E-04 :INFO : Singular value 1.172E-01 Weight 9.999E-01 Projection -6.700E-04 :INFO : Singular value 9.280E-02 Weight 9.999E-01 Projection 6.621E-04 :INFO : Singular value 2.753E-02 Weight 9.984E-01 Projection 4.854E-04 :INFO : Singular value 1.619E-03 Weight 6.802E-01 Projection 1.007E-04 :INFO : Singular value 3.079E-04 Weight 7.143E-02 Projection -3.333E-05 :INFO : Singular value 1.247E-04 Weight 1.247E-02 Projection 8.899E-06 :INFO : Singular value 5.588E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.003E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.062E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.572E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.76/12 = 48.02 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.56E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 116.14 RED 1.30 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 8.791E-04 |PRATT|= 2.593E-03 ANGLE= 12.7 DEGREES :DIRQ : |MSR1|= 1.082E-03 |PRATT|= 2.461E-03 ANGLE= 6.9 DEGREES :DIRT : |MSR1|= 1.394E-03 |PRATT|= 3.575E-03 ANGLE= 12.4 DEGREES :MIX : MSE1 REGULARIZATION: 1.11E-03 GREED: 0.2600 Newton 1.00 0.390 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493535 DN = 0.524176 TOT = 1.017712 :CTO001: CHARGE SPHERE 1 UP = 13.613608 DN = 11.368680 TOT = 24.982288 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03064 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24493 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10709982E-02 4.379E-07 1.028E-06 :PUP002: 0 -1 -1 3.66185707E-04 4.115E-07 1.365E-06 :PUP003: 1 -1 0 1.81554120E-04 2.616E-07 7.615E-07 :PUP004: 0 0 -2 -1.87460760E-03 -5.094E-08 -6.206E-08 :PUP005: 0 -2 0 -3.75065366E-03 -1.148E-07 -2.593E-07 :PUP006: 1 -1 -2 -3.46336156E-03 -1.665E-07 -4.204E-07 :PUP007: 1 -2 -1 -6.92742578E-03 -2.809E-07 -7.291E-07 :PUP008: 0 -2 -2 -7.13665487E-04 -1.589E-07 -4.707E-07 :PUP009: 2 -2 0 -3.56871803E-04 -7.540E-08 -1.931E-07 :PUP010: 0 -1 -3 2.62450677E-04 -1.328E-07 -3.288E-07 :PUP011: 0 -3 -1 2.62565765E-04 -1.256E-07 -3.268E-07 :PUP012: 1 -3 0 2.62511508E-04 -1.333E-07 -3.276E-07 :PDN001: 0 0 0 1.98462898E-02 -5.005E-07 -1.789E-06 :PDN002: 0 -1 -1 -3.35573464E-03 1.626E-07 1.183E-06 :PDN003: 1 -1 0 -1.67852842E-03 -5.297E-08 8.773E-08 :PDN004: 0 0 -2 -1.64008190E-03 3.810E-07 9.734E-07 :PDN005: 0 -2 0 -3.28043726E-03 6.464E-07 1.533E-06 :PDN006: 1 -1 -2 -1.51084142E-03 -1.573E-07 -4.612E-07 :PDN007: 1 -2 -1 -3.02278510E-03 -3.844E-07 -1.160E-06 :PDN008: 0 -2 -2 -1.44393966E-04 -1.678E-07 -4.279E-07 :PDN009: 2 -2 0 -7.21702083E-05 -7.748E-08 -1.881E-07 :PDN010: 0 -1 -3 -2.39294303E-04 1.524E-07 3.600E-07 :PDN011: 0 -3 -1 -2.39066694E-04 1.749E-07 4.362E-07 :PDN012: 1 -3 0 -2.39083920E-04 1.719E-07 4.315E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693274 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE103:103. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01079 *10**21 V / m**2 V20 TOT/SRF= 0.00934 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00539 0.00000 0.00000 -0.00539 0.00000 0.00000 0.00000 -0.00539 0.00000 0.00000 -0.00539 0.00000 0.00000 0.00000 0.01079 0.00000 0.00000 0.01079 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488476E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2703232E-03 :DEN : DENSITY INTEGRAL = -1069.42553127 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76670 v5,v5c,v5x -0.98928 -0.22257 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889645 -3.3885260 -3.3884921 -0.0716503 0.3746465 :EIG00006: 0.3746670 0.3786377 0.4694028 0.4694488 2.2955545 :EIG00011: 2.2955599 2.3128175 2.7811753 2.7811923 2.8219867 :EIG00016: 2.9711926 2.9712092 3.3893175 3.3893209 3.4122710 :EIG00021: 4.1923660 5.1679194 5.1679200 5.1797309 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080234 -3.2075343 -3.2075087 -0.0437343 0.5145462 :EIG00006: 0.5145599 0.5190231 0.6455601 0.6455979 2.3073171 :EIG00011: 2.3073223 2.3229120 2.8192310 2.8192500 2.8881813 :EIG00016: 3.0179152 3.0179338 3.4286818 3.4286839 3.4527956 :EIG00021: 4.2309170 5.2221665 5.2221667 5.2352575 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390146 -3.4064939 -3.3508649 -3.2276869 -3.1955479 -3.1702904 -0.0716497 -0.0437338 0.3729793 0.3752275 0.3792239 0.4687235 0.4694877 0.5136584 0.5154618 0.5198483 0.6456500 0.6457960 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192556 -3.170120 1.00000000 :BAN00007: 7 -0.074955 0.309312 1.00000000 :BAN00008: 8 -0.047062 0.337323 1.00000000 :BAN00009: 9 0.298407 0.385127 1.00000000 :BAN00010: 10 0.308424 0.437390 1.00000000 :BAN00011: 11 0.377608 0.543652 0.99984355 :BAN00012: 12 0.415262 0.546700 0.99916359 :BAN00013: 13 0.459410 0.566685 0.95306097 :BAN00014: 14 0.471478 0.703213 0.80491816 :BAN00015: 15 0.478537 0.706626 0.23111653 :BAN00016: 16 0.517943 0.724537 0.01190690 :BAN00017: 17 0.566415 1.219357 0.00000000 :BAN00018: 18 0.641679 1.233185 0.00000000 :BAN00019: 19 1.058492 1.498937 0.00000000 :BAN00020: 20 1.112752 1.499817 0.00000000 :BAN00021: 21 1.200778 1.499533 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407969058 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.005076 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107367 :SUM : SUM OF EIGENVALUES = -8.302430777 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55436 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72475 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192556 -3.170120 1.00000000 :BAN00007: 7 -0.074955 0.309312 1.00000000 :BAN00008: 8 -0.047062 0.337323 1.00000000 :BAN00009: 9 0.298407 0.385127 1.00000000 :BAN00010: 10 0.308424 0.437390 1.00000000 :BAN00011: 11 0.377608 0.543652 0.99984355 :BAN00012: 12 0.415262 0.546700 0.99916359 :BAN00013: 13 0.459410 0.566685 0.95306097 :BAN00014: 14 0.471478 0.703213 0.80491816 :BAN00015: 15 0.478537 0.706626 0.23111653 :BAN00016: 16 0.517943 0.724537 0.01190690 :BAN00017: 17 0.566415 1.219357 0.00000000 :BAN00018: 18 0.641679 1.233185 0.00000000 :BAN00019: 19 1.058492 1.498937 0.00000000 :BAN00020: 20 1.112752 1.499817 0.00000000 :BAN00021: 21 1.200778 1.499533 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407969058 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9248 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008381 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892645 :SUM : SUM OF EIGENVALUES = -8.511205873 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39577 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067921919 Ry :2S 001: 2S -59.055469443 Ry :2PP001: 2P* -50.845570646 Ry :2P 001: 2P -49.931355398 Ry :3S 001: 3S -5.867710556 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067549542 Ry :2S 001: 2S -58.963559906 Ry :2PP001: 2P* -50.775924074 Ry :2P 001: 2P -49.859863858 Ry :3S 001: 3S -5.681614374 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211352 0.000000 15215.134847 15222.346199 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.392 0.000 -256.258 -302.650 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492922 DN = 0.523484 TOT = 1.016406 :NTO001: CHARGE SPHERE 1 UP = 13.613834 DN = 11.368494 TOT = 24.982328 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493535 DN = 0.524176 TOT = 1.017712 :OTO001: CHARGE SPHERE 1 UP = 13.613608 DN = 11.368680 TOT = 24.982288 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002554 DN = 0.0001661 TOT = 0.0004215 :DIS : CHARGE DISTANCE ( 0.000255 for atom 1 spin 1) 0.000843 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.269E-05 , 6.162E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 4.251E-02 , 1.897E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 5 3.00E-01 3.44E-01 4.23E-01 3.65E+00 3.44E-01 1.14E+00 4.06E-03 1.00E+00 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 7.46E-01 2.00E-01 1.98E+00 1.79E+00 3.13E-01 3.69E-03 8.00E-01 11 3.00E-01 7.02E-01 2.80E-01 2.25E+00 1.12E+00 3.72E-01 3.25E-03 7.20E-01 12 3.00E-01 8.09E-01 3.52E-01 1.93E+00 8.51E-01 2.40E-01 1.47E-03 6.48E-01 13 3.00E-01 7.52E-01 3.82E-01 2.02E+00 3.87E-01 3.00E-01 1.48E-03 6.18E-01 14 3.00E-01 9.82E-01 3.82E-01 1.09E+00 5.39E-01 2.78E-02 1.03E-04 6.18E-01 15 2.27E-01 7.62E-01 3.82E-01 1.56E+00 3.11E-01 3.14E-01 1.14E-03 6.18E-01 16 2.76E-01 1.30E+00 3.82E-01 1.56E+00 5.43E-01 4.01E-01 1.10E-03 6.18E-01 17 2.60E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.90E-01 1.39E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.2613E+01 0.6607E+00 0.2663E+01 0.2663E+01 :INFO : Number of Memory Steps 12 Skipping 4 :INFO : SLambda= 0.2643329 Max 0.3830630 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 -5.554351E+00 0.000000E+00 8.170465E+01 1.151988E+01 9.940162E+00 0.000000E+00 2 -2.297970E-01 0.000000E+00 1.951500E-01 3.653960E-01 3.827066E-01 0.000000E+00 3 6.062896E-02 0.000000E+00 2.166681E-02 7.808604E-02 1.229674E-01 0.000000E+00 4 6.691745E-03 0.000000E+00 3.459281E-03 3.588739E-02 4.205525E-02 0.000000E+00 5 -2.360106E-04 0.000000E+00 1.142470E-04 5.268632E-04 7.181074E-04 0.000000E+00 6 -7.838118E-05 0.000000E+00 1.986724E-05 1.803452E-04 1.187150E-04 0.000000E+00 7 1.863655E-05 0.000000E+00 5.789329E-06 3.075273E-05 2.456079E-05 0.000000E+00 8 3.626351E-06 0.000000E+00 9.172262E-07 1.157754E-05 2.456098E-05 0.000000E+00 9 1.829602E-07 0.000000E+00 1.136794E-07 1.283810E-07 1.744651E-07 0.000000E+00 10 2.013434E-08 0.000000E+00 1.183294E-08 6.605681E-08 8.354308E-10 0.000000E+00 11 -1.030449E-09 0.000000E+00 1.653343E-10 3.336505E-08 7.965123E-08 0.000000E+00 12 7.626870E-10 0.000000E+00 3.825709E-11 7.510581E-10 5.266698E-08 0.000000E+00 :INFO : Singular value 1.271E+01 Weight 1.000E+00 Projection -7.088E-04 :INFO : Singular value 3.468E-01 Weight 1.000E+00 Projection -6.707E-04 :INFO : Singular value 1.217E-01 Weight 9.999E-01 Projection -6.839E-04 :INFO : Singular value 4.194E-02 Weight 9.992E-01 Projection -1.341E-03 :INFO : Singular value 7.890E-04 Weight 3.193E-01 Projection 4.781E-04 :INFO : Singular value 1.254E-04 Weight 1.171E-02 Projection 9.175E-06 :INFO : Singular value 3.869E-05 Weight 1.127E-03 Projection 1.098E-06 :INFO : Singular value 1.274E-05 Weight 1.224E-04 Projection 1.510E-07 :INFO : Singular value 1.703E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.838E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.168E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.174E-10 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.33/12 = 36.10 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.13E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 113.32 RED 0.71 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 9.873E-04 |PRATT|= 1.820E-03 ANGLE= 159.4 DEGREES :DIRQ : |MSR1|= 1.242E-03 |PRATT|= 1.702E-03 ANGLE= 173.1 DEGREES :DIRT : |MSR1|= 1.586E-03 |PRATT|= 2.492E-03 ANGLE= 163.0 DEGREES :MIX : MSE1 REGULARIZATION: 1.15E-03 GREED: 0.2941 Newton 1.00 0.637 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493529 DN = 0.524190 TOT = 1.017719 :CTO001: CHARGE SPHERE 1 UP = 13.613438 DN = 11.368843 TOT = 24.982281 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03066 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24460 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21393 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10704846E-02 -5.136E-07 5.053E-07 :PUP002: 0 -1 -1 3.65710772E-04 -4.749E-07 9.394E-07 :PUP003: 1 -1 0 1.81251297E-04 -3.028E-07 5.236E-07 :PUP004: 0 0 -2 -1.87454753E-03 6.007E-08 -2.632E-08 :PUP005: 0 -2 0 -3.75052034E-03 1.333E-07 -1.461E-07 :PUP006: 1 -1 -2 -3.46316751E-03 1.941E-07 -2.567E-07 :PUP007: 1 -2 -1 -6.92709846E-03 3.273E-07 -4.372E-07 :PUP008: 0 -2 -2 -7.13482805E-04 1.827E-07 -3.189E-07 :PUP009: 2 -2 0 -3.56784399E-04 8.740E-08 -1.303E-07 :PUP010: 0 -1 -3 2.62603149E-04 1.525E-07 -2.316E-07 :PUP011: 0 -3 -1 2.62709449E-04 1.437E-07 -2.304E-07 :PUP012: 1 -3 0 2.62664591E-04 1.531E-07 -2.308E-07 :PDN001: 0 0 0 1.98468584E-02 5.686E-07 -1.421E-06 :PDN002: 0 -1 -1 -3.35592441E-03 -1.898E-07 8.443E-07 :PDN003: 1 -1 0 -1.67846955E-03 5.887E-08 7.603E-08 :PDN004: 0 0 -2 -1.64051821E-03 -4.363E-07 6.836E-07 :PDN005: 0 -2 0 -3.28117802E-03 -7.408E-07 1.083E-06 :PDN006: 1 -1 -2 -1.51065892E-03 1.825E-07 -3.018E-07 :PDN007: 1 -2 -1 -3.02234067E-03 4.444E-07 -7.672E-07 :PDN008: 0 -2 -2 -1.44200965E-04 1.930E-07 -2.917E-07 :PDN009: 2 -2 0 -7.20809302E-05 8.928E-08 -1.281E-07 :PDN010: 0 -1 -3 -2.39468999E-04 -1.747E-07 2.491E-07 :PDN011: 0 -3 -1 -2.39267090E-04 -2.004E-07 3.015E-07 :PDN012: 1 -3 0 -2.39280759E-04 -1.968E-07 2.983E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14692689 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE104:104. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53739E+00 :EFG001: EFG = 0.01009 *10**21 V / m**2 V20 TOT/SRF= 0.00874 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00505 0.00000 0.00000 -0.00505 0.00000 0.00000 0.00000 -0.00505 0.00000 0.00000 -0.00505 0.00000 0.00000 0.00000 0.01009 0.00000 0.00000 0.01009 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488934E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2704459E-03 :DEN : DENSITY INTEGRAL = -1069.42528052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22258 -0.22258 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22258 -0.76670 v5,v5c,v5x -0.98928 -0.22258 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889637 -3.3885238 -3.3884936 -0.0716460 0.3746528 :EIG00006: 0.3746709 0.3786427 0.4694010 0.4694419 2.2955594 :EIG00011: 2.2955642 2.3128223 2.7811792 2.7811942 2.8219902 :EIG00016: 2.9711965 2.9712112 3.3893229 3.3893259 3.4122760 :EIG00021: 4.1923705 5.1679244 5.1679249 5.1797358 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080465 -3.2075569 -3.2075326 -0.0437398 0.5145238 :EIG00006: 0.5145370 0.5190003 0.6455463 0.6455821 2.3073129 :EIG00011: 2.3073180 2.3229079 2.8192268 2.8192452 2.8881728 :EIG00016: 3.0179091 3.0179271 3.4286714 3.4286733 3.4527854 :EIG00021: 4.2309097 5.2221578 5.2221580 5.2352487 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390172 -3.4064923 -3.3508664 -3.2277081 -3.1955687 -3.1703143 -0.0716454 -0.0437392 0.3729851 0.3752312 0.3792295 0.4687214 0.4694807 0.5136361 0.5154389 0.5198258 0.6456359 0.6457804 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192580 -3.170144 1.00000000 :BAN00007: 7 -0.074951 0.309318 1.00000000 :BAN00008: 8 -0.047067 0.337328 1.00000000 :BAN00009: 9 0.298411 0.385128 1.00000000 :BAN00010: 10 0.308429 0.437372 1.00000000 :BAN00011: 11 0.377614 0.543658 0.99984291 :BAN00012: 12 0.415260 0.546702 0.99916199 :BAN00013: 13 0.459392 0.566689 0.95304108 :BAN00014: 14 0.471475 0.703187 0.80491916 :BAN00015: 15 0.478521 0.706600 0.23110833 :BAN00016: 16 0.517921 0.724511 0.01192377 :BAN00017: 17 0.566401 1.219361 0.00000000 :BAN00018: 18 0.641664 1.233189 0.00000000 :BAN00019: 19 1.058496 1.498940 0.00000000 :BAN00020: 20 1.112738 1.499821 0.00000000 :BAN00021: 21 1.200782 1.499523 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407944584 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.005571 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107298 :SUM : SUM OF EIGENVALUES = -8.302457232 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55437 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72474 in Band of energy 0.60561 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60561 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192580 -3.170144 1.00000000 :BAN00007: 7 -0.074951 0.309318 1.00000000 :BAN00008: 8 -0.047067 0.337328 1.00000000 :BAN00009: 9 0.298411 0.385128 1.00000000 :BAN00010: 10 0.308429 0.437372 1.00000000 :BAN00011: 11 0.377614 0.543658 0.99984291 :BAN00012: 12 0.415260 0.546702 0.99916199 :BAN00013: 13 0.459392 0.566689 0.95304108 :BAN00014: 14 0.471475 0.703187 0.80491916 :BAN00015: 15 0.478521 0.706600 0.23110833 :BAN00016: 16 0.517921 0.724511 0.01192377 :BAN00017: 17 0.566401 1.219361 0.00000000 :BAN00018: 18 0.641664 1.233189 0.00000000 :BAN00019: 19 1.058496 1.498940 0.00000000 :BAN00020: 20 1.112738 1.499821 0.00000000 :BAN00021: 21 1.200782 1.499523 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407944584 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9254 0.0115 1.0725 2.1451 0.0000 0.2781 0.4566 0.2782 0.9128 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9249 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008557 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892701 :SUM : SUM OF EIGENVALUES = -8.511287559 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39572 in Band of energy 0.32397 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32397 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067927030 Ry :2S 001: 2S -59.055478762 Ry :2PP001: 2P* -50.845580187 Ry :2P 001: 2P -49.931364917 Ry :3S 001: 3S -5.867710326 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067554949 Ry :2S 001: 2S -58.963580979 Ry :2PP001: 2P* -50.775942613 Ry :2P 001: 2P -49.859882605 Ry :3S 001: 3S -5.681638490 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211322 0.000000 15215.134835 15222.346157 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.385 0.000 -256.222 -302.608 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492919 DN = 0.523478 TOT = 1.016397 :NTO001: CHARGE SPHERE 1 UP = 13.613769 DN = 11.368555 TOT = 24.982324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493529 DN = 0.524190 TOT = 1.017719 :OTO001: CHARGE SPHERE 1 UP = 13.613438 DN = 11.368843 TOT = 24.982281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0003752 DN = 0.0002562 TOT = 0.0006314 :DIS : CHARGE DISTANCE ( 0.000375 for atom 1 spin 1) 0.001263 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 4.742E-05 , 8.937E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 6.429E-02 , 2.870E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 6 3.00E-01 4.95E-01 5.84E-01 4.21E+00 1.00E+00 1.04E+00 1.30E-03 1.00E+00 7 3.00E-01 7.03E-01 9.23E-01 3.12E+00 9.31E-01 3.03E-01 1.91E-04 1.00E+00 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 7.46E-01 2.00E-01 1.98E+00 1.79E+00 3.13E-01 3.69E-03 8.00E-01 11 3.00E-01 7.02E-01 2.80E-01 2.25E+00 1.12E+00 3.72E-01 3.25E-03 7.20E-01 12 3.00E-01 8.09E-01 3.52E-01 1.93E+00 8.51E-01 2.40E-01 1.47E-03 6.48E-01 13 3.00E-01 7.52E-01 3.82E-01 2.02E+00 3.87E-01 3.00E-01 1.48E-03 6.18E-01 14 3.00E-01 9.82E-01 3.82E-01 1.09E+00 5.39E-01 2.78E-02 1.03E-04 6.18E-01 15 2.27E-01 7.62E-01 3.82E-01 1.56E+00 3.11E-01 3.14E-01 1.14E-03 6.18E-01 16 2.76E-01 1.30E+00 3.82E-01 1.56E+00 5.43E-01 4.01E-01 1.10E-03 6.18E-01 17 2.60E-01 7.06E-01 3.82E-01 2.13E+00 2.64E-01 3.90E-01 1.39E-03 6.18E-01 18 2.94E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 6.37E-01 1.59E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1644E+01 0.1195E+01 0.7736E+01 0.1705E+01 :INFO : Number of Memory Steps 12 Skipping 5 :INFO : SLambda= 0.0102255 Max 0.5972543 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.651700E+00 0.000000E+00 3.238453E+01 1.114116E+01 1.116894E+01 0.000000E+00 2 8.251584E-02 1.602707E-02 2.884310E-02 8.090088E-01 8.100575E-01 0.000000E+00 3 8.251584E-02 -1.602707E-02 1.455491E-02 4.418108E-02 4.420042E-02 0.000000E+00 4 7.215846E-03 0.000000E+00 7.752249E-03 2.713957E-03 2.705107E-03 0.000000E+00 5 4.255836E-04 0.000000E+00 3.006438E-04 2.185017E-03 2.237262E-03 0.000000E+00 6 3.370913E-04 0.000000E+00 8.217453E-05 4.516305E-04 3.708921E-04 0.000000E+00 7 2.207580E-04 0.000000E+00 5.876543E-05 2.951688E-04 3.708920E-04 0.000000E+00 8 8.464397E-07 0.000000E+00 4.848316E-07 1.346271E-06 1.393339E-06 0.000000E+00 9 7.500694E-08 0.000000E+00 1.175969E-07 1.471240E-07 1.532180E-07 0.000000E+00 10 3.818520E-08 0.000000E+00 1.602540E-08 7.826217E-08 7.883069E-08 0.000000E+00 11 -4.493209E-11 0.000000E+00 6.428917E-10 2.606602E-08 2.593190E-08 0.000000E+00 12 1.251620E-09 0.000000E+00 1.032325E-11 3.004546E-09 3.023064E-09 0.000000E+00 :INFO : Singular value 1.117E+01 Weight 1.000E+00 Projection -1.089E-03 :INFO : Singular value 8.101E-01 Weight 1.000E+00 Projection -2.168E-04 :INFO : Singular value 4.420E-02 Weight 9.994E-01 Projection -1.334E-04 :INFO : Singular value 2.710E-03 Weight 8.555E-01 Projection 6.464E-04 :INFO : Singular value 2.237E-03 Weight 8.012E-01 Projection 3.925E-04 :INFO : Singular value 4.301E-04 Weight 1.297E-01 Projection 4.638E-05 :INFO : Singular value 3.195E-04 Weight 7.600E-02 Projection 4.275E-05 :INFO : Singular value 1.394E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.530E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.883E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.593E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.023E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.86/12 = 40.51 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.21E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 110.63 RED 1.48 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.037E-03 |PRATT|= 2.577E-03 ANGLE= 12.3 DEGREES :DIRQ : |MSR1|= 1.344E-03 |PRATT|= 2.573E-03 ANGLE= 6.9 DEGREES :DIRT : |MSR1|= 1.697E-03 |PRATT|= 3.642E-03 ANGLE= 12.1 DEGREES :MIX : MSD1 REGULARIZATION: 1.11E-03 GREED: 0.2487 Newton 1.00 0.466 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493536 DN = 0.524175 TOT = 1.017711 :CTO001: CHARGE SPHERE 1 UP = 13.613622 DN = 11.368666 TOT = 24.982289 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03064 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24496 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10710331E-02 5.485E-07 1.116E-06 :PUP002: 0 -1 -1 3.66223583E-04 5.128E-07 1.432E-06 :PUP003: 1 -1 0 1.81577500E-04 3.262E-07 8.006E-07 :PUP004: 0 0 -2 -1.87461178E-03 -6.425E-08 -6.911E-08 :PUP005: 0 -2 0 -3.75066419E-03 -1.438E-07 -2.775E-07 :PUP006: 1 -1 -2 -3.46337594E-03 -2.084E-07 -4.480E-07 :PUP007: 1 -2 -1 -6.92745050E-03 -3.520E-07 -7.781E-07 :PUP008: 0 -2 -2 -7.13680103E-04 -1.973E-07 -4.935E-07 :PUP009: 2 -2 0 -3.56878252E-04 -9.385E-08 -2.034E-07 :PUP010: 0 -1 -3 2.62438417E-04 -1.647E-07 -3.433E-07 :PUP011: 0 -3 -1 2.62553753E-04 -1.557E-07 -3.406E-07 :PUP012: 1 -3 0 2.62499191E-04 -1.654E-07 -3.420E-07 :PDN001: 0 0 0 1.98462448E-02 -6.136E-07 -1.837E-06 :PDN002: 0 -1 -1 -3.35572429E-03 2.001E-07 1.236E-06 :PDN003: 1 -1 0 -1.67853627E-03 -6.672E-08 9.305E-08 :PDN004: 0 0 -2 -1.64004621E-03 4.720E-07 1.015E-06 :PDN005: 0 -2 0 -3.28037740E-03 8.006E-07 1.599E-06 :PDN006: 1 -1 -2 -1.51085470E-03 -1.958E-07 -4.874E-07 :PDN007: 1 -2 -1 -3.02281822E-03 -4.775E-07 -1.223E-06 :PDN008: 0 -2 -2 -1.44409497E-04 -2.085E-07 -4.483E-07 :PDN009: 2 -2 0 -7.21770536E-05 -9.612E-08 -1.976E-07 :PDN010: 0 -1 -3 -2.39280149E-04 1.888E-07 3.761E-07 :PDN011: 0 -3 -1 -2.39050654E-04 2.164E-07 4.558E-07 :PDN012: 1 -3 0 -2.39067923E-04 2.128E-07 4.506E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693369 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE105:105. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01086 *10**21 V / m**2 V20 TOT/SRF= 0.00940 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00543 0.00000 0.00000 -0.00543 0.00000 0.00000 0.00000 -0.00543 0.00000 0.00000 -0.00543 0.00000 0.00000 0.00000 0.01086 0.00000 0.00000 0.01086 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488439E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2703131E-03 :DEN : DENSITY INTEGRAL = -1069.42554543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889648 -3.3885264 -3.3884922 -0.0716507 0.3746458 :EIG00006: 0.3746665 0.3786371 0.4694027 0.4694492 2.2955540 :EIG00011: 2.2955595 2.3128171 2.7811750 2.7811921 2.8219863 :EIG00016: 2.9711922 2.9712090 3.3893170 3.3893204 3.4122705 :EIG00021: 4.1923656 5.1679190 5.1679196 5.1797305 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080216 -3.2075326 -3.2075069 -0.0437340 0.5145478 :EIG00006: 0.5145617 0.5190248 0.6455611 0.6455991 2.3073173 :EIG00011: 2.3073226 2.3229122 2.8192312 2.8192503 2.8881819 :EIG00016: 3.0179156 3.0179343 3.4286826 3.4286846 3.4527963 :EIG00021: 4.2309175 5.2221672 5.2221673 5.2352582 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390146 -3.4064943 -3.3508650 -3.2276853 -3.1955464 -3.1702886 -0.0716501 -0.0437334 0.3729787 0.3752270 0.3792233 0.4687235 0.4694880 0.5136601 0.5154635 0.5198500 0.6456510 0.6457971 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192554 -3.170119 1.00000000 :BAN00007: 7 -0.074955 0.309311 1.00000000 :BAN00008: 8 -0.047061 0.337322 1.00000000 :BAN00009: 9 0.298406 0.385126 1.00000000 :BAN00010: 10 0.308423 0.437392 1.00000000 :BAN00011: 11 0.377607 0.543651 0.99984355 :BAN00012: 12 0.415262 0.546700 0.99916355 :BAN00013: 13 0.459411 0.566684 0.95305929 :BAN00014: 14 0.471478 0.703214 0.80491328 :BAN00015: 15 0.478539 0.706628 0.23111548 :BAN00016: 16 0.517945 0.724538 0.01190485 :BAN00017: 17 0.566416 1.219356 0.00000000 :BAN00018: 18 0.641680 1.233185 0.00000000 :BAN00019: 19 1.058492 1.498936 0.00000000 :BAN00020: 20 1.112753 1.499817 0.00000000 :BAN00021: 21 1.200778 1.499534 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407961882 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.005034 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107361 :SUM : SUM OF EIGENVALUES = -8.302434581 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55436 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72475 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192554 -3.170119 1.00000000 :BAN00007: 7 -0.074955 0.309311 1.00000000 :BAN00008: 8 -0.047061 0.337322 1.00000000 :BAN00009: 9 0.298406 0.385126 1.00000000 :BAN00010: 10 0.308423 0.437392 1.00000000 :BAN00011: 11 0.377607 0.543651 0.99984355 :BAN00012: 12 0.415262 0.546700 0.99916355 :BAN00013: 13 0.459411 0.566684 0.95305929 :BAN00014: 14 0.471478 0.703214 0.80491328 :BAN00015: 15 0.478539 0.706628 0.23111548 :BAN00016: 16 0.517945 0.724538 0.01190485 :BAN00017: 17 0.566416 1.219356 0.00000000 :BAN00018: 18 0.641680 1.233185 0.00000000 :BAN00019: 19 1.058492 1.498936 0.00000000 :BAN00020: 20 1.112753 1.499817 0.00000000 :BAN00021: 21 1.200778 1.499534 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407961882 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9248 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008361 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892638 :SUM : SUM OF EIGENVALUES = -8.511201480 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39578 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067921849 Ry :2S 001: 2S -59.055469051 Ry :2PP001: 2P* -50.845570233 Ry :2P 001: 2P -49.931354986 Ry :3S 001: 3S -5.867710828 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067549451 Ry :2S 001: 2S -58.963558504 Ry :2PP001: 2P* -50.775922890 Ry :2P 001: 2P -49.859862656 Ry :3S 001: 3S -5.681612559 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211352 0.000000 15215.134851 15222.346203 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.394 0.000 -256.261 -302.654 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492922 DN = 0.523484 TOT = 1.016406 :NTO001: CHARGE SPHERE 1 UP = 13.613832 DN = 11.368486 TOT = 24.982318 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493536 DN = 0.524175 TOT = 1.017711 :OTO001: CHARGE SPHERE 1 UP = 13.613622 DN = 11.368666 TOT = 24.982289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002366 DN = 0.0001600 TOT = 0.0003966 :DIS : CHARGE DISTANCE ( 0.000237 for atom 1 spin 1) 0.000793 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.006E-05 , 5.665E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 4.048E-02 , 1.807E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 3.00E-01 2.35E-01 2.70E-01 4.70E+00 1.02E+00 1.24E+00 5.48E-04 1.00E+00 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 7.46E-01 2.00E-01 1.98E+00 1.79E+00 3.13E-01 3.69E-03 8.00E-01 11 3.00E-01 7.02E-01 2.80E-01 2.25E+00 1.12E+00 3.72E-01 3.25E-03 7.20E-01 12 3.00E-01 8.09E-01 3.52E-01 1.93E+00 8.51E-01 2.40E-01 1.47E-03 6.48E-01 13 3.00E-01 7.52E-01 3.82E-01 2.02E+00 3.87E-01 3.00E-01 1.48E-03 6.18E-01 14 3.00E-01 9.82E-01 3.82E-01 1.09E+00 5.39E-01 2.78E-02 1.03E-04 6.18E-01 15 2.27E-01 7.62E-01 3.82E-01 1.56E+00 3.11E-01 3.14E-01 1.14E-03 6.18E-01 16 2.76E-01 1.30E+00 3.82E-01 1.56E+00 5.43E-01 4.01E-01 1.10E-03 6.18E-01 17 2.60E-01 7.06E-01 3.82E-01 2.13E+00 2.64E-01 3.90E-01 1.39E-03 6.18E-01 18 2.94E-01 1.48E+00 3.82E-01 2.21E+00 1.02E-02 6.37E-01 1.59E-03 6.18E-01 19 2.49E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 4.66E-01 1.70E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1859E+01 0.1488E+01 0.1155E+02 0.1944E+01 :INFO : Number of Memory Steps 11 Skipping 7 :INFO : SLambda= 0.5259403 Max 0.5259403 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.097675E+00 0.000000E+00 3.799306E+01 1.004821E+01 1.326932E+01 0.000000E+00 2 2.618111E-02 0.000000E+00 3.224236E-03 9.505279E-01 9.476655E-01 0.000000E+00 3 1.263388E-03 0.000000E+00 2.998440E-04 9.741084E-04 4.089931E-03 0.000000E+00 4 -6.845826E-05 0.000000E+00 5.748394E-05 2.044005E-04 2.623952E-04 0.000000E+00 5 1.909520E-05 0.000000E+00 2.485090E-05 8.070604E-05 7.275683E-05 0.000000E+00 6 1.045957E-05 0.000000E+00 4.476208E-06 5.676291E-06 1.987018E-05 0.000000E+00 7 3.254824E-06 0.000000E+00 2.376945E-06 1.272674E-06 1.875115E-06 0.000000E+00 8 -2.666750E-08 0.000000E+00 1.293402E-07 1.478616E-07 7.480761E-08 0.000000E+00 9 2.894000E-10 0.000000E+00 3.491392E-08 7.511381E-08 4.333657E-08 0.000000E+00 10 3.603882E-08 0.000000E+00 6.548165E-09 2.994869E-08 1.141930E-09 0.000000E+00 11 1.070523E-07 0.000000E+00 2.101795E-10 1.294001E-09 2.200612E-07 0.000000E+00 :INFO : Singular value 1.627E+01 Weight 1.000E+00 Projection 7.137E-04 :INFO : Singular value 1.014E+00 Weight 1.000E+00 Projection -1.345E-04 :INFO : Singular value 3.701E-03 Weight 9.313E-01 Projection 5.315E-04 :INFO : Singular value 2.423E-04 Weight 5.496E-02 Projection -3.277E-05 :INFO : Singular value 7.638E-05 Weight 5.745E-03 Projection -8.891E-06 :INFO : Singular value 2.067E-05 Weight 4.230E-04 Projection -1.108E-06 :INFO : Singular value 2.386E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.205E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.362E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.427E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.113E-09 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.99/11 = 27.20 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.93E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 106.25 RED 0.63 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 4.126E-04 |PRATT|= 1.569E-03 ANGLE= 166.7 DEGREES :DIRQ : |MSR1|= 5.503E-04 |PRATT|= 1.620E-03 ANGLE= 173.0 DEGREES :DIRT : |MSR1|= 6.878E-04 |PRATT|= 2.255E-03 ANGLE= 167.6 DEGREES :MIX : MSE1 REGULARIZATION: 1.00E-03 GREED: 0.2690 Newton 1.00 0.305 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493533 DN = 0.524182 TOT = 1.017715 :CTO001: CHARGE SPHERE 1 UP = 13.613547 DN = 11.368739 TOT = 24.982285 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03065 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24481 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21416 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10708047E-02 -2.284E-07 6.661E-07 :PUP002: 0 -1 -1 3.66013233E-04 -2.103E-07 8.991E-07 :PUP003: 1 -1 0 1.81442480E-04 -1.350E-07 5.022E-07 :PUP004: 0 0 -2 -1.87458466E-03 2.713E-08 -4.012E-08 :PUP005: 0 -2 0 -3.75060527E-03 5.892E-08 -1.685E-07 :PUP006: 1 -1 -2 -3.46328950E-03 8.644E-08 -2.754E-07 :PUP007: 1 -2 -1 -6.92730505E-03 1.454E-07 -4.767E-07 :PUP008: 0 -2 -2 -7.13599426E-04 8.068E-08 -3.096E-07 :PUP009: 2 -2 0 -3.56839122E-04 3.913E-08 -1.273E-07 :PUP010: 0 -1 -3 2.62506110E-04 6.769E-08 -2.170E-07 :PUP011: 0 -3 -1 2.62617161E-04 6.341E-08 -2.154E-07 :PUP012: 1 -3 0 2.62567150E-04 6.796E-08 -2.162E-07 :PDN001: 0 0 0 1.98465002E-02 2.554E-07 -1.193E-06 :PDN002: 0 -1 -1 -3.35581176E-03 -8.747E-08 7.846E-07 :PDN003: 1 -1 0 -1.67851131E-03 2.496E-08 6.229E-08 :PDN004: 0 0 -2 -1.64023961E-03 -1.934E-07 6.415E-07 :PDN005: 0 -2 0 -3.28070553E-03 -3.281E-07 1.012E-06 :PDN006: 1 -1 -2 -1.51077340E-03 8.130E-08 -3.040E-07 :PDN007: 1 -2 -1 -3.02262080E-03 1.974E-07 -7.645E-07 :PDN008: 0 -2 -2 -1.44323703E-04 8.579E-08 -2.816E-07 :PDN009: 2 -2 0 -7.21375459E-05 3.951E-08 -1.242E-07 :PDN010: 0 -1 -3 -2.39357408E-04 -7.726E-08 2.372E-07 :PDN011: 0 -3 -1 -2.39139131E-04 -8.848E-08 2.875E-07 :PDN012: 1 -3 0 -2.39154928E-04 -8.700E-08 2.842E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693214 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE106:106. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01055 *10**21 V / m**2 V20 TOT/SRF= 0.00913 0.00004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00527 0.00000 0.00000 -0.00527 0.00000 0.00000 0.00000 -0.00527 0.00000 0.00000 -0.00527 0.00000 0.00000 0.00000 0.01055 0.00000 0.00000 0.01055 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3488641E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2703674E-03 :DEN : DENSITY INTEGRAL = -1069.42542909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44520 -0.44520 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76670 v5,v5c,v5x -0.98928 -0.22257 -0.76670 :VZERY:v0,v0c,v0x -1.18947 -0.44520 -0.74427 v5,v5c,v5x -1.18947 -0.44520 -0.74427 :VZERX:v0,v0c,v0x -0.78912 0.00000 -0.78912 v5,v5c,v5x -0.78912 0.00000 -0.78912 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 124 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889646 -3.3885256 -3.3884930 -0.0716488 0.3746484 :EIG00006: 0.3746681 0.3786392 0.4694018 0.4694460 2.2955562 :EIG00011: 2.2955614 2.3128193 2.7811767 2.7811929 2.8219878 :EIG00016: 2.9711939 2.9712099 3.3893194 3.3893226 3.4122727 :EIG00021: 4.1923675 5.1679211 5.1679217 5.1797326 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2080321 -3.2075428 -3.2075177 -0.0437364 0.5145378 :EIG00006: 0.5145514 0.5190146 0.6455548 0.6455919 2.3073155 :EIG00011: 2.3073207 2.3229104 2.8192293 2.8192482 2.8881781 :EIG00016: 3.0179128 3.0179313 3.4286779 3.4286799 3.4527917 :EIG00021: 4.2309142 5.2221632 5.2221634 5.2352542 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390159 -3.4064938 -3.3508658 -3.2276949 -3.1955558 -3.1702994 -0.0716482 -0.0437358 0.3729811 0.3752285 0.3792256 0.4687224 0.4694848 0.5136501 0.5154533 0.5198399 0.6456446 0.6457901 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192565 -3.170129 1.00000000 :BAN00007: 7 -0.074953 0.309314 1.00000000 :BAN00008: 8 -0.047064 0.337324 1.00000000 :BAN00009: 9 0.298408 0.385127 1.00000000 :BAN00010: 10 0.308425 0.437384 1.00000000 :BAN00011: 11 0.377610 0.543654 0.99984332 :BAN00012: 12 0.415261 0.546701 0.99916301 :BAN00013: 13 0.459403 0.566686 0.95305358 :BAN00014: 14 0.471477 0.703203 0.80491810 :BAN00015: 15 0.478531 0.706616 0.23111341 :BAN00016: 16 0.517935 0.724527 0.01191290 :BAN00017: 17 0.566410 1.219358 0.00000000 :BAN00018: 18 0.641673 1.233187 0.00000000 :BAN00019: 19 1.058493 1.498938 0.00000000 :BAN00020: 20 1.112747 1.499819 0.00000000 :BAN00021: 21 1.200780 1.499530 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407956448 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6145 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2004 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.005248 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107339 :SUM : SUM OF EIGENVALUES = -8.302443149 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55436 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72475 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192565 -3.170129 1.00000000 :BAN00007: 7 -0.074953 0.309314 1.00000000 :BAN00008: 8 -0.047064 0.337324 1.00000000 :BAN00009: 9 0.298408 0.385127 1.00000000 :BAN00010: 10 0.308425 0.437384 1.00000000 :BAN00011: 11 0.377610 0.543654 0.99984332 :BAN00012: 12 0.415261 0.546701 0.99916301 :BAN00013: 13 0.459403 0.566686 0.95305358 :BAN00014: 14 0.471477 0.703203 0.80491810 :BAN00015: 15 0.478531 0.706616 0.23111341 :BAN00016: 16 0.517935 0.724527 0.01191290 :BAN00017: 17 0.566410 1.219358 0.00000000 :BAN00018: 18 0.641673 1.233187 0.00000000 :BAN00019: 19 1.058493 1.498938 0.00000000 :BAN00020: 20 1.112747 1.499819 0.00000000 :BAN00021: 21 1.200780 1.499530 0.00000000 Energy to separate low and high energystates: -0.12495 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407956448 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3692 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9127 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2204 0.0005 -3.2174 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9249 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008434 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892664 :SUM : SUM OF EIGENVALUES = -8.511237247 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39575 in Band of energy 0.32398 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32398 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067924441 Ry :2S 001: 2S -59.055473482 Ry :2PP001: 2P* -50.845574767 Ry :2P 001: 2P -49.931359510 Ry :3S 001: 3S -5.867710892 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067552177 Ry :2S 001: 2S -58.963568155 Ry :2PP001: 2P* -50.775931421 Ry :2P 001: 2P -49.859871279 Ry :3S 001: 3S -5.681623434 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211339 0.000000 15215.134849 15222.346188 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.390 0.000 -256.245 -302.635 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492921 DN = 0.523482 TOT = 1.016402 :NTO001: CHARGE SPHERE 1 UP = 13.613810 DN = 11.368516 TOT = 24.982326 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493533 DN = 0.524182 TOT = 1.017715 :OTO001: CHARGE SPHERE 1 UP = 13.613547 DN = 11.368739 TOT = 24.982285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002991 DN = 0.0001979 TOT = 0.0004969 :DIS : CHARGE DISTANCE ( 0.000299 for atom 1 spin 1) 0.000994 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 3.792E-05 , 7.148E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 5.038E-02 , 2.249E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 9 3.00E-01 5.00E+00 4.64E-01 2.06E+00 1.53E+00 6.24E-01 6.28E-05 1.00E+00 10 2.75E-01 7.46E-01 2.00E-01 1.98E+00 1.79E+00 3.13E-01 3.69E-03 8.00E-01 11 3.00E-01 7.02E-01 2.80E-01 2.25E+00 1.12E+00 3.72E-01 3.25E-03 7.20E-01 12 3.00E-01 8.09E-01 3.52E-01 1.93E+00 8.51E-01 2.40E-01 1.47E-03 6.48E-01 13 3.00E-01 7.52E-01 3.82E-01 2.02E+00 3.87E-01 3.00E-01 1.48E-03 6.18E-01 14 3.00E-01 9.82E-01 3.82E-01 1.09E+00 5.39E-01 2.78E-02 1.03E-04 6.18E-01 15 2.27E-01 7.62E-01 3.82E-01 1.56E+00 3.11E-01 3.14E-01 1.14E-03 6.18E-01 16 2.76E-01 1.30E+00 3.82E-01 1.56E+00 5.43E-01 4.01E-01 1.10E-03 6.18E-01 17 2.60E-01 7.06E-01 3.82E-01 2.13E+00 2.64E-01 3.90E-01 1.39E-03 6.18E-01 18 2.94E-01 1.48E+00 3.82E-01 2.21E+00 1.02E-02 6.37E-01 1.59E-03 6.18E-01 19 2.49E-01 6.32E-01 3.82E-01 2.93E+00 5.26E-01 4.66E-01 1.70E-03 6.18E-01 20 2.69E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.05E-01 6.88E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1258E+01 0.7066E+00 0.1706E+01 0.1275E+01 :INFO : Number of Memory Steps 11 Skipping 8 :INFO : SLambda= 0.7946676 Max 0.7946676 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.341397E+01 0.000000E+00 1.738756E+01 1.070071E+01 2.136040E+01 0.000000E+00 2 2.112880E-02 0.000000E+00 1.280446E-02 2.924927E-01 3.064888E-01 0.000000E+00 3 2.368143E-03 0.000000E+00 5.160934E-04 6.517382E-03 1.112484E-02 0.000000E+00 4 6.120530E-05 0.000000E+00 3.892821E-05 2.604627E-04 3.302058E-04 0.000000E+00 5 1.813746E-05 0.000000E+00 1.272882E-05 1.267840E-05 2.413748E-05 0.000000E+00 6 7.336456E-06 0.000000E+00 5.965702E-06 8.613922E-06 1.582292E-05 0.000000E+00 7 1.069124E-06 0.000000E+00 2.119769E-06 1.371187E-06 2.515861E-06 0.000000E+00 8 4.360553E-08 8.060813E-08 1.510020E-07 2.974862E-07 4.950950E-07 0.000000E+00 9 4.360553E-08 -8.060813E-08 2.798083E-08 7.022073E-08 7.437923E-08 0.000000E+00 10 2.647363E-08 0.000000E+00 9.305593E-09 2.701983E-08 3.417606E-08 0.000000E+00 11 8.293289E-10 0.000000E+00 1.281023E-09 7.873882E-10 1.047927E-09 0.000000E+00 :INFO : Singular value 2.136E+01 Weight 1.000E+00 Projection 8.592E-04 :INFO : Singular value 3.081E-01 Weight 1.000E+00 Projection 1.016E-03 :INFO : Singular value 1.107E-02 Weight 9.907E-01 Projection -3.116E-04 :INFO : Singular value 3.313E-04 Weight 8.746E-02 Projection -1.778E-05 :INFO : Singular value 2.446E-05 Weight 5.221E-04 Projection -1.130E-06 :INFO : Singular value 1.564E-05 Weight 2.137E-04 Projection 1.742E-07 :INFO : Singular value 2.515E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.981E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.370E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.448E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.037E-09 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.08/11 = 27.99 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.96E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 108.74 RED 1.25 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.332E-03 |PRATT|= 2.026E-03 ANGLE= 16.1 DEGREES :DIRQ : |MSR1|= 1.748E-03 |PRATT|= 2.017E-03 ANGLE= 6.8 DEGREES :DIRT : |MSR1|= 2.198E-03 |PRATT|= 2.859E-03 ANGLE= 14.1 DEGREES :MIX : MSE1 REGULARIZATION: 1.07E-03 GREED: 0.2471 Newton 1.00 0.769 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493541 DN = 0.524163 TOT = 1.017704 :CTO001: CHARGE SPHERE 1 UP = 13.613786 DN = 11.368510 TOT = 24.982296 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03062 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24528 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10715228E-02 7.180E-07 7.430E-07 :PUP002: 0 -1 -1 3.66677949E-04 6.647E-07 1.122E-06 :PUP003: 1 -1 0 1.81866125E-04 4.236E-07 6.281E-07 :PUP004: 0 0 -2 -1.87466850E-03 -8.384E-08 -4.409E-08 :PUP005: 0 -2 0 -3.75079220E-03 -1.869E-07 -1.956E-07 :PUP006: 1 -1 -2 -3.46356088E-03 -2.714E-07 -3.303E-07 :PUP007: 1 -2 -1 -6.92776273E-03 -4.577E-07 -5.677E-07 :PUP008: 0 -2 -2 -7.13855993E-04 -2.566E-07 -3.827E-07 :PUP009: 2 -2 0 -3.56961557E-04 -1.224E-07 -1.582E-07 :PUP010: 0 -1 -3 2.62291663E-04 -2.144E-07 -2.723E-07 :PUP011: 0 -3 -1 2.62414828E-04 -2.023E-07 -2.696E-07 :PUP012: 1 -3 0 2.62351849E-04 -2.153E-07 -2.713E-07 :PDN001: 0 0 0 1.98456968E-02 -8.034E-07 -1.565E-06 :PDN002: 0 -1 -1 -3.35554672E-03 2.650E-07 9.935E-07 :PDN003: 1 -1 0 -1.67859578E-03 -8.447E-08 8.748E-08 :PDN004: 0 0 -2 -1.63962469E-03 6.149E-07 8.019E-07 :PDN005: 0 -2 0 -3.27966235E-03 1.043E-06 1.269E-06 :PDN006: 1 -1 -2 -1.51102898E-03 -2.556E-07 -3.725E-07 :PDN007: 1 -2 -1 -3.02324428E-03 -6.235E-07 -9.381E-07 :PDN008: 0 -2 -2 -1.44595287E-04 -2.716E-07 -3.489E-07 :PDN009: 2 -2 0 -7.22628673E-05 -1.253E-07 -1.541E-07 :PDN010: 0 -1 -3 -2.39111338E-04 2.461E-07 2.950E-07 :PDN011: 0 -3 -1 -2.38856985E-04 2.821E-07 3.574E-07 :PDN012: 1 -3 0 -2.38877572E-04 2.774E-07 3.531E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14692983 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE107:107. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01153 *10**21 V / m**2 V20 TOT/SRF= 0.00999 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00577 0.00000 0.00000 -0.00577 0.00000 0.00000 0.00000 -0.00577 0.00000 0.00000 -0.00577 0.00000 0.00000 0.00000 0.01153 0.00000 0.00000 0.01153 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487996E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2701946E-03 :DEN : DENSITY INTEGRAL = -1069.42577264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74427 v5,v5c,v5x -1.18947 -0.44519 -0.74427 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889661 -3.3885289 -3.3884912 -0.0716549 0.3746394 :EIG00006: 0.3746624 0.3786319 0.4694041 0.4694555 2.2955492 :EIG00011: 2.2955552 2.3128125 2.7811711 2.7811902 2.8219827 :EIG00016: 2.9711883 2.9712070 3.3893117 3.3893155 3.4122655 :EIG00021: 4.1923610 5.1679138 5.1679144 5.1797253 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 131 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079998 -3.2075113 -3.2074843 -0.0437289 0.5145690 :EIG00006: 0.5145834 0.5190463 0.6455740 0.6456139 2.3073212 :EIG00011: 2.3073266 2.3229160 2.8192351 2.8192549 2.8881898 :EIG00016: 3.0179212 3.0179406 3.4286924 3.4286946 3.4528059 :EIG00021: 4.2309242 5.2221750 5.2221752 5.2352661 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390126 -3.4064964 -3.3508640 -3.2276654 -3.1955268 -3.1702660 -0.0716543 -0.0437283 0.3729727 0.3752230 0.3792176 0.4687251 0.4694943 0.5136812 0.5154851 0.5198713 0.6456641 0.6458117 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192532 -3.170096 1.00000000 :BAN00007: 7 -0.074960 0.309306 1.00000000 :BAN00008: 8 -0.047056 0.337316 1.00000000 :BAN00009: 9 0.298401 0.385124 1.00000000 :BAN00010: 10 0.308419 0.437409 1.00000000 :BAN00011: 11 0.377601 0.543645 0.99984411 :BAN00012: 12 0.415265 0.546698 0.99916490 :BAN00013: 13 0.459427 0.566680 0.95307476 :BAN00014: 14 0.471481 0.703238 0.80490692 :BAN00015: 15 0.478554 0.706653 0.23112140 :BAN00016: 16 0.517966 0.724563 0.01188791 :BAN00017: 17 0.566428 1.219351 0.00000000 :BAN00018: 18 0.641695 1.233181 0.00000000 :BAN00019: 19 1.058488 1.498933 0.00000000 :BAN00020: 20 1.112765 1.499812 0.00000000 :BAN00021: 21 1.200773 1.499544 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407973452 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004549 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107419 :SUM : SUM OF EIGENVALUES = -8.302417056 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72477 in Band of energy 0.60560 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60560 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192532 -3.170096 1.00000000 :BAN00007: 7 -0.074960 0.309306 1.00000000 :BAN00008: 8 -0.047056 0.337316 1.00000000 :BAN00009: 9 0.298401 0.385124 1.00000000 :BAN00010: 10 0.308419 0.437409 1.00000000 :BAN00011: 11 0.377601 0.543645 0.99984411 :BAN00012: 12 0.415265 0.546698 0.99916490 :BAN00013: 13 0.459427 0.566680 0.95307476 :BAN00014: 14 0.471481 0.703238 0.80490692 :BAN00015: 15 0.478554 0.706653 0.23112140 :BAN00016: 16 0.517966 0.724563 0.01188791 :BAN00017: 17 0.566428 1.219351 0.00000000 :BAN00018: 18 0.641695 1.233181 0.00000000 :BAN00019: 19 1.058488 1.498933 0.00000000 :BAN00020: 20 1.112765 1.499812 0.00000000 :BAN00021: 21 1.200773 1.499544 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407973452 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3691 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9248 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008185 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892579 :SUM : SUM OF EIGENVALUES = -8.511126631 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32399 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39582 in Band of energy 0.32399 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32399 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067917738 Ry :2S 001: 2S -59.055460869 Ry :2PP001: 2P* -50.845561844 Ry :2P 001: 2P -49.931346618 Ry :3S 001: 3S -5.867711530 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067545059 Ry :2S 001: 2S -58.963539006 Ry :2PP001: 2P* -50.775905841 Ry :2P 001: 2P -49.859845405 Ry :3S 001: 3S -5.681589818 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211376 0.000000 15215.134870 15222.346246 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.401 0.000 -256.294 -302.695 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492925 DN = 0.523489 TOT = 1.016414 :NTO001: CHARGE SPHERE 1 UP = 13.613885 DN = 11.368425 TOT = 24.982310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493541 DN = 0.524163 TOT = 1.017704 :OTO001: CHARGE SPHERE 1 UP = 13.613786 DN = 11.368510 TOT = 24.982296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0001125 DN = 0.0000747 TOT = 0.0001872 :DIS : CHARGE DISTANCE ( 0.000112 for atom 1 spin 1) 0.000374 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 1.437E-05 , 2.708E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 1.919E-02 , 8.567E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 11 3.00E-01 7.02E-01 2.80E-01 2.25E+00 1.12E+00 3.72E-01 3.25E-03 7.20E-01 12 3.00E-01 8.09E-01 3.52E-01 1.93E+00 8.51E-01 2.40E-01 1.47E-03 6.48E-01 13 3.00E-01 7.52E-01 3.82E-01 2.02E+00 3.87E-01 3.00E-01 1.48E-03 6.18E-01 14 3.00E-01 9.82E-01 3.82E-01 1.09E+00 5.39E-01 2.78E-02 1.03E-04 6.18E-01 15 2.27E-01 7.62E-01 3.82E-01 1.56E+00 3.11E-01 3.14E-01 1.14E-03 6.18E-01 16 2.76E-01 1.30E+00 3.82E-01 1.56E+00 5.43E-01 4.01E-01 1.10E-03 6.18E-01 17 2.60E-01 7.06E-01 3.82E-01 2.13E+00 2.64E-01 3.90E-01 1.39E-03 6.18E-01 18 2.94E-01 1.48E+00 3.82E-01 2.21E+00 1.02E-02 6.37E-01 1.59E-03 6.18E-01 19 2.49E-01 6.32E-01 3.82E-01 2.93E+00 5.26E-01 4.66E-01 1.70E-03 6.18E-01 20 2.69E-01 1.25E+00 3.82E-01 1.96E+00 7.95E-01 3.05E-01 6.88E-04 6.18E-01 21 2.47E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 7.69E-01 2.20E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1247E+01 0.8312E+00 0.1715E+01 0.1250E+01 :INFO : Number of Memory Steps 10 Skipping 10 :INFO : SLambda= 0.8218811 Max 0.8218811 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.211041E+01 0.000000E+00 1.555626E+01 9.951208E+00 1.990383E+01 0.000000E+00 2 1.240841E-03 0.000000E+00 1.704155E-04 4.869286E-02 5.038889E-02 0.000000E+00 3 3.736261E-05 0.000000E+00 2.633804E-05 6.648870E-05 1.150741E-04 0.000000E+00 4 5.966909E-06 0.000000E+00 4.354707E-06 3.128378E-05 4.019871E-05 0.000000E+00 5 1.748455E-06 0.000000E+00 1.564314E-06 1.215719E-06 2.735652E-06 0.000000E+00 6 3.764501E-07 0.000000E+00 4.424264E-07 3.106473E-07 6.043058E-07 0.000000E+00 7 4.450895E-08 3.983466E-08 1.187726E-07 1.711000E-07 2.815484E-07 0.000000E+00 8 4.450895E-08 -3.983466E-08 2.203696E-08 3.057670E-08 5.464605E-08 0.000000E+00 9 -4.553604E-09 0.000000E+00 2.765508E-09 6.737701E-09 1.543597E-09 0.000000E+00 10 -6.461124E-12 0.000000E+00 2.323594E-11 9.502596E-10 9.516439E-09 0.000000E+00 :INFO : Singular value 1.990E+01 Weight 1.000E+00 Projection 3.449E-04 :INFO : Singular value 5.042E-02 Weight 9.996E-01 Projection 3.480E-05 :INFO : Singular value 1.151E-04 Weight 1.320E-02 Projection 1.324E-05 :INFO : Singular value 4.026E-05 Weight 1.634E-03 Projection -3.639E-08 :INFO : Singular value 2.736E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.042E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.818E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.480E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 9.463E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.542E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.01/10 = 20.14 % :TRUST: Step 3.54E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 10/8 RESCALE 109.19 RED 0.38 PRED 0.38 NEXT 0.01 :DIRP : |MSR1|= 8.257E-04 |PRATT|= 7.707E-04 ANGLE= 14.3 DEGREES :DIRQ : |MSR1|= 1.082E-03 |PRATT|= 7.683E-04 ANGLE= 7.0 DEGREES :DIRT : |MSR1|= 1.361E-03 |PRATT|= 1.088E-03 ANGLE= 13.3 DEGREES :MIX : MSE1 REGULARIZATION: 9.95E-04 GREED: 0.2815 Newton 1.00 1.251 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613934 DN = 11.368368 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24557 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719630E-02 4.402E-07 3.070E-07 :PUP002: 0 -1 -1 3.67089054E-04 4.111E-07 4.277E-07 :PUP003: 1 -1 0 1.82127033E-04 2.609E-07 2.390E-07 :PUP004: 0 0 -2 -1.87471956E-03 -5.106E-08 -1.837E-08 :PUP005: 0 -2 0 -3.75090763E-03 -1.154E-07 -7.836E-08 :PUP006: 1 -1 -2 -3.46372781E-03 -1.669E-07 -1.297E-07 :PUP007: 1 -2 -1 -6.92804458E-03 -2.819E-07 -2.240E-07 :PUP008: 0 -2 -2 -7.14014913E-04 -1.589E-07 -1.467E-07 :PUP009: 2 -2 0 -3.57036754E-04 -7.520E-08 -6.040E-08 :PUP010: 0 -1 -3 2.62159004E-04 -1.327E-07 -1.032E-07 :PUP011: 0 -3 -1 2.62289185E-04 -1.256E-07 -1.024E-07 :PUP012: 1 -3 0 2.62218654E-04 -1.332E-07 -1.029E-07 :PDN001: 0 0 0 1.98451997E-02 -4.970E-07 -5.780E-07 :PDN002: 0 -1 -1 -3.35538524E-03 1.615E-07 3.788E-07 :PDN003: 1 -1 0 -1.67864873E-03 -5.295E-08 3.352E-08 :PDN004: 0 0 -2 -1.63924373E-03 3.810E-07 3.047E-07 :PDN005: 0 -2 0 -3.27901596E-03 6.464E-07 4.815E-07 :PDN006: 1 -1 -2 -1.51118662E-03 -1.576E-07 -1.448E-07 :PDN007: 1 -2 -1 -3.02362956E-03 -3.853E-07 -3.635E-07 :PDN008: 0 -2 -2 -1.44763214E-04 -1.679E-07 -1.337E-07 :PDN009: 2 -2 0 -7.23404618E-05 -7.759E-08 -5.909E-08 :PDN010: 0 -1 -3 -2.38958773E-04 1.526E-07 1.125E-07 :PDN011: 0 -3 -1 -2.38681957E-04 1.750E-07 1.364E-07 :PDN012: 1 -3 0 -2.38705559E-04 1.720E-07 1.347E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693208 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE108:108. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01214 *10**21 V / m**2 V20 TOT/SRF= 0.01051 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00607 0.00000 0.00000 -0.00607 0.00000 0.00000 0.00000 -0.00607 0.00000 0.00000 -0.00607 0.00000 0.00000 0.00000 0.01214 0.00000 0.00000 0.01214 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487595E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700875E-03 :DEN : DENSITY INTEGRAL = -1069.42598958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889670 -3.3885309 -3.3884900 -0.0716587 0.3746338 :EIG00006: 0.3746590 0.3786274 0.4694055 0.4694615 2.2955448 :EIG00011: 2.2955513 2.3128082 2.7811676 2.7811884 2.8219795 :EIG00016: 2.9711847 2.9712052 3.3893069 3.3893111 3.4122611 :EIG00021: 4.1923568 5.1679090 5.1679097 5.1797206 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 124 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079797 -3.2074916 -3.2074635 -0.0437243 0.5145884 :EIG00006: 0.5146033 0.5190660 0.6455859 0.6456275 2.3073247 :EIG00011: 2.3073303 2.3229194 2.8192386 2.8192590 2.8881970 :EIG00016: 3.0179263 3.0179463 3.4287014 3.4287037 3.4528146 :EIG00021: 4.2309303 5.2221821 5.2221823 5.2352733 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390105 -3.4064980 -3.3508628 -3.2276471 -3.1955088 -3.1702453 -0.0716581 -0.0437237 0.3729676 0.3752196 0.3792127 0.4687269 0.4695003 0.5137006 0.5155049 0.5198908 0.6456763 0.6458252 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192511 -3.170075 1.00000000 :BAN00007: 7 -0.074963 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984461 :BAN00012: 12 0.415267 0.546696 0.99916611 :BAN00013: 13 0.459443 0.566677 0.95308869 :BAN00014: 14 0.471484 0.703260 0.80490120 :BAN00015: 15 0.478569 0.706676 0.23112676 :BAN00016: 16 0.517985 0.724586 0.01187264 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407986622 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004117 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107471 :SUM : SUM OF EIGENVALUES = -8.302399129 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60559 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60559 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192511 -3.170075 1.00000000 :BAN00007: 7 -0.074963 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984461 :BAN00012: 12 0.415267 0.546696 0.99916611 :BAN00013: 13 0.459443 0.566677 0.95308869 :BAN00014: 14 0.471484 0.703260 0.80490120 :BAN00015: 15 0.478569 0.706676 0.23112676 :BAN00016: 16 0.517985 0.724586 0.01187264 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407986622 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008021 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892530 :SUM : SUM OF EIGENVALUES = -8.511057384 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39587 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067913231 Ry :2S 001: 2S -59.055452783 Ry :2PP001: 2P* -50.845553555 Ry :2P 001: 2P -49.931338349 Ry :3S 001: 3S -5.867711795 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067540298 Ry :2S 001: 2S -58.963520699 Ry :2PP001: 2P* -50.775889730 Ry :2P 001: 2P -49.859829112 Ry :3S 001: 3S -5.681568911 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211400 0.000000 15215.134879 15222.346279 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.408 0.000 -256.325 -302.733 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017697 :OTO001: CHARGE SPHERE 1 UP = 13.613934 DN = 11.368368 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000012 DN = 0.0000017 TOT = 0.0000029 :DIS : CHARGE DISTANCE ( 0.000002 for atom 1 spin 2) 0.000006 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 2.834E-07 , 5.341E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 1.158E-04 , 5.170E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 13 3.00E-01 7.52E-01 3.82E-01 2.02E+00 3.87E-01 3.00E-01 1.48E-03 6.18E-01 14 3.00E-01 9.82E-01 3.82E-01 1.09E+00 5.39E-01 2.78E-02 1.03E-04 6.18E-01 15 2.27E-01 7.62E-01 3.82E-01 1.56E+00 3.11E-01 3.14E-01 1.14E-03 6.18E-01 16 2.76E-01 1.30E+00 3.82E-01 1.56E+00 5.43E-01 4.01E-01 1.10E-03 6.18E-01 17 2.60E-01 7.06E-01 3.82E-01 2.13E+00 2.64E-01 3.90E-01 1.39E-03 6.18E-01 18 2.94E-01 1.48E+00 3.82E-01 2.21E+00 1.02E-02 6.37E-01 1.59E-03 6.18E-01 19 2.49E-01 6.32E-01 3.82E-01 2.93E+00 5.26E-01 4.66E-01 1.70E-03 6.18E-01 20 2.69E-01 1.25E+00 3.82E-01 1.96E+00 7.95E-01 3.05E-01 6.88E-04 6.18E-01 21 2.47E-01 3.80E-01 3.82E-01 3.54E+00 8.22E-01 7.69E-01 2.20E-03 6.18E-01 22 2.81E-01 -1.00E+00 8.47E-03 -1.00E+01 1.00E+00 1.25E+00 1.36E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1262E+01 0.7833E+00 0.1702E+01 0.1263E+01 :INFO : Number of Memory Steps 9 Skipping 12 :INFO : SLambda= 1.1259982 Max 1.1259982 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.107321E+01 0.000000E+00 1.434158E+01 8.984254E+00 2.145245E+01 0.000000E+00 2 4.482227E-04 0.000000E+00 5.857581E-05 1.570875E-02 1.642648E-02 0.000000E+00 3 1.551035E-05 0.000000E+00 1.086369E-05 2.669824E-05 5.147397E-05 0.000000E+00 4 1.899197E-06 0.000000E+00 1.872794E-06 9.479091E-06 1.362172E-05 0.000000E+00 5 8.586063E-07 0.000000E+00 4.441286E-07 5.049451E-07 1.392627E-06 0.000000E+00 6 -2.948544E-08 0.000000E+00 5.635335E-08 5.541636E-08 9.561775E-10 0.000000E+00 7 1.500180E-10 0.000000E+00 5.050207E-08 4.881873E-08 8.412024E-09 0.000000E+00 8 4.855914E-08 0.000000E+00 2.262372E-08 5.869749E-09 1.085777E-07 0.000000E+00 9 3.731019E-08 0.000000E+00 9.175130E-11 6.355935E-10 1.030696E-07 0.000000E+00 :INFO : Singular value 2.145E+01 Weight 1.000E+00 Projection 9.003E-09 :INFO : Singular value 1.644E-02 Weight 9.970E-01 Projection -1.035E-04 :INFO : Singular value 5.146E-05 Weight 3.270E-03 Projection 3.451E-06 :INFO : Singular value 1.368E-05 Weight 2.319E-04 Projection 1.132E-07 :INFO : Singular value 1.390E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.088E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.034E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.367E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 9.534E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.00/9 = 22.23 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 101.44 RED 0.01 PRED 0.01 NEXT 0.47 :DIRP : |MSR1|= 1.243E-06 |PRATT|= 1.412E-05 ANGLE= 55.1 DEGREES :DIRQ : |MSR1|= 2.479E-06 |PRATT|= 4.636E-06 ANGLE= 21.7 DEGREES :DIRT : |MSR1|= 2.773E-06 |PRATT|= 1.486E-05 ANGLE= 59.8 DEGREES :MIX : MSE1 REGULARIZATION: 8.98E-04 GREED: 0.3000 Newton 1.00 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613934 DN = 11.368369 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719630E-02 9.491E-12 -7.766E-09 :PUP002: 0 -1 -1 3.67087859E-04 -1.196E-09 -2.531E-09 :PUP003: 1 -1 0 1.82126479E-04 -5.542E-10 -8.999E-10 :PUP004: 0 0 -2 -1.87471952E-03 3.885E-11 6.878E-10 :PUP005: 0 -2 0 -3.75090736E-03 2.682E-10 2.025E-09 :PUP006: 1 -1 -2 -3.46372763E-03 1.854E-10 1.525E-09 :PUP007: 1 -2 -1 -6.92804415E-03 4.352E-10 3.484E-09 :PUP008: 0 -2 -2 -7.14014599E-04 3.144E-10 7.240E-10 :PUP009: 2 -2 0 -3.57036663E-04 9.054E-11 1.222E-10 :PUP010: 0 -1 -3 2.62159225E-04 2.211E-10 5.014E-12 :PUP011: 0 -3 -1 2.62289446E-04 2.605E-10 1.863E-10 :PUP012: 1 -3 0 2.62218868E-04 2.149E-10 -1.717E-11 :PDN001: 0 0 0 1.98451991E-02 -6.856E-10 -1.299E-08 :PDN002: 0 -1 -1 -3.35538381E-03 1.435E-09 6.804E-09 :PDN003: 1 -1 0 -1.67864754E-03 1.188E-09 4.619E-09 :PDN004: 0 0 -2 -1.63924437E-03 -6.428E-10 -1.793E-10 :PDN005: 0 -2 0 -3.27901685E-03 -8.830E-10 7.014E-10 :PDN006: 1 -1 -2 -1.51118683E-03 -2.140E-10 -5.554E-10 :PDN007: 1 -2 -1 -3.02362975E-03 -1.883E-10 -5.513E-10 :PDN008: 0 -2 -2 -1.44763002E-04 2.125E-10 2.697E-10 :PDN009: 2 -2 0 -7.23404219E-05 3.987E-11 -1.046E-10 :PDN010: 0 -1 -3 -2.38959052E-04 -2.788E-10 -3.109E-10 :PDN011: 0 -3 -1 -2.38682259E-04 -3.020E-10 -2.916E-10 :PDN012: 1 -3 0 -2.38705905E-04 -3.465E-10 -4.735E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693202 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE109:109. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01214 *10**21 V / m**2 V20 TOT/SRF= 0.01051 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00607 0.00000 0.00000 -0.00607 0.00000 0.00000 0.00000 -0.00607 0.00000 0.00000 -0.00607 0.00000 0.00000 0.00000 0.01214 0.00000 0.00000 0.01214 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487596E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700877E-03 :DEN : DENSITY INTEGRAL = -1069.42598932 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 126 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889670 -3.3885308 -3.3884900 -0.0716587 0.3746338 :EIG00006: 0.3746590 0.3786274 0.4694056 0.4694615 2.2955448 :EIG00011: 2.2955513 2.3128082 2.7811676 2.7811884 2.8219795 :EIG00016: 2.9711847 2.9712052 3.3893069 3.3893111 3.4122610 :EIG00021: 4.1923567 5.1679089 5.1679096 5.1797204 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 167 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079797 -3.2074917 -3.2074635 -0.0437243 0.5145883 :EIG00006: 0.5146033 0.5190660 0.6455859 0.6456275 2.3073246 :EIG00011: 2.3073303 2.3229194 2.8192386 2.8192590 2.8881969 :EIG00016: 3.0179263 3.0179462 3.4287014 3.4287037 3.4528146 :EIG00021: 4.2309302 5.2221820 5.2221822 5.2352732 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390104 -3.4064980 -3.3508628 -3.2276471 -3.1955088 -3.1702454 -0.0716581 -0.0437237 0.3729676 0.3752197 0.3792127 0.4687269 0.4695003 0.5137005 0.5155048 0.5198908 0.6456762 0.6458251 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170075 1.00000000 :BAN00007: 7 -0.074963 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984461 :BAN00012: 12 0.415267 0.546696 0.99916610 :BAN00013: 13 0.459443 0.566677 0.95308864 :BAN00014: 14 0.471484 0.703260 0.80490122 :BAN00015: 15 0.478569 0.706676 0.23112674 :BAN00016: 16 0.517985 0.724586 0.01187269 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407986671 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004120 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107471 :SUM : SUM OF EIGENVALUES = -8.302399105 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60559 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60559 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170075 1.00000000 :BAN00007: 7 -0.074963 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984461 :BAN00012: 12 0.415267 0.546696 0.99916610 :BAN00013: 13 0.459443 0.566677 0.95308864 :BAN00014: 14 0.471484 0.703260 0.80490122 :BAN00015: 15 0.478569 0.706676 0.23112674 :BAN00016: 16 0.517985 0.724586 0.01187269 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407986671 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008024 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892530 :SUM : SUM OF EIGENVALUES = -8.511057576 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39587 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067913216 Ry :2S 001: 2S -59.055452775 Ry :2PP001: 2P* -50.845553548 Ry :2P 001: 2P -49.931338342 Ry :3S 001: 3S -5.867711773 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067540283 Ry :2S 001: 2S -58.963520732 Ry :2PP001: 2P* -50.775889755 Ry :2P 001: 2P -49.859829138 Ry :3S 001: 3S -5.681568973 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211400 0.000000 15215.134878 15222.346279 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.408 0.000 -256.325 -302.733 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017697 :OTO001: CHARGE SPHERE 1 UP = 13.613934 DN = 11.368369 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000008 DN = 0.0000013 TOT = 0.0000021 :DIS : CHARGE DISTANCE ( 0.000001 for atom 1 spin 2) 0.000004 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 2.712E-07 , 5.111E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 8.078E-05 , 3.606E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 15 2.27E-01 7.62E-01 3.82E-01 1.56E+00 3.11E-01 3.14E-01 1.14E-03 6.18E-01 16 2.76E-01 1.30E+00 3.82E-01 1.56E+00 5.43E-01 4.01E-01 1.10E-03 6.18E-01 17 2.60E-01 7.06E-01 3.82E-01 2.13E+00 2.64E-01 3.90E-01 1.39E-03 6.18E-01 18 2.94E-01 1.48E+00 3.82E-01 2.21E+00 1.02E-02 6.37E-01 1.59E-03 6.18E-01 19 2.49E-01 6.32E-01 3.82E-01 2.93E+00 5.26E-01 4.66E-01 1.70E-03 6.18E-01 20 2.69E-01 1.25E+00 3.82E-01 1.96E+00 7.95E-01 3.05E-01 6.88E-04 6.18E-01 21 2.47E-01 3.80E-01 3.82E-01 3.54E+00 8.22E-01 7.69E-01 2.20E-03 6.18E-01 22 2.81E-01 1.42E-02 8.47E-03 1.80E+01 1.13E+00 1.25E+00 1.36E-03 1.00E+00 23 3.00E-01 -1.00E+00 4.73E-01 -1.00E+01 1.00E+00 1.87E-01 2.77E-06 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1320E+01 0.8357E+00 0.1676E+01 0.1324E+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : SLambda= 0.9637522 Max 0.9637522 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 9.493380E+00 0.000000E+00 1.292244E+01 7.373862E+00 1.651183E+01 0.000000E+00 2 7.429324E-01 0.000000E+00 1.013934E+00 6.174355E-01 1.344187E+00 0.000000E+00 3 2.888456E-04 0.000000E+00 3.891109E-05 8.693612E-03 9.515164E-03 0.000000E+00 4 1.109879E-06 0.000000E+00 1.465655E-06 7.074500E-06 1.216809E-05 0.000000E+00 5 5.131485E-07 0.000000E+00 2.728417E-07 2.145951E-06 3.235698E-06 0.000000E+00 6 5.889857E-08 0.000000E+00 6.332732E-08 5.617318E-08 1.081437E-08 0.000000E+00 7 9.270164E-09 0.000000E+00 3.179312E-08 3.409254E-08 1.096827E-07 0.000000E+00 8 -4.380717E-08 0.000000E+00 1.267355E-08 6.516356E-09 6.010377E-08 0.000000E+00 :INFO : Singular value 1.651E+01 Weight 1.000E+00 Projection -1.039E-08 :INFO : Singular value 1.344E+00 Weight 1.000E+00 Projection 1.063E-05 :INFO : Singular value 9.525E-03 Weight 9.940E-01 Projection 8.375E-05 :INFO : Singular value 1.222E-05 Weight 2.746E-04 Projection -9.397E-08 :INFO : Singular value 3.231E-06 Weight 1.919E-05 Projection 1.730E-09 :INFO : Singular value 1.100E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.060E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.065E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.99/8 = 37.43 % :DLIM : Beta Active 7.237E-01 :TRUST: Step 1.25E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 88.52 RED 0.93 PRED 0.47 NEXT 0.31 BETA 0.72 :DIRP : |MSR1|= 3.917E-06 |PRATT|= 1.179E-05 ANGLE= 51.1 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 6.005E-06 |PRATT|= 1.223E-05 ANGLE= 54.3 DEGREES :MIX : MSE1 REGULARIZATION: 7.37E-04 GREED: 0.3000 Newton 1.00 0.491 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719644E-02 1.367E-09 -7.457E-09 :PUP002: 0 -1 -1 3.67085366E-04 -2.493E-09 -1.761E-09 :PUP003: 1 -1 0 1.82125354E-04 -1.125E-09 -6.759E-10 :PUP004: 0 0 -2 -1.87471944E-03 7.930E-11 7.289E-10 :PUP005: 0 -2 0 -3.75090691E-03 4.520E-10 1.801E-09 :PUP006: 1 -1 -2 -3.46372741E-03 2.161E-10 1.459E-09 :PUP007: 1 -2 -1 -6.92804348E-03 6.644E-10 3.220E-09 :PUP008: 0 -2 -2 -7.14014170E-04 4.284E-10 4.783E-10 :PUP009: 2 -2 0 -3.57036559E-04 1.039E-10 1.014E-10 :PUP010: 0 -1 -3 2.62159523E-04 2.987E-10 -9.317E-11 :PUP011: 0 -3 -1 2.62289832E-04 3.864E-10 2.342E-11 :PUP012: 1 -3 0 2.62219153E-04 2.845E-10 -1.064E-10 :PDN001: 0 0 0 1.98451951E-02 -3.919E-09 -1.252E-08 :PDN002: 0 -1 -1 -3.35537878E-03 5.025E-09 6.175E-09 :PDN003: 1 -1 0 -1.67864448E-03 3.058E-09 3.637E-09 :PDN004: 0 0 -2 -1.63924492E-03 -5.536E-10 3.299E-10 :PDN005: 0 -2 0 -3.27901753E-03 -6.869E-10 1.131E-09 :PDN006: 1 -1 -2 -1.51118779E-03 -9.507E-10 -3.382E-10 :PDN007: 1 -2 -1 -3.02363133E-03 -1.581E-09 -4.035E-10 :PDN008: 0 -2 -2 -1.44762905E-04 9.696E-11 1.137E-10 :PDN009: 2 -2 0 -7.23404685E-05 -4.657E-11 -7.521E-11 :PDN010: 0 -1 -3 -2.38959383E-04 -3.310E-10 -1.275E-10 :PDN011: 0 -3 -1 -2.38682582E-04 -3.228E-10 -8.676E-11 :PDN012: 1 -3 0 -2.38706316E-04 -4.105E-10 -1.990E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693202 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE110:110. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53738E+00 :EFG001: EFG = 0.01214 *10**21 V / m**2 V20 TOT/SRF= 0.01051 0.00005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00607 0.00000 0.00000 -0.00607 0.00000 0.00000 0.00000 -0.00607 0.00000 0.00000 -0.00607 0.00000 0.00000 0.00000 0.01214 0.00000 0.00000 0.01214 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3487596E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700880E-03 :DEN : DENSITY INTEGRAL = -1069.42598785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22257 -0.22257 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.44519 -0.44519 :VZERO:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :VZERY:v0,v0c,v0x -1.18947 -0.44519 -0.74428 v5,v5c,v5x -1.18947 -0.44519 -0.74428 :VZERX:v0,v0c,v0x -0.78913 0.00000 -0.78913 v5,v5c,v5x -0.78913 0.00000 -0.78913 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3889669 -3.3885308 -3.3884900 -0.0716588 0.3746339 :EIG00006: 0.3746590 0.3786274 0.4694056 0.4694615 2.2955447 :EIG00011: 2.2955512 2.3128081 2.7811675 2.7811883 2.8219795 :EIG00016: 2.9711847 2.9712051 3.3893069 3.3893110 3.4122610 :EIG00021: 4.1923566 5.1679088 5.1679095 5.1797204 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3408 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3408 APW+lo :E1_0001: E( 1)= -3.2309 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 130 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.77 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2079799 -3.2074918 -3.2074637 -0.0437243 0.5145882 :EIG00006: 0.5146031 0.5190659 0.6455858 0.6456274 2.3073246 :EIG00011: 2.3073302 2.3229194 2.8192386 2.8192589 2.8881969 :EIG00016: 3.0179263 3.0179462 3.4287013 3.4287036 3.4528145 :EIG00021: 4.2309301 5.2221819 5.2221821 5.2352731 ******************************************************** :KPT : NUMBER OF K-POINTS: 1984 Potential not averaged when calculating dV/dr 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.03333 0.03333 0.03333 1 MATRIX SIZE= 48 WEIGHT= 8.00 EIGENVALUES ARE: -3.4390104 -3.4064979 -3.3508628 -3.2276473 -3.1955090 -3.1702455 -0.0716582 -0.0437237 0.3729676 0.3752197 0.3792127 0.4687269 0.4695003 0.5137004 0.5155047 0.5198907 0.6456761 0.6458250 ******************************************************** :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170076 1.00000000 :BAN00007: 7 -0.074963 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984460 :BAN00012: 12 0.415267 0.546696 0.99916609 :BAN00013: 13 0.459442 0.566677 0.95308855 :BAN00014: 14 0.471484 0.703260 0.80490125 :BAN00015: 15 0.478568 0.706676 0.23112670 :BAN00016: 16 0.517985 0.724585 0.01187279 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407986542 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6146 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2046 3.1877 4.2005 0.0160 1.0626 2.1252 0.0000 0.8825 0.8116 0.8828 1.6233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.4002 0.0001 -3.3967 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2044 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3896 :VZZ001: EFG INSIDE SPHERE 1 = 0.004122 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107469 :SUM : SUM OF EIGENVALUES = -8.302399221 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55435 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72478 in Band of energy 0.60559 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.60559 ATOM= 1 L= 2 :GAP (global) : 0.0 Ry = 0.0 eV (metal) :GAP (this spin): 0.0 Ry = 0.0 eV (metal) Bandranges (emin - emax) and occupancy: :BAN00006: 6 -3.192512 -3.170076 1.00000000 :BAN00007: 7 -0.074963 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308415 0.437425 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984460 :BAN00012: 12 0.415267 0.546696 0.99916609 :BAN00013: 13 0.459442 0.566677 0.95308855 :BAN00014: 14 0.471484 0.703260 0.80490125 :BAN00015: 15 0.478568 0.706676 0.23112670 :BAN00016: 16 0.517985 0.724585 0.01187279 :BAN00017: 17 0.566440 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112777 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499552 0.00000000 Energy to separate low and high energystates: -0.12496 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407986542 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3690 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2175 1.9253 0.0115 1.0725 2.1451 0.0000 0.2781 0.4565 0.2782 0.9126 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.2203 0.0005 -3.2173 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2109 0.2213 0.2263 0.3855 1.9246 0.4303 0.0113 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.008024 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892530 :SUM : SUM OF EIGENVALUES = -8.511058130 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39586 in Band of energy 0.32400 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32400 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067913255 Ry :2S 001: 2S -59.055452802 Ry :2PP001: 2P* -50.845553583 Ry :2P 001: 2P -49.931338377 Ry :3S 001: 3S -5.867711747 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067540320 Ry :2S 001: 2S -58.963520857 Ry :2PP001: 2P* -50.775889863 Ry :2P 001: 2P -49.859829247 Ry :3S 001: 3S -5.681569137 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999337 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.211400 0.000000 15215.134878 15222.346278 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.407 0.000 -256.325 -302.732 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017697 :OTO001: CHARGE SPHERE 1 UP = 13.613933 DN = 11.368370 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000001 DN = 0.0000005 TOT = 0.0000005 :DIS : CHARGE DISTANCE ( 0.000000 for atom 1 spin 2) 0.000001 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 2.209E-07 , 4.163E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 2.594E-05 , 1.158E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 16 2.76E-01 1.30E+00 3.82E-01 1.56E+00 5.43E-01 4.01E-01 1.10E-03 6.18E-01 17 2.60E-01 7.06E-01 3.82E-01 2.13E+00 2.64E-01 3.90E-01 1.39E-03 6.18E-01 18 2.94E-01 1.48E+00 3.82E-01 2.21E+00 1.02E-02 6.37E-01 1.59E-03 6.18E-01 19 2.49E-01 6.32E-01 3.82E-01 2.93E+00 5.26E-01 4.66E-01 1.70E-03 6.18E-01 20 2.69E-01 1.25E+00 3.82E-01 1.96E+00 7.95E-01 3.05E-01 6.88E-04 6.18E-01 21 2.47E-01 3.80E-01 3.82E-01 3.54E+00 8.22E-01 7.69E-01 2.20E-03 6.18E-01 22 2.81E-01 1.42E-02 8.47E-03 1.80E+01 1.13E+00 1.25E+00 1.36E-03 1.00E+00 23 3.00E-01 9.29E-01 4.73E-01 1.25E+01 9.64E-01 1.87E-01 2.77E-06 1.00E+00 24 3.00E-01 -1.00E+00 3.11E-01 -1.00E+01 1.00E+00 4.91E-01 6.00E-06 7.24E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1386E+01 0.7958E+00 0.1611E+01 0.1402E+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : SLambda= 1.1138083 Max 1.1138083 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.331344E+00 0.000000E+00 1.210398E+01 6.160288E+00 1.538882E+01 0.000000E+00 2 2.411546E+00 0.000000E+00 3.257679E+00 1.831577E+00 4.568191E+00 0.000000E+00 3 1.468891E-03 0.000000E+00 9.037848E-04 5.566605E-03 5.916377E-03 0.000000E+00 4 4.114260E-05 0.000000E+00 6.974488E-06 2.563231E-03 4.264305E-03 0.000000E+00 5 1.051008E-06 0.000000E+00 1.183583E-06 2.845115E-06 5.182816E-06 0.000000E+00 6 2.531536E-07 0.000000E+00 2.331172E-07 2.076477E-06 3.509138E-06 0.000000E+00 7 -9.249846E-08 0.000000E+00 3.928277E-08 3.921872E-08 8.197347E-08 0.000000E+00 8 5.153241E-08 0.000000E+00 2.421581E-08 2.949044E-09 3.597149E-09 0.000000E+00 :INFO : Singular value 1.539E+01 Weight 1.000E+00 Projection 2.410E-08 :INFO : Singular value 4.567E+00 Weight 1.000E+00 Projection 2.695E-06 :INFO : Singular value 5.985E-03 Weight 9.895E-01 Projection -8.793E-05 :INFO : Singular value 4.217E-03 Weight 9.791E-01 Projection 1.961E-06 :INFO : Singular value 5.194E-06 Weight 7.110E-05 Projection 1.654E-08 :INFO : Singular value 3.506E-06 Weight 3.238E-05 Projection 3.042E-09 :INFO : Singular value 8.223E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.580E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.97/8 = 49.61 % :DLIM : Beta Active 6.513E-01 :TRUST: Step 9.64E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 73.09 RED 0.78 PRED 0.31 NEXT 0.36 BETA 0.65 :DIRP : |MSR1|= 1.197E-06 |PRATT|= 7.931E-06 ANGLE= 58.5 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 1.764E-06 |PRATT|= 7.999E-06 ANGLE= 66.3 DEGREES :MIX : MSE1 REGULARIZATION: 6.16E-04 GREED: 0.3000 Newton 1.00 0.221 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524151 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613932 DN = 11.368370 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24556 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719649E-02 5.090E-10 -7.530E-09 :PUP002: 0 -1 -1 3.67084665E-04 -7.004E-10 -3.572E-10 :PUP003: 1 -1 0 1.82124988E-04 -3.669E-10 -2.211E-10 :PUP004: 0 0 -2 -1.87471938E-03 6.192E-11 7.254E-10 :PUP005: 0 -2 0 -3.75090680E-03 1.125E-10 1.378E-09 :PUP006: 1 -1 -2 -3.46372731E-03 1.026E-10 1.378E-09 :PUP007: 1 -2 -1 -6.92804324E-03 2.418E-10 2.776E-09 :PUP008: 0 -2 -2 -7.14014083E-04 8.677E-11 2.032E-10 :PUP009: 2 -2 0 -3.57036516E-04 4.298E-11 1.121E-10 :PUP010: 0 -1 -3 2.62159615E-04 9.199E-11 -1.588E-10 :PUP011: 0 -3 -1 2.62289930E-04 9.844E-11 -1.555E-10 :PUP012: 1 -3 0 2.62219244E-04 9.133E-11 -1.551E-10 :PDN001: 0 0 0 1.98451936E-02 -1.541E-09 -9.363E-09 :PDN002: 0 -1 -1 -3.35537695E-03 1.834E-09 3.208E-09 :PDN003: 1 -1 0 -1.67864365E-03 8.360E-10 1.320E-09 :PDN004: 0 0 -2 -1.63924497E-03 -4.858E-11 6.262E-10 :PDN005: 0 -2 0 -3.27901770E-03 -1.683E-10 1.052E-09 :PDN006: 1 -1 -2 -1.51118800E-03 -2.179E-10 4.782E-10 :PDN007: 1 -2 -1 -3.02363178E-03 -4.543E-10 8.374E-10 :PDN008: 0 -2 -2 -1.44762902E-04 3.306E-12 8.915E-11 :PDN009: 2 -2 0 -7.23404644E-05 4.120E-12 5.927E-11 :PDN010: 0 -1 -3 -2.38959452E-04 -6.878E-11 3.351E-11 :PDN011: 0 -3 -1 -2.38682639E-04 -5.655E-11 6.272E-11 :PDN012: 1 -3 0 -2.38706375E-04 -5.917E-11 7.261E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693201