:LABEL1: Calculations in /home/jaro/wdat17/FeMD001/Fe30M100 :LABEL2: on ohre at Thu Nov 9 00:50:42 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|| 1.00 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 = -0.00112 *10**21 V / m**2 V20 TOT/SRF= -0.00097 -0.00097 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 0.00056 0.00000 0.00000 0.00056 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 0.00056 0.00000 0.00000 0.00000 -0.00112 0.00000 0.00000 -0.00112 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 0.5660635E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4394924E-03 :DEN : DENSITY INTEGRAL = -1075.17058928 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.26517 -0.26517 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.26517 -0.26517 :VZERO:v0,v0c,v0x -1.17266 -0.26517 -0.90749 v5,v5c,v5x -1.17266 -0.26517 -0.90749 :VZERY:v0,v0c,v0x -1.17266 -0.26517 -0.90749 v5,v5c,v5x -1.17266 -0.26517 -0.90749 :VZERX:v0,v0c,v0x -1.16756 -0.26007 -0.90749 v5,v5c,v5x -1.16756 -0.26007 -0.90749 :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 2 175 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: -3.1763547 -3.1758584 -3.1758170 -0.0421088 0.5376340 :EIG00006: 0.5376469 0.5422367 0.6589457 0.6592122 2.3095216 :EIG00011: 2.3096921 2.3247507 2.8211430 2.8220017 2.8901937 :EIG00016: 3.0202061 3.0209454 3.4424938 3.4425420 3.4654815 :EIG00021: 4.2372723 5.2263457 5.2270775 5.2400398 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 190 LOCAL ORBITAL :E2_0001: E( 2)= 0.4183 E(BOTTOM)= 0.418 E(TOP)= -200.000 0 -1 94 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: -2.9952419 -2.9947174 -2.9946752 0.0687636 0.7030415 :EIG00006: 0.7030897 0.7079664 0.8310071 0.8313294 2.4175661 :EIG00011: 2.4178147 2.4285364 2.9651673 2.9658762 3.0305939 :EIG00016: 3.1730382 3.1737268 3.7750828 3.7751886 3.7867213 :EIG00021: 4.3585271 5.3632754 5.3637215 5.3784541 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.207028 -3.175862 1.00000000 :BAN00002: 2 -3.198590 -3.175858 1.00000000 :BAN00003: 3 -3.198205 -3.175651 1.00000000 :BAN00004: 4 -0.045447 0.433383 1.00000000 :BAN00005: 5 0.330524 0.545064 1.00000000 :BAN00006: 6 0.429778 0.733513 0.99910895 :BAN00007: 7 0.539322 0.733759 0.99770270 :BAN00008: 8 0.589487 0.756162 0.85339911 :BAN00009: 9 0.654826 1.267219 0.24761105 :BAN00010: 10 1.127135 2.313512 0.00000000 :BAN00011: 11 1.251875 2.326273 0.00000000 :BAN00012: 12 1.339288 2.393028 0.00000000 :BAN00013: 13 1.837491 3.331623 0.00000000 :BAN00014: 14 2.070457 3.331623 0.00000000 Energy to separate low and high energystates: -0.09545 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7203357963 :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 = 7.4855 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2253 3.2567 3.9750 0.0218 1.0856 2.1711 0.0000 0.8508 0.7576 0.8508 1.5158 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 -3.1889 0.0006 -3.1896 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: 0.2249 0.2493 0.2654 0.4252 3.9743 0.5567 0.0217 0.5437 :VZZ001: EFG INSIDE SPHERE 1 = -0.004017 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.097822 :SUM : SUM OF EIGENVALUES = -6.929166306 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.33052 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. 3.15741 in Band of energy 0.78302 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.16 in Band of energy 0.78302 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 -2.994723 1.00000000 :BAN00002: 2 -3.018541 -2.994717 1.00000000 :BAN00003: 3 -3.018057 -2.994525 1.00000000 :BAN00004: 4 0.065412 0.578394 1.00000000 :BAN00005: 5 0.474502 0.708146 1.00000000 :BAN00006: 6 0.575792 0.912707 0.89678850 :BAN00007: 7 0.704910 0.912976 0.00538347 :BAN00008: 8 0.753428 0.937617 0.00000000 :BAN00009: 9 0.826586 1.408563 0.00000000 :BAN00010: 10 1.284325 2.418815 0.00000000 :BAN00011: 11 1.391566 2.447732 0.00000000 :BAN00012: 12 1.461449 2.524335 0.00000000 Energy to separate low and high energystates: 0.01541 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7203357963 :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 = 5.3191 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2200 3.2539 1.8279 0.0136 1.0846 2.1693 0.0000 0.2684 0.4305 0.2684 0.8609 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 0.0007 -3.0090 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: 0.2200 0.3507 0.2634 0.5362 1.8274 0.5968 0.0134 0.6143 :VZZ001: EFG INSIDE SPHERE 1 = 0.004735 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.902172 :SUM : SUM OF EIGENVALUES = -7.416899375 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 5.13 in Band of energy 0.76392 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. 5.23887 in Band of energy 0.75302 ATOM= 1 L= 2 :WARN : QTL-B value eq. 5.24 in Band of energy 0.75302 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.800906535 Ry :2S 001: 2S -58.768552988 Ry :2PP001: 2P* -50.560714325 Ry :2P 001: 2P -49.646370186 Ry :3S 001: 3S -5.647401272 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.798724090 Ry :2S 001: 2S -58.680659408 Ry :2PP001: 2P* -50.493755032 Ry :2P 001: 2P -49.577671958 Ry :3S 001: 3S -5.462893428 Ry :CINT001 Core Integral Atom 1 Up 5.999318 Dn 5.999283 Total 11.998601 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.808656 0.000000 15213.603911 15221.412567 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 44.465 0.000 -286.386 -241.921 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.612333 DN = 0.583072 TOT = 1.195405 :NTO001: CHARGE SPHERE 1 UP = 13.484800 DN = 11.318379 TOT = 24.803179 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99858 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.580817 DN = 0.303395 TOT = 0.884212 :OTO001: CHARGE SPHERE 1 UP = 13.919637 DN = 11.196866 TOT = 25.116503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00072 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.5509693 DN = 0.3847177 TOT = 0.9356870 :DIS : CHARGE DISTANCE ( 0.550969 for atom 1 spin 1) 1.871374 ****************************************************** * 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 89.73047 RMS 5.287E+01 , 2.346E+00 % INFO: Reducing dbase 2.50000E-02 1.87137E+00 1.82751E-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 1.82751E-02 1.87137E+00 1.33592E-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 = 0.307285 TOT = 0.888114 :CTO001: CHARGE SPHERE 1 UP = 13.913228 DN = 11.198657 TOT = 25.111886 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 = 2.98812 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.70460255E-02 -1.810E-04 -1.228E-02 :PUP002: 0 -1 -1 2.26439078E-02 -3.523E-04 -2.390E-02 :PUP003: 1 0 -1 2.26441330E-02 -3.520E-04 -2.389E-02 :PUP004: 1 -1 0 2.26441192E-02 -3.521E-04 -2.389E-02 :PUP005: 0 0 -2 2.56490002E-03 -6.981E-05 -4.737E-03 :PUP006: 0 -2 0 2.56488876E-03 -6.982E-05 -4.738E-03 :PUP007: 2 0 0 2.56491717E-03 -6.979E-05 -4.736E-03 :PUP008: 1 -1 -2 1.83005176E-03 -8.106E-05 -5.500E-03 :PUP009: 1 -2 -1 1.83004296E-03 -8.107E-05 -5.501E-03 :PUP010: 2 -1 -1 1.83001343E-03 -8.110E-05 -5.503E-03 :PUP011: 0 -2 -2 -4.02188853E-05 -3.851E-06 -2.613E-04 :PUP012: 2 0 -2 -4.02799224E-05 -3.912E-06 -2.655E-04 :PDN001: 0 0 0 1.92610853E-02 3.608E-05 2.448E-03 :PDN002: 0 -1 -1 1.14402769E-02 -2.048E-04 -1.390E-02 :PDN003: 1 0 -1 1.14405936E-02 -2.045E-04 -1.388E-02 :PDN004: 1 -1 0 1.14405859E-02 -2.045E-04 -1.388E-02 :PDN005: 0 0 -2 1.29524818E-03 -4.413E-05 -2.994E-03 :PDN006: 0 -2 0 1.29525628E-03 -4.412E-05 -2.994E-03 :PDN007: 2 0 0 1.29521163E-03 -4.417E-05 -2.997E-03 :PDN008: 1 -1 -2 8.29885066E-04 -3.475E-05 -2.358E-03 :PDN009: 1 -2 -1 8.29880436E-04 -3.475E-05 -2.358E-03 :PDN010: 2 -1 -1 8.29907728E-04 -3.472E-05 -2.356E-03 :PDN011: 0 -2 -2 -7.13163527E-05 6.073E-08 4.121E-06 :PDN012: 2 0 -2 -7.13425258E-05 3.456E-08 2.345E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.17834633 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|| 1.00 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 = -0.00109 *10**21 V / m**2 V20 TOT/SRF= -0.00095 -0.00095 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 0.00055 0.00000 0.00000 0.00055 0.00000 0.00000 0.00000 0.00055 0.00000 0.00000 0.00055 0.00000 0.00000 0.00000 -0.00109 0.00000 0.00000 -0.00109 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 0.5569937E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4301048E-03 :DEN : DENSITY INTEGRAL = -1074.86379854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.26478 -0.26478 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.26478 -0.26478 :VZERO:v0,v0c,v0x -1.17101 -0.26478 -0.90623 v5,v5c,v5x -1.17101 -0.26478 -0.90623 :VZERY:v0,v0c,v0x -1.17101 -0.26478 -0.90623 v5,v5c,v5x -1.17101 -0.26478 -0.90623 :VZERX:v0,v0c,v0x -1.16598 -0.25975 -0.90623 v5,v5c,v5x -1.16598 -0.25975 -0.90623 :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 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.5458 E(BOTTOM)= 0.258 E(TOP)= 0.833 0 1 133 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: -3.1863407 -3.1858473 -3.1858069 -0.0431964 0.5301607 :EIG00006: 0.5301727 0.5347290 0.6505883 0.6508488 2.3079681 :EIG00011: 2.3081344 2.3232399 2.8172869 2.8181126 2.8819658 :EIG00016: 3.0139562 3.0147024 3.4391363 3.4391845 3.4616174 :EIG00021: 4.2230807 5.1995620 5.2002823 5.2123779 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 191 LOCAL ORBITAL :E2_0001: E( 2)= 0.5136 E(BOTTOM)= 0.412 E(TOP)= -200.000 0 -1 84 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: -3.0054010 -3.0048801 -3.0048387 0.0664234 0.6949091 :EIG00006: 0.6949578 0.6997848 0.8216191 0.8219325 2.4133565 :EIG00011: 2.4136103 2.4255528 2.9497808 2.9504992 3.0175005 :EIG00016: 3.1541644 3.1548228 3.6950131 3.6951103 3.7102011 :EIG00021: 4.3428753 5.3335696 5.3340062 5.3475172 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.216824 -3.185851 1.00000000 :BAN00002: 2 -3.208452 -3.185847 1.00000000 :BAN00003: 3 -3.208072 -3.185638 1.00000000 :BAN00004: 4 -0.046532 0.428111 1.00000000 :BAN00005: 5 0.325269 0.537836 1.00000000 :BAN00006: 6 0.425340 0.724677 0.99913548 :BAN00007: 7 0.531830 0.724921 0.99780334 :BAN00008: 8 0.581970 0.747154 0.85483011 :BAN00009: 9 0.646513 1.265270 0.24705914 :BAN00010: 10 1.121916 2.311993 0.00000000 :BAN00011: 11 1.247077 2.324645 0.00000000 :BAN00012: 12 1.336725 2.390469 0.00000000 :BAN00013: 13 1.832679 3.328538 0.00000000 :BAN00014: 14 2.065454 3.328538 0.00000000 Energy to separate low and high energystates: -0.09653 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7120445998 :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: 0.2244 3.2537 3.9855 0.0214 1.0846 2.1691 0.0000 0.8519 0.7603 0.8519 1.5213 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 -3.1988 0.0004 -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: 0.2240 0.2462 0.2625 0.4208 3.9849 0.5495 0.0214 0.5370 :VZZ001: EFG INSIDE SPHERE 1 = -0.004775 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.098828 :SUM : SUM OF EIGENVALUES = -6.990792538 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.39 in Band of energy 0.32527 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. 3.15687 in Band of energy 0.77506 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.16 in Band of energy 0.77506 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 -3.037413 -3.004886 1.00000000 :BAN00002: 2 -3.028567 -3.004880 1.00000000 :BAN00003: 3 -3.028102 -3.004686 1.00000000 :BAN00004: 4 0.063074 0.572647 1.00000000 :BAN00005: 5 0.468971 0.700261 1.00000000 :BAN00006: 6 0.569761 0.901622 0.89585062 :BAN00007: 7 0.696752 0.901885 0.00532131 :BAN00008: 8 0.745392 0.925993 0.00000000 :BAN00009: 9 0.817260 1.395628 0.00000000 :BAN00010: 10 1.272656 2.415363 0.00000000 :BAN00011: 11 1.388016 2.439398 0.00000000 :BAN00012: 12 1.457749 2.509351 0.00000000 Energy to separate low and high energystates: 0.01307 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.7120445998 :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 = 5.3225 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2194 3.2517 1.8346 0.0134 1.0839 2.1677 0.0000 0.2697 0.4315 0.2701 0.8632 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 -3.0185 0.0007 -3.0190 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: 0.2191 0.3471 0.2611 0.5314 1.8336 0.5903 0.0132 0.6080 :VZZ001: EFG INSIDE SPHERE 1 = 0.004385 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.901173 :SUM : SUM OF EIGENVALUES = -7.464074609 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.84 in Band of energy 0.75572 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. 2.83943 in Band of energy 0.75572 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.84 in Band of energy 0.75572 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.818514034 Ry :2S 001: 2S -58.785455051 Ry :2PP001: 2P* -50.577807742 Ry :2P 001: 2P -49.663444775 Ry :3S 001: 3S -5.657849740 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.816359061 Ry :2S 001: 2S -58.697647424 Ry :2PP001: 2P* -50.510920393 Ry :2P 001: 2P -49.594819690 Ry :3S 001: 3S -5.473506652 Ry :CINT001 Core Integral Atom 1 Up 5.999323 Dn 5.999287 Total 11.998610 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.760419 0.000000 15213.750693 15221.511112 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 39.294 0.000 -285.953 -246.659 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.606870 DN = 0.578718 TOT = 1.185588 :NTO001: CHARGE SPHERE 1 UP = 13.491274 DN = 11.321737 TOT = 24.813012 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99860 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.580829 DN = 0.307285 TOT = 0.888114 :OTO001: CHARGE SPHERE 1 UP = 13.913228 DN = 11.198657 TOT = 25.111886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.5184631 DN = 0.3581357 TOT = 0.8765989 :DIS : CHARGE DISTANCE ( 0.518463 for atom 1 spin 1) 1.753198 ****************************************************** * 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 0.84387 RMS 4.389E-01 , 5.857E+01 % :CHARG: CLM CHARGE /ATOM 89.72398 RMS 5.109E+01 , 2.268E+00 % INFO: Reducing dbase 2.00000E-02 1.75320E+00 1.51048E-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 3.12E-02 1.00E+00 :DIRM : MEMORY 1/12 RESCALE 8.32 :MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.0368 Expand 2.50 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.581794 DN = 0.315556 TOT = 0.897350 :CTO001: CHARGE SPHERE 1 UP = 13.900411 DN = 11.202239 TOT = 25.102650 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.26624 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.69817 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.96441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.66840135E-02 -3.620E-04 -1.228E-02 :PUP002: 0 -1 -1 2.19393721E-02 -7.045E-04 -2.350E-02 :PUP003: 1 0 -1 2.19400477E-02 -7.041E-04 -2.349E-02 :PUP004: 1 -1 0 2.19400062E-02 -7.041E-04 -2.349E-02 :PUP005: 0 0 -2 2.42527622E-03 -1.396E-04 -4.655E-03 :PUP006: 0 -2 0 2.42524245E-03 -1.396E-04 -4.655E-03 :PUP007: 2 0 0 2.42532766E-03 -1.396E-04 -4.654E-03 :PUP008: 1 -1 -2 1.66793245E-03 -1.621E-04 -5.411E-03 :PUP009: 1 -2 -1 1.66790604E-03 -1.621E-04 -5.412E-03 :PUP010: 2 -1 -1 1.66781746E-03 -1.622E-04 -5.413E-03 :PUP011: 0 -2 -2 -4.79213181E-05 -7.702E-06 -2.600E-04 :PUP012: 2 0 -2 -4.81044293E-05 -7.825E-06 -2.639E-04 :PDN001: 0 0 0 1.93332517E-02 7.217E-05 2.274E-03 :PDN002: 0 -1 -1 1.10306550E-02 -4.096E-04 -1.365E-02 :PDN003: 1 0 -1 1.10316050E-02 -4.090E-04 -1.363E-02 :PDN004: 1 -1 0 1.10315820E-02 -4.090E-04 -1.363E-02 :PDN005: 0 0 -2 1.20698363E-03 -8.826E-05 -2.939E-03 :PDN006: 0 -2 0 1.20700795E-03 -8.825E-05 -2.938E-03 :PDN007: 2 0 0 1.20687398E-03 -8.834E-05 -2.941E-03 :PDN008: 1 -1 -2 7.60390617E-04 -6.949E-05 -2.328E-03 :PDN009: 1 -2 -1 7.60376725E-04 -6.950E-05 -2.328E-03 :PDN010: 2 -1 -1 7.60458604E-04 -6.945E-05 -2.326E-03 :PDN011: 0 -2 -2 -7.11948962E-05 1.215E-07 1.111E-06 :PDN012: 2 0 -2 -7.12734154E-05 6.911E-08 -5.325E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.17325471 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|| 1.00 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 = -0.00103 *10**21 V / m**2 V20 TOT/SRF= -0.00089 -0.00091 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 0.00052 0.00000 0.00000 0.00052 0.00000 0.00000 0.00000 0.00052 0.00000 0.00000 0.00052 0.00000 0.00000 0.00000 -0.00103 0.00000 0.00000 -0.00103 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 0.5393408E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4122184E-03 :DEN : DENSITY INTEGRAL = -1074.27320851 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.26439 -0.26439 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.26439 -0.26439 :VZERO:v0,v0c,v0x -1.16872 -0.26439 -0.90433 v5,v5c,v5x -1.16872 -0.26439 -0.90433 :VZERY:v0,v0c,v0x -1.16872 -0.26439 -0.90433 v5,v5c,v5x -1.16872 -0.26439 -0.90433 :VZERX:v0,v0c,v0x -1.16384 -0.25952 -0.90433 v5,v5c,v5x -1.16384 -0.25952 -0.90433 :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 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5309 E(BOTTOM)= 0.247 E(TOP)= 0.815 0 1 132 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: -3.2054799 -3.2049924 -3.2049541 -0.0445266 0.5160347 :EIG00006: 0.5160450 0.5205351 0.6346909 0.6349398 2.3080697 :EIG00011: 2.3082286 2.3235862 2.8149675 2.8157567 2.8772478 :EIG00016: 3.0105824 3.0113128 3.4344476 3.4344945 3.4570494 :EIG00021: 4.2207304 5.1966510 5.1973502 5.2093483 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 187 LOCAL ORBITAL :E2_0001: E( 2)= 0.6977 E(BOTTOM)= 0.400 E(TOP)= 0.996 0 1 125 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: -3.0248825 -3.0243693 -3.0243295 0.0626588 0.6799205 :EIG00006: 0.6799694 0.6847261 0.8051969 0.8054952 2.4085090 :EIG00011: 2.4087714 2.4231460 2.9259879 2.9267344 3.0036261 :EIG00016: 3.1290499 3.1296348 3.5557126 3.5557981 3.5782863 :EIG00021: 4.3376798 5.3258743 5.3262882 5.3392683 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.204998 1.00000000 :BAN00002: 2 -3.227322 -3.204992 1.00000000 :BAN00003: 3 -3.226955 -3.204782 1.00000000 :BAN00004: 4 -0.047858 0.418304 1.00000000 :BAN00005: 5 0.315538 0.524174 1.00000000 :BAN00006: 6 0.416274 0.707840 0.99922267 :BAN00007: 7 0.517668 0.708080 0.99801822 :BAN00008: 8 0.567703 0.731307 0.85861342 :BAN00009: 9 0.630698 1.262635 0.24617201 :BAN00010: 10 1.112593 2.312241 0.00000000 :BAN00011: 11 1.238623 2.324626 0.00000000 :BAN00012: 12 1.333339 2.388787 0.00000000 :BAN00013: 13 1.824056 3.328849 0.00000000 :BAN00014: 14 2.061243 3.328849 0.00000000 Energy to separate low and high energystates: -0.09786 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6963987939 :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 = 7.5060 (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 0.0208 1.0826 2.1653 0.0000 0.8543 0.7665 0.8544 1.5331 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 2.9915 -3.2178 0.0004 -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: 0.2225 0.2414 0.2563 0.4127 4.0076 0.5358 0.0206 0.5242 :VZZ001: EFG INSIDE SPHERE 1 = -0.005280 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.102026 :SUM : SUM OF EIGENVALUES = -7.106698339 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. 3.11551 in Band of energy 0.75850 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.12 in Band of energy 0.75850 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 -3.056512 -3.024377 1.00000000 :BAN00002: 2 -3.047759 -3.024369 1.00000000 :BAN00003: 3 -3.047339 -3.024173 1.00000000 :BAN00004: 4 0.059313 0.561972 1.00000000 :BAN00005: 5 0.458919 0.685753 1.00000000 :BAN00006: 6 0.558534 0.882849 0.89295953 :BAN00007: 7 0.681725 0.883106 0.00500973 :BAN00008: 8 0.730896 0.906519 0.00000000 :BAN00009: 9 0.800904 1.376146 0.00000000 :BAN00010: 10 1.254864 2.412012 0.00000000 :BAN00011: 11 1.376487 2.426448 0.00000000 :BAN00012: 12 1.452353 2.500176 0.00000000 Energy to separate low and high energystates: 0.00931 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6963987939 :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 = 5.3282 (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 3.2471 1.8462 0.0132 1.0824 2.1648 0.0000 0.2728 0.4334 0.2730 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 2.9907 -3.0378 0.0007 -3.0383 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: 0.2179 0.3409 0.2563 0.5227 1.8457 0.5781 0.0129 0.5961 :VZZ001: EFG INSIDE SPHERE 1 = 0.004234 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.897970 :SUM : SUM OF EIGENVALUES = -7.553903030 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.66 in Band of energy 0.45882 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. 2.70422 in Band of energy 0.41750 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.70 in Band of energy 0.41750 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.852860158 Ry :2S 001: 2S -58.818390160 Ry :2PP001: 2P* -50.611125621 Ry :2P 001: 2P -49.696724996 Ry :3S 001: 3S -5.677884901 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.850760130 Ry :2S 001: 2S -58.730754495 Ry :2PP001: 2P* -50.544382197 Ry :2P 001: 2P -49.628246234 Ry :3S 001: 3S -5.493871063 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 7.691936 0.000000 15214.043976 15221.735912 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 36.422 0.000 -285.098 -248.676 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.595874 DN = 0.569985 TOT = 1.165859 :NTO001: CHARGE SPHERE 1 UP = 13.505477 DN = 11.327277 TOT = 24.832754 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99861 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.581794 DN = 0.315556 TOT = 0.897350 :OTO001: CHARGE SPHERE 1 UP = 13.900411 DN = 11.202239 TOT = 25.102650 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.4515850 DN = 0.3223633 TOT = 0.7739482 :DIS : CHARGE DISTANCE ( 0.451585 for atom 1 spin 1) 1.547896 ****************************************************** * 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 89.71105 RMS 4.769E+01 , 2.118E+00 % INFO: Reducing dbase 2.00000E-02 1.54790E+00 1.60753E-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 3.12E-02 1.00E+00 3 3.68E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.68E-02 1.07E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.4826E+00 0.1991E+00 0.4829E+00 0.4829E+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 -7.771561E-16 0.000000E+00 4.658400E-01 1.997614E+00 2.396669E-03 0.000000E+00 2 7.554612E-01 0.000000E+00 2.775558E-17 2.385733E-03 2.186469E+00 0.000000E+00 :INFO : Singular value 2.186E+00 Weight 1.000E+00 Projection 1.525E+00 :INFO : Singular value 2.397E-03 Weight 9.931E-01 Projection -1.005E+01 :RANK : ACTIVE 1.99/2 = 99.66 % :TRUST: Step 1.13E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.012E+01 Increment 7.276E-12 Iterations 126 DMIX 0.0179 :INFOA: Angle SubSpace to MSR1 2.02 :DIRM : MEMORY 2/12 RESCALE 8.18 RED 0.95 PRED 1.00 NEXT 0.85 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 2.243E-01 |PRATT|= 1.964E+00 ANGLE= 0.7 DEGREES :DIRQ : |MSR1|= 2.115E-01 |PRATT|= 1.900E+00 ANGLE= 2.7 DEGREES :DIRT : |MSR1|= 3.083E-01 |PRATT|= 2.732E+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 = 0.582551 DN = 0.343925 TOT = 0.926476 :CTO001: CHARGE SPHERE 1 UP = 13.856852 DN = 11.216672 TOT = 25.073524 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.23863 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.64018 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.87881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.52531331E-02 -1.431E-03 -1.228E-02 :PUP002: 0 -1 -1 1.93582098E-02 -2.581E-03 -2.270E-02 :PUP003: 1 0 -1 1.93603681E-02 -2.580E-03 -2.269E-02 :PUP004: 1 -1 0 1.93602409E-02 -2.580E-03 -2.269E-02 :PUP005: 0 0 -2 1.91462354E-03 -5.107E-04 -4.491E-03 :PUP006: 0 -2 0 1.91450972E-03 -5.107E-04 -4.492E-03 :PUP007: 2 0 0 1.91478422E-03 -5.105E-04 -4.490E-03 :PUP008: 1 -1 -2 1.07117739E-03 -5.968E-04 -5.235E-03 :PUP009: 1 -2 -1 1.07108680E-03 -5.968E-04 -5.236E-03 :PUP010: 2 -1 -1 1.07081530E-03 -5.970E-04 -5.238E-03 :PUP011: 0 -2 -2 -7.79931403E-05 -3.007E-05 -2.580E-04 :PUP012: 2 0 -2 -7.85821227E-05 -3.048E-05 -2.616E-04 :PDN001: 0 0 0 1.95307514E-02 1.975E-04 1.928E-03 :PDN002: 0 -1 -1 9.53577964E-03 -1.495E-03 -1.316E-02 :PDN003: 1 0 -1 9.53896510E-03 -1.493E-03 -1.314E-02 :PDN004: 1 -1 0 9.53901975E-03 -1.493E-03 -1.314E-02 :PDN005: 0 0 -2 8.84128015E-04 -3.229E-04 -2.833E-03 :PDN006: 0 -2 0 8.84222112E-04 -3.228E-04 -2.832E-03 :PDN007: 2 0 0 8.83728146E-04 -3.231E-04 -2.835E-03 :PDN008: 1 -1 -2 5.00844168E-04 -2.595E-04 -2.268E-03 :PDN009: 1 -2 -1 5.00797117E-04 -2.596E-04 -2.268E-03 :PDN010: 2 -1 -1 5.01089928E-04 -2.594E-04 -2.266E-03 :PDN011: 0 -2 -2 -7.18200210E-05 -6.251E-07 -3.951E-06 :PDN012: 2 0 -2 -7.20278777E-05 -7.545E-07 -5.306E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.16378106 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|| 1.00 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 = 0.56607E+00 :EFG001: EFG = -0.00068 *10**21 V / m**2 V20 TOT/SRF= -0.00059 -0.00077 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 0.00034 0.00000 0.00000 0.00034 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00034 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 -0.00068 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 0.4820192E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3577715E-03 :DEN : DENSITY INTEGRAL = -1072.44254296 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.26212 -0.26212 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.26212 -0.26212 :VZERO:v0,v0c,v0x -1.15821 -0.26212 -0.89609 v5,v5c,v5x -1.15821 -0.26212 -0.89609 :VZERY:v0,v0c,v0x -1.15821 -0.26212 -0.89609 v5,v5c,v5x -1.15821 -0.26212 -0.89609 :VZERX:v0,v0c,v0x -1.15389 -0.25780 -0.89609 v5,v5c,v5x -1.15389 -0.25780 -0.89609 :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)= -3.2882 E(BOTTOM)= -3.336 E(TOP)= -3.240 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.4836 E(BOTTOM)= 0.210 E(TOP)= 0.757 0 1 127 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: -3.2658586 -3.2653886 -3.2653570 -0.0493448 0.4708913 :EIG00006: 0.4708974 0.4751872 0.5839172 0.5841262 2.3077928 :EIG00011: 2.3079313 2.3240462 2.8071472 2.8078108 2.8621056 :EIG00016: 2.9999087 3.0005738 3.4199764 3.4200192 3.4429123 :EIG00021: 4.2132094 5.1878849 5.1885081 5.2002383 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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)= -3.1095 E(BOTTOM)= -3.159 E(TOP)= -3.060 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6487 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: -3.0861039 -3.0856075 -3.0855733 0.0489915 0.6319714 :EIG00006: 0.6320189 0.6365859 0.7546861 0.7549428 2.3983029 :EIG00011: 2.3985740 2.4136566 2.9100395 2.9106791 2.9816287 :EIG00016: 3.1098538 3.1103695 3.5311772 3.5312639 3.5542981 :EIG00021: 4.3214999 5.3087696 5.3091186 5.3218797 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.294747 -3.265401 1.00000000 :BAN00002: 2 -3.286889 -3.265389 1.00000000 :BAN00003: 3 -3.286554 -3.265175 1.00000000 :BAN00004: 4 -0.052665 0.385949 1.00000000 :BAN00005: 5 0.283513 0.480357 1.00000000 :BAN00006: 6 0.380415 0.654483 0.99963096 :BAN00007: 7 0.472416 0.654713 0.99897162 :BAN00008: 8 0.520635 0.676815 0.87902784 :BAN00009: 9 0.580176 1.253819 0.24506682 :BAN00010: 10 1.084038 2.312409 0.00000000 :BAN00011: 11 1.212599 2.323967 0.00000000 :BAN00012: 12 1.322071 2.378706 0.00000000 :BAN00013: 13 1.797491 3.329259 0.00000000 :BAN00014: 14 2.047414 3.329259 0.00000000 Energy to separate low and high energystates: -0.10266 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6475647921 :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 = 7.5616 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2168 3.2285 4.0907 0.0190 1.0763 2.1524 0.0000 0.8632 0.7881 0.8632 1.5764 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 2.9917 -3.2777 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: 0.2165 0.2250 0.2367 0.3861 4.0903 0.4923 0.0190 0.4833 :VZZ001: EFG INSIDE SPHERE 1 = -0.004882 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.122697 :SUM : SUM OF EIGENVALUES = -7.471150069 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.31 in Band of energy 0.66177 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. 3.11518 in Band of energy 0.71150 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.12 in Band of energy 0.71150 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 -3.116610 -3.085621 1.00000000 :BAN00002: 2 -3.108222 -3.085607 1.00000000 :BAN00003: 3 -3.107834 -3.085407 1.00000000 :BAN00004: 4 0.045657 0.526476 1.00000000 :BAN00005: 5 0.425063 0.639180 1.00000000 :BAN00006: 6 0.522335 0.827233 0.87250299 :BAN00007: 7 0.633668 0.827479 0.00479977 :BAN00008: 8 0.684494 0.849844 0.00000000 :BAN00009: 9 0.750473 1.358748 0.00000000 :BAN00010: 10 1.218382 2.402273 0.00000000 :BAN00011: 11 1.342175 2.415312 0.00000000 :BAN00012: 12 1.433665 2.482170 0.00000000 Energy to separate low and high energystates: -0.00434 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6475647921 :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 = 5.3377 (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 3.2272 1.8816 0.0119 1.0756 2.1514 0.0000 0.2815 0.4394 0.2815 0.8791 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 -3.0985 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: 0.2135 0.3190 0.2360 0.4891 1.8809 0.5388 0.0117 0.5570 :VZZ001: EFG INSIDE SPHERE 1 = 0.004714 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.877304 :SUM : SUM OF EIGENVALUES = -7.848339523 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.47 in Band of energy 0.42494 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. 2.51095 in Band of energy 0.38660 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.51 in Band of energy 0.38660 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.957008169 Ry :2S 001: 2S -58.919706764 Ry :2PP001: 2P* -50.713388923 Ry :2P 001: 2P -49.798892057 Ry :3S 001: 3S -5.741001604 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.955104514 Ry :2S 001: 2S -58.832322866 Ry :2PP001: 2P* -50.646881986 Ry :2P 001: 2P -49.730651411 Ry :3S 001: 3S -5.557725577 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 7.481224 0.000000 15214.907044 15222.388268 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 23.680 0.000 -281.680 -258.000 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.561132 DN = 0.539515 TOT = 1.100648 :NTO001: CHARGE SPHERE 1 UP = 13.560916 DN = 11.337105 TOT = 24.898020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99867 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.582551 DN = 0.343925 TOT = 0.926476 :OTO001: CHARGE SPHERE 1 UP = 13.856852 DN = 11.216672 TOT = 25.073524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.2412308 DN = 0.2071899 TOT = 0.4484207 :DIS : CHARGE DISTANCE ( 0.241231 for atom 1 spin 1) 0.896841 ****************************************************** * 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 0.79353 RMS 3.969E-01 , 5.399E+01 % :CHARG: CLM CHARGE /ATOM 89.67326 RMS 3.681E+01 , 1.637E+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 3.12E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.07E-01 1.00E+00 4 3.91E-02 -1.00E+00 8.49E-01 -1.00E+01 1.00E+00 1.13E-01 3.08E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.5010E+00 0.2807E+00 0.5011E+00 0.5011E+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 1.171825E+00 0.000000E+00 7.530537E-01 2.999189E+00 3.292146E+00 0.000000E+00 2 -3.524536E-17 0.000000E+00 9.087623E-05 7.295684E-04 7.698024E-04 0.000000E+00 3 1.816731E-04 0.000000E+00 -2.332932E-17 8.105105E-05 8.558541E-05 0.000000E+00 :INFO : Singular value 3.292E+00 Weight 1.000E+00 Projection 9.394E-01 :INFO : Singular value 7.698E-04 Weight 8.682E-01 Projection 3.838E+01 :INFO : Singular value 8.558E-05 Weight 7.530E-02 Projection -5.776E+00 :RANK : ACTIVE 1.94/3 = 64.78 % :TRUST: Step 2.23E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 9.184E+00 Increment 7.276E-12 Iterations 127 DMIX 0.0292 :INFOA: Angle SubSpace to MSR1 3.23 :DIRM : MEMORY 3/12 RESCALE 7.91 RED 0.83 PRED 0.85 NEXT 0.73 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 4.001E-01 |PRATT|= 1.695E+00 ANGLE= 5.4 DEGREES :DIRQ : |MSR1|= 3.004E-01 |PRATT|= 1.468E+00 ANGLE= 23.8 DEGREES :DIRT : |MSR1|= 5.003E-01 |PRATT|= 2.243E+00 ANGLE= 15.9 DEGREES :MIX : MSD1 REGULARIZATION: 3.00E-04 GREED: 0.0439 LMStep 0.43 0.223 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.565279 DN = 0.378759 TOT = 0.944038 :CTO001: CHARGE SPHERE 1 UP = 13.809630 DN = 11.246332 TOT = 25.055962 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.18652 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.56330 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.74982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.20733951E-02 -3.180E-03 -1.199E-02 :PUP002: 0 -1 -1 1.48795324E-02 -4.479E-03 -1.982E-02 :PUP003: 1 0 -1 1.48830835E-02 -4.477E-03 -1.981E-02 :PUP004: 1 -1 0 1.48827969E-02 -4.477E-03 -1.981E-02 :PUP005: 0 0 -2 1.03054999E-03 -8.841E-04 -3.911E-03 :PUP006: 0 -2 0 1.03020450E-03 -8.843E-04 -3.912E-03 :PUP007: 2 0 0 1.03084225E-03 -8.839E-04 -3.911E-03 :PUP008: 1 -1 -2 1.27977410E-05 -1.058E-03 -4.601E-03 :PUP009: 1 -2 -1 1.25550035E-05 -1.059E-03 -4.602E-03 :PUP010: 2 -1 -1 1.22188595E-05 -1.059E-03 -4.603E-03 :PUP011: 0 -2 -2 -1.43642661E-04 -6.565E-05 -2.477E-04 :PUP012: 2 0 -2 -1.44806121E-04 -6.622E-05 -2.504E-04 :PDN001: 0 0 0 1.93878601E-02 -1.429E-04 7.886E-04 :PDN002: 0 -1 -1 6.99855458E-03 -2.537E-03 -1.138E-02 :PDN003: 1 0 -1 7.00475318E-03 -2.534E-03 -1.136E-02 :PDN004: 1 -1 0 7.00545516E-03 -2.534E-03 -1.136E-02 :PDN005: 0 0 -2 3.20350007E-04 -5.638E-04 -2.464E-03 :PDN006: 0 -2 0 3.20545067E-04 -5.637E-04 -2.464E-03 :PDN007: 2 0 0 3.19444330E-04 -5.643E-04 -2.466E-03 :PDN008: 1 -1 -2 1.54807925E-05 -4.854E-04 -2.042E-03 :PDN009: 1 -2 -1 1.53279569E-05 -4.855E-04 -2.042E-03 :PDN010: 2 -1 -1 1.60016414E-05 -4.851E-04 -2.041E-03 :PDN011: 0 -2 -2 -7.83566599E-05 -6.537E-06 -1.597E-05 :PDN012: 2 0 -2 -7.84712057E-05 -6.443E-06 -1.665E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14425989 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|| 1.00 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 = 0.55783E+00 :EFG001: EFG = 0.00260 *10**21 V / m**2 V20 TOT/SRF= 0.00225 -0.00053 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 -0.00130 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 -0.00130 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 0.00260 0.00000 0.00000 0.00260 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 0.4120047E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3036745E-03 :DEN : DENSITY INTEGRAL = -1071.56396643 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.25238 -0.25238 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.25238 -0.25238 :VZERO:v0,v0c,v0x -1.12618 -0.25238 -0.87381 v5,v5c,v5x -1.12618 -0.25238 -0.87381 :VZERY:v0,v0c,v0x -1.12618 -0.25238 -0.87380 v5,v5c,v5x -1.12618 -0.25238 -0.87380 :VZERX:v0,v0c,v0x -1.12287 -0.24906 -0.87380 v5,v5c,v5x -1.12287 -0.24906 -0.87380 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4532 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4532 APW+lo :E1_0001: E( 1)= -3.3239 E(BOTTOM)= -3.371 E(TOP)= -3.277 1 2 162 LOCAL ORBITAL :E2_0001: E( 2)= 0.4534 E(BOTTOM)= 0.185 E(TOP)= 0.722 0 1 131 APW+lo :E0_0001: E( 0)= 0.4532 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: -3.3020297 -3.3015641 -3.3015440 -0.0574760 0.4421940 :EIG00006: 0.4421997 0.4463959 0.5510967 0.5512418 2.3021582 :EIG00011: 2.3022857 2.3187470 2.7979046 2.7983928 2.8494040 :EIG00016: 2.9896598 2.9901736 3.4086968 3.4087372 3.4317334 :EIG00021: 4.2054157 5.1808559 5.1813497 5.1930897 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4532 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4532 APW+lo :E1_0001: E( 1)= -3.1436 E(BOTTOM)= -3.193 E(TOP)= -3.094 1 2 181 LOCAL ORBITAL :E2_0001: E( 2)= 0.6169 E(BOTTOM)= 0.331 E(TOP)= 0.903 0 1 136 APW+lo :E0_0001: E( 0)= 0.4532 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: -3.1203537 -3.1198556 -3.1198347 0.0252816 0.5998275 :EIG00006: 0.5998721 0.6043988 0.7236434 0.7238354 2.3755743 :EIG00011: 2.3758148 2.3910518 2.8867014 2.8871802 2.9567230 :EIG00016: 3.0858121 3.0861980 3.5046265 3.5047040 3.5279843 :EIG00021: 4.2985272 5.2865453 5.2867961 5.2996453 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.330366 -3.301592 1.00000000 :BAN00002: 2 -3.322692 -3.301564 1.00000000 :BAN00003: 3 -3.322362 -3.301355 1.00000000 :BAN00004: 4 -0.060791 0.363293 1.00000000 :BAN00005: 5 0.259980 0.452277 1.00000000 :BAN00006: 6 0.356011 0.621995 0.99970584 :BAN00007: 7 0.443668 0.622220 0.99919126 :BAN00008: 8 0.491025 0.643811 0.88445402 :BAN00009: 9 0.547510 1.243909 0.24267107 :BAN00010: 10 1.064831 2.306965 0.00000000 :BAN00011: 11 1.194750 2.318167 0.00000000 :BAN00012: 12 1.310481 2.373201 0.00000000 :BAN00013: 13 1.779314 3.324158 0.00000000 :BAN00014: 14 2.034470 3.324158 0.00000000 Energy to separate low and high energystates: -0.11079 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6163473570 :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 = 7.5831 (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 3.2177 4.1272 0.0184 1.0726 2.1454 0.0000 0.8682 0.7968 0.8685 1.5938 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 2.9918 -3.3136 0.0004 -3.3140 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: 0.2132 0.2110 0.2260 0.3659 4.1267 0.4636 0.0181 0.4560 :VZZ001: EFG INSIDE SPHERE 1 = -0.004632 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.126023 :SUM : SUM OF EIGENVALUES = -7.710871663 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.25 in Band of energy 0.62912 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. 3.06505 in Band of energy 0.68244 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.07 in Band of energy 0.68244 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 -3.150620 -3.119887 1.00000000 :BAN00002: 2 -3.142325 -3.119856 1.00000000 :BAN00003: 3 -3.141932 -3.119662 1.00000000 :BAN00004: 4 0.021949 0.497267 1.00000000 :BAN00005: 5 0.397382 0.607361 1.00000000 :BAN00006: 6 0.494244 0.793491 0.86862493 :BAN00007: 7 0.601500 0.793735 0.00535192 :BAN00008: 8 0.651968 0.816758 0.00000000 :BAN00009: 9 0.719299 1.333877 0.00000000 :BAN00010: 10 1.189791 2.379614 0.00000000 :BAN00011: 11 1.313933 2.392451 0.00000000 :BAN00012: 12 1.408447 2.458816 0.00000000 Energy to separate low and high energystates: -0.02805 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.6163473570 :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 = 5.3415 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2129 3.2225 1.8910 0.0119 1.0741 2.1485 0.0000 0.2819 0.4424 0.2820 0.8848 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 2.9915 -3.1327 0.0004 -3.1331 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 0.2935 0.2312 0.4608 1.8907 0.5091 0.0115 0.5272 :VZZ001: EFG INSIDE SPHERE 1 = 0.002570 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.873978 :SUM : SUM OF EIGENVALUES = -8.034973116 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.44 in Band of energy 0.39732 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. 2.46575 in Band of energy 0.35909 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.47 in Band of energy 0.35909 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.988128192 Ry :2S 001: 2S -58.961283026 Ry :2PP001: 2P* -50.753548191 Ry :2P 001: 2P -49.839165090 Ry :3S 001: 3S -5.778370217 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.986492858 Ry :2S 001: 2S -58.871496539 Ry :2PP001: 2P* -50.685254718 Ry :2P 001: 2P -49.769087567 Ry :3S 001: 3S -5.592636218 Ry :CINT001 Core Integral Atom 1 Up 5.999370 Dn 5.999327 Total 11.998696 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.404022 0.000000 15214.971883 15222.375905 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 6.251 0.000 -274.128 -267.877 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.542889 DN = 0.532378 TOT = 1.075266 :NTO001: CHARGE SPHERE 1 UP = 13.582496 DN = 11.340922 TOT = 24.923418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99868 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.565279 DN = 0.378759 TOT = 0.944038 :OTO001: CHARGE SPHERE 1 UP = 13.809630 DN = 11.246332 TOT = 25.055962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.1757179 DN = 0.1380002 TOT = 0.3137181 :DIS : CHARGE DISTANCE ( 0.175718 for atom 1 spin 1) 0.627436 ****************************************************** * 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 0.71525 RMS 3.120E-01 , 4.621E+01 % :CHARG: CLM CHARGE /ATOM 89.67237 RMS 2.890E+01 , 1.286E+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 3.12E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.07E-01 1.00E+00 4 3.91E-02 8.35E-01 8.49E-01 2.23E-01 2.50E-01 1.13E-01 3.08E-01 1.00E+00 5 4.39E-02 -1.00E+00 7.29E-01 -1.00E+01 1.00E+00 2.23E-01 5.00E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.8013E+00 0.3478E+00 0.1051E+01 0.8139E+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 2.665086E+00 0.000000E+00 2.549327E+00 3.848570E+00 4.507249E+00 0.000000E+00 2 6.131155E-02 0.000000E+00 1.918437E-02 1.511978E-01 1.741189E-01 0.000000E+00 3 6.652850E-06 0.000000E+00 3.059859E-07 2.112014E-04 2.120227E-04 0.000000E+00 4 5.065625E-17 0.000000E+00 -9.377131E-18 2.075541E-05 2.102428E-05 0.000000E+00 :INFO : Singular value 4.507E+00 Weight 1.000E+00 Projection 8.161E-01 :INFO : Singular value 1.741E-01 Weight 1.000E+00 Projection -1.843E+00 :INFO : Singular value 2.120E-04 Weight 2.328E-01 Projection 3.622E+00 :INFO : Singular value 2.102E-05 Weight 2.975E-03 Projection -5.301E-02 :RANK : ACTIVE 2.24/4 = 55.90 % :TRUST: Step 3.25E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.436E+00 Increment 7.276E-12 Iterations 108 DMIX 0.0275 :INFOA: Angle SubSpace to MSR1 7.74 :DIRM : MEMORY 4/12 RESCALE 7.72 RED 0.78 PRED 0.73 NEXT 0.65 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 4.337E-01 |PRATT|= 1.275E+00 ANGLE= 3.1 DEGREES :DIRQ : |MSR1|= 3.516E-01 |PRATT|= 1.153E+00 ANGLE= 14.7 DEGREES :DIRT : |MSR1|= 5.583E-01 |PRATT|= 1.719E+00 ANGLE= 10.3 DEGREES :MIX : MSD1 REGULARIZATION: 3.85E-04 GREED: 0.0506 LMStep 0.32 0.325 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.550614 DN = 0.422977 TOT = 0.973591 :CTO001: CHARGE SPHERE 1 UP = 13.747533 DN = 11.278875 TOT = 25.026409 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.12764 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.46866 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.59630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.86656506E-02 -3.408E-03 -9.401E-03 :PUP002: 0 -1 -1 9.82557873E-03 -5.054E-03 -1.517E-02 :PUP003: 1 0 -1 9.83071630E-03 -5.052E-03 -1.517E-02 :PUP004: 1 -1 0 9.83026122E-03 -5.053E-03 -1.517E-02 :PUP005: 0 0 -2 3.28437152E-05 -9.977E-04 -2.991E-03 :PUP006: 0 -2 0 3.22785061E-05 -9.979E-04 -2.992E-03 :PUP007: 2 0 0 3.32646182E-05 -9.976E-04 -2.991E-03 :PUP008: 1 -1 -2 -1.17484225E-03 -1.188E-03 -3.524E-03 :PUP009: 1 -2 -1 -1.17523918E-03 -1.188E-03 -3.525E-03 :PUP010: 2 -1 -1 -1.17571952E-03 -1.188E-03 -3.526E-03 :PUP011: 0 -2 -2 -2.13961119E-04 -7.032E-05 -1.919E-04 :PUP012: 2 0 -2 -2.15720384E-04 -7.091E-05 -1.933E-04 :PDN001: 0 0 0 1.93892581E-02 1.398E-06 7.197E-04 :PDN002: 0 -1 -1 4.11063431E-03 -2.888E-03 -8.765E-03 :PDN003: 1 0 -1 4.12005643E-03 -2.885E-03 -8.757E-03 :PDN004: 1 -1 0 4.12128447E-03 -2.884E-03 -8.758E-03 :PDN005: 0 0 -2 -3.17044706E-04 -6.374E-04 -1.905E-03 :PDN006: 0 -2 0 -3.16727195E-04 -6.373E-04 -1.905E-03 :PDN007: 2 0 0 -3.18494239E-04 -6.379E-04 -1.906E-03 :PDN008: 1 -1 -2 -5.20859845E-04 -5.363E-04 -1.557E-03 :PDN009: 1 -2 -1 -5.21113649E-04 -5.364E-04 -1.557E-03 :PDN010: 2 -1 -1 -5.20045188E-04 -5.360E-04 -1.556E-03 :PDN011: 0 -2 -2 -8.37225820E-05 -5.366E-06 -9.023E-06 :PDN012: 2 0 -2 -8.37916523E-05 -5.320E-06 -9.322E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14352648 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|| 1.00 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 = 0.55308E+00 :EFG001: EFG = 0.00486 *10**21 V / m**2 V20 TOT/SRF= 0.00421 -0.00026 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 -0.00243 0.00000 0.00000 -0.00243 0.00000 0.00000 0.00000 -0.00243 0.00000 0.00000 -0.00243 0.00000 0.00000 0.00000 0.00486 0.00000 0.00000 0.00486 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 0.3517619E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2628680E-03 :DEN : DENSITY INTEGRAL = -1069.94479040 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.24306 -0.24306 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.24306 -0.24306 :VZERO:v0,v0c,v0x -1.09032 -0.24306 -0.84726 v5,v5c,v5x -1.09032 -0.24306 -0.84726 :VZERY:v0,v0c,v0x -1.09032 -0.24306 -0.84725 v5,v5c,v5x -1.09032 -0.24306 -0.84725 :VZERX:v0,v0c,v0x -1.08813 -0.24088 -0.84725 v5,v5c,v5x -1.08813 -0.24088 -0.84725 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4204 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4204 APW+lo :E1_0001: E( 1)= -3.3827 E(BOTTOM)= -3.428 E(TOP)= -3.337 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.4049 E(BOTTOM)= 0.145 E(TOP)= 0.664 0 1 129 APW+lo :E0_0001: E( 0)= 0.4204 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: -3.3615355 -3.3610815 -3.3610726 -0.0663198 0.3958565 :EIG00006: 0.3958610 0.3998892 0.4985625 0.4986403 2.2976427 :EIG00011: 2.2977464 2.3148230 2.7864414 2.7867319 2.8314599 :EIG00016: 2.9765908 2.9769304 3.3934496 3.3934837 3.4166273 :EIG00021: 4.1948587 5.1697112 5.1700497 5.1816293 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4204 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4204 APW+lo :E1_0001: E( 1)= -3.2014 E(BOTTOM)= -3.250 E(TOP)= -3.153 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5665 E(BOTTOM)= 0.287 E(TOP)= 0.846 0 1 127 APW+lo :E0_0001: E( 0)= 0.4204 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: -3.1786928 -3.1782014 -3.1781925 -0.0004521 0.5495160 :EIG00006: 0.5495525 0.5539575 0.6730851 0.6732045 2.3524249 :EIG00011: 2.3526064 2.3683189 2.8600364 2.8603363 2.9254562 :EIG00016: 3.0569528 3.0571973 3.4716888 3.4717476 3.4954250 :EIG00021: 4.2714697 5.2589563 5.2591108 5.2718712 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388879 -3.361123 1.00000000 :BAN00002: 2 -3.381527 -3.361082 1.00000000 :BAN00003: 3 -3.381216 -3.360874 1.00000000 :BAN00004: 4 -0.069626 0.327214 1.00000000 :BAN00005: 5 0.223528 0.406936 1.00000000 :BAN00006: 6 0.317121 0.568800 0.99990686 :BAN00007: 7 0.397241 0.569016 0.99971861 :BAN00008: 8 0.442695 0.589833 0.90526095 :BAN00009: 9 0.495219 1.231673 0.23889411 :BAN00010: 10 1.036950 2.302793 0.00000000 :BAN00011: 11 1.168885 2.313317 0.00000000 :BAN00012: 12 1.295491 2.369099 0.00000000 :BAN00013: 13 1.752968 3.320292 0.00000000 :BAN00014: 14 2.016954 3.320293 0.00000000 Energy to separate low and high energystates: -0.11963 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5667341888 :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 = 7.6344 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2072 3.1979 4.2067 0.0170 1.0660 2.1318 0.0000 0.8769 0.8175 0.8771 1.6349 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 2.9925 -3.3727 0.0002 -3.3728 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: 0.2070 0.1909 0.2055 0.3333 4.2062 0.4182 0.0164 0.4122 :VZZ001: EFG INSIDE SPHERE 1 = -0.006428 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.143779 :SUM : SUM OF EIGENVALUES = -8.091567863 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.20 in Band of energy 0.57740 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. 3.04567 in Band of energy 0.63491 ATOM= 1 L= 2 :WARN : QTL-B value eq. 3.05 in Band of energy 0.63491 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 -3.208230 -3.178249 1.00000000 :BAN00002: 2 -3.200181 -3.178201 1.00000000 :BAN00003: 3 -3.199801 -3.178010 1.00000000 :BAN00004: 4 -0.003777 0.455169 1.00000000 :BAN00005: 5 0.357606 0.557926 1.00000000 :BAN00006: 6 0.452741 0.738171 0.85026371 :BAN00007: 7 0.551119 0.738408 0.00596008 :BAN00008: 8 0.600459 0.761188 0.00000000 :BAN00009: 9 0.668679 1.305373 0.00000000 :BAN00010: 10 1.149386 2.356704 0.00000000 :BAN00011: 11 1.274779 2.368977 0.00000000 :BAN00012: 12 1.378834 2.432811 0.00000000 Energy to separate low and high energystates: -0.05378 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5667341888 :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: 0.2096 3.2074 1.9152 0.0110 1.0692 2.1383 0.0000 0.2857 0.4479 0.2859 0.8959 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 2.9915 -3.1908 0.0004 -3.1911 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: 0.2095 0.2616 0.2159 0.4196 1.9143 0.4649 0.0107 0.4825 :VZZ001: EFG INSIDE SPHERE 1 = 0.000216 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.856226 :SUM : SUM OF EIGENVALUES = -8.336030169 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.31 in Band of energy 0.35760 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. 2.33147 in Band of energy 0.32150 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.33 in Band of energy 0.32150 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.065024679 Ry :2S 001: 2S -59.045054852 Ry :2PP001: 2P* -50.836654943 Ry :2P 001: 2P -49.922315121 Ry :3S 001: 3S -5.840157996 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.063721238 Ry :2S 001: 2S -58.953457846 Ry :2PP001: 2P* -50.767044401 Ry :2P 001: 2P -49.850880410 Ry :3S 001: 3S -5.652782830 Ry :CINT001 Core Integral Atom 1 Up 5.999391 Dn 5.999343 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.213469 0.000000 15215.447656 15222.661125 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -17.180 0.000 -266.739 -283.919 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.509362 DN = 0.509861 TOT = 1.019223 :NTO001: CHARGE SPHERE 1 UP = 13.633803 DN = 11.345702 TOT = 24.979505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.550614 DN = 0.422977 TOT = 0.973591 :OTO001: CHARGE SPHERE 1 UP = 13.747533 DN = 11.278875 TOT = 25.026409 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0702694 DN = 0.0574541 TOT = 0.1277234 :DIS : CHARGE DISTANCE ( 0.070269 for atom 1 spin 1) 0.255447 ****************************************************** * 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 0.63881 RMS 2.175E-01 , 3.497E+01 % :CHARG: CLM CHARGE /ATOM 89.65446 RMS 1.865E+01 , 8.312E-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 3.12E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.07E-01 1.00E+00 4 3.91E-02 8.35E-01 8.49E-01 2.23E-01 2.50E-01 1.13E-01 3.08E-01 1.00E+00 5 4.39E-02 7.78E-01 7.29E-01 3.25E-01 2.50E-01 2.23E-01 5.00E-01 1.00E+00 6 5.06E-02 -1.00E+00 6.53E-01 -1.00E+01 1.00E+00 3.25E-01 5.58E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.7967E+00 0.2805E+00 0.1052E+01 0.7991E+00 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : SLambda= 0.9590153 Max 0.9590153 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.350726E+00 0.000000E+00 3.168670E+00 4.961974E+00 8.170365E+00 0.000000E+00 2 1.581975E-02 0.000000E+00 5.115187E-03 3.757066E-02 5.775751E-02 0.000000E+00 3 6.448950E-05 0.000000E+00 3.019273E-05 4.143592E-04 4.718003E-04 0.000000E+00 4 -1.780061E-07 0.000000E+00 7.655000E-08 3.345373E-05 2.907300E-05 0.000000E+00 5 -2.221508E-16 0.000000E+00 -3.715085E-16 7.316765E-06 7.795265E-06 0.000000E+00 :INFO : Singular value 8.170E+00 Weight 1.000E+00 Projection 4.549E-01 :INFO : Singular value 5.776E-02 Weight 9.999E-01 Projection -3.641E+00 :INFO : Singular value 4.728E-04 Weight 4.759E-01 Projection 2.788E+00 :INFO : Singular value 2.906E-05 Weight 3.418E-03 Projection 7.749E-02 :INFO : Singular value 7.781E-06 Weight 2.459E-04 Projection -7.078E-03 :RANK : ACTIVE 2.48/5 = 49.59 % :TRUST: Step 4.83E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.407E+00 Increment 7.276E-12 Iterations 114 DMIX 0.0481 :INFOA: Angle SubSpace to MSR1 1.58 :DIRM : MEMORY 5/8 RESCALE 7.54 RED 0.66 PRED 0.65 NEXT 0.56 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 4.189E-01 |PRATT|= 8.417E-01 ANGLE= 2.7 DEGREES :DIRQ : |MSR1|= 3.457E-01 |PRATT|= 7.452E-01 ANGLE= 18.8 DEGREES :DIRT : |MSR1|= 5.431E-01 |PRATT|= 1.124E+00 ANGLE= 12.5 DEGREES :MIX : MSD1 REGULARIZATION: 4.96E-04 GREED: 0.0673 LMStep 0.47 0.483 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.524340 DN = 0.459411 TOT = 0.983751 :CTO001: CHARGE SPHERE 1 UP = 13.703697 DN = 11.312552 TOT = 25.016249 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.06493 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.39115 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.45607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.49758688E-02 -3.690E-03 -7.085E-03 :PUP002: 0 -1 -1 5.04477021E-03 -4.781E-03 -9.820E-03 :PUP003: 1 0 -1 5.04962185E-03 -4.781E-03 -9.821E-03 :PUP004: 1 -1 0 5.04879125E-03 -4.781E-03 -9.823E-03 :PUP005: 0 0 -2 -9.09380820E-04 -9.422E-04 -1.932E-03 :PUP006: 0 -2 0 -9.10092829E-04 -9.424E-04 -1.933E-03 :PUP007: 2 0 0 -9.08983347E-04 -9.422E-04 -1.933E-03 :PUP008: 1 -1 -2 -2.31134026E-03 -1.136E-03 -2.303E-03 :PUP009: 1 -2 -1 -2.31185753E-03 -1.137E-03 -2.303E-03 :PUP010: 2 -1 -1 -2.31235623E-03 -1.137E-03 -2.304E-03 :PUP011: 0 -2 -2 -2.88506923E-04 -7.455E-05 -1.401E-04 :PUP012: 2 0 -2 -2.90408788E-04 -7.469E-05 -1.400E-04 :PDN001: 0 0 0 1.91979908E-02 -1.913E-04 2.724E-05 :PDN002: 0 -1 -1 1.38079031E-03 -2.730E-03 -5.658E-03 :PDN003: 1 0 -1 1.39102879E-03 -2.729E-03 -5.658E-03 :PDN004: 1 -1 0 1.39266647E-03 -2.729E-03 -5.660E-03 :PDN005: 0 0 -2 -9.31453255E-04 -6.144E-04 -1.249E-03 :PDN006: 0 -2 0 -9.31044270E-04 -6.143E-04 -1.249E-03 :PDN007: 2 0 0 -9.33256290E-04 -6.148E-04 -1.249E-03 :PDN008: 1 -1 -2 -1.04215758E-03 -5.213E-04 -1.035E-03 :PDN009: 1 -2 -1 -1.04252165E-03 -5.214E-04 -1.035E-03 :PDN010: 2 -1 -1 -1.04125140E-03 -5.212E-04 -1.035E-03 :PDN011: 0 -2 -2 -8.96947226E-05 -5.972E-06 -8.608E-06 :PDN012: 2 0 -2 -8.94988046E-05 -5.707E-06 -8.553E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14267828 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|| 1.00 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 = 0.54010E+00 :EFG001: EFG = 0.00535 *10**21 V / m**2 V20 TOT/SRF= 0.00463 -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 -0.00267 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 0.00535 0.00000 0.00000 0.00535 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 0.3286864E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2553170E-03 :DEN : DENSITY INTEGRAL = -1069.82716741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.23106 -0.23106 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.23106 -0.23106 :VZERO:v0,v0c,v0x -1.04378 -0.23106 -0.81272 v5,v5c,v5x -1.04378 -0.23106 -0.81272 :VZERY:v0,v0c,v0x -1.04378 -0.23106 -0.81272 v5,v5c,v5x -1.04378 -0.23106 -0.81272 :VZERX:v0,v0c,v0x -1.04268 -0.22996 -0.81272 v5,v5c,v5x -1.04268 -0.22996 -0.81272 :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)= -3.3956 E(BOTTOM)= -3.441 E(TOP)= -3.350 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.3927 E(BOTTOM)= 0.134 E(TOP)= 0.652 0 1 125 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: -3.3744260 -3.3739710 -3.3739664 -0.0732625 0.3845656 :EIG00006: 0.3845735 0.3885884 0.4846005 0.4846270 2.2915681 :EIG00011: 2.2916430 2.3087639 2.7797848 2.7799131 2.8240244 :EIG00016: 2.9700023 2.9701620 3.3876650 3.3876905 3.4107761 :EIG00021: 4.1897805 5.1659378 5.1661193 5.1778652 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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)= -3.2118 E(BOTTOM)= -3.261 E(TOP)= -3.163 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5529 E(BOTTOM)= 0.270 E(TOP)= 0.836 0 1 129 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: -3.1888125 -3.1883123 -3.1883104 -0.0243175 0.5347014 :EIG00006: 0.5347255 0.5391879 0.6615092 0.6615690 2.3276993 :EIG00011: 2.3277999 2.3433387 2.8378904 2.8380357 2.9049656 :EIG00016: 3.0357118 3.0358267 3.4499202 3.4499535 3.4736860 :EIG00021: 4.2497806 5.2387477 5.2388215 5.2518053 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.401704 -3.374019 1.00000000 :BAN00002: 2 -3.394378 -3.373971 1.00000000 :BAN00003: 3 -3.394065 -3.373767 1.00000000 :BAN00004: 4 -0.076569 0.317041 1.00000000 :BAN00005: 5 0.211614 0.395785 1.00000000 :BAN00006: 6 0.306472 0.557096 0.99983910 :BAN00007: 7 0.385940 0.557308 0.99953543 :BAN00008: 8 0.429213 0.578067 0.89440859 :BAN00009: 9 0.481354 1.224556 0.23619133 :BAN00010: 10 1.028273 2.296677 0.00000000 :BAN00011: 11 1.160751 2.307243 0.00000000 :BAN00012: 12 1.287342 2.363040 0.00000000 :BAN00013: 13 1.744804 3.314511 0.00000000 :BAN00014: 14 2.008465 3.314512 0.00000000 Energy to separate low and high energystates: -0.12657 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5537762169 :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 3.1950 4.2014 0.0165 1.0648 2.1300 0.0000 0.8789 0.8145 0.8787 1.6290 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 2.9925 -3.3856 0.0001 -3.3861 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: 0.2061 0.1826 0.2025 0.3230 4.2009 0.4058 0.0163 0.4003 :VZZ001: EFG INSIDE SPHERE 1 = -0.003007 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.129977 :SUM : SUM OF EIGENVALUES = -8.196644392 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.19 in Band of energy 0.56567 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. 2.92833 in Band of energy 0.62131 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.93 in Band of energy 0.62131 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 -3.218663 -3.188371 1.00000000 :BAN00002: 2 -3.210525 -3.188312 1.00000000 :BAN00003: 3 -3.210130 -3.188127 1.00000000 :BAN00004: 4 -0.027646 0.437395 1.00000000 :BAN00005: 5 0.341026 0.542819 1.00000000 :BAN00006: 6 0.435804 0.725536 0.86302904 :BAN00007: 7 0.536331 0.725776 0.00699651 :BAN00008: 8 0.586163 0.748831 0.00000000 :BAN00009: 9 0.656867 1.282176 0.00000000 :BAN00010: 10 1.131658 2.331771 0.00000000 :BAN00011: 11 1.256249 2.344238 0.00000000 :BAN00012: 12 1.356108 2.409420 0.00000000 Energy to separate low and high energystates: -0.07765 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5537762169 :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: 0.2111 3.2144 1.9101 0.0113 1.0714 2.1429 0.0000 0.2814 0.4489 0.2814 0.8982 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 2.9915 -3.2010 0.0004 -3.2014 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 0.2404 0.2230 0.4027 1.9094 0.4487 0.0110 0.4668 :VZZ001: EFG INSIDE SPHERE 1 = -0.000735 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.870025 :SUM : SUM OF EIGENVALUES = -8.410049248 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.37 in Band of energy 0.34103 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. 2.38443 in Band of energy 0.30251 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.38 in Band of energy 0.30251 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.048584103 Ry :2S 001: 2S -59.041661275 Ry :2PP001: 2P* -50.831131471 Ry :2P 001: 2P -49.916972724 Ry :3S 001: 3S -5.853033730 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047583185 Ry :2S 001: 2S -58.947017128 Ry :2PP001: 2P* -50.759249010 Ry :2P 001: 2P -49.843202594 Ry :3S 001: 3S -5.662259998 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 7.239937 0.000000 15215.067078 15222.307015 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -35.302 0.000 -259.411 -294.714 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.504786 DN = 0.519769 TOT = 1.024555 :NTO001: CHARGE SPHERE 1 UP = 13.624574 DN = 11.349590 TOT = 24.974164 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.524340 DN = 0.459411 TOT = 0.983751 :OTO001: CHARGE SPHERE 1 UP = 13.703697 DN = 11.312552 TOT = 25.016249 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0504898 DN = 0.0363598 TOT = 0.0868495 :DIS : CHARGE DISTANCE ( 0.050490 for atom 1 spin 1) 0.173699 ****************************************************** * 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 0.56888 RMS 1.124E-01 , 2.009E+01 % :CHARG: CLM CHARGE /ATOM 89.67547 RMS 1.212E+01 , 5.403E-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 3.12E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.07E-01 1.00E+00 4 3.91E-02 8.35E-01 8.49E-01 2.23E-01 2.50E-01 1.13E-01 3.08E-01 1.00E+00 5 4.39E-02 7.78E-01 7.29E-01 3.25E-01 2.50E-01 2.23E-01 5.00E-01 1.00E+00 6 5.06E-02 6.62E-01 6.53E-01 4.83E-01 9.59E-01 3.25E-01 5.58E-01 1.00E+00 7 6.73E-02 -1.00E+00 5.57E-01 -1.00E+01 1.00E+00 4.83E-01 5.43E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9567E+00 0.4071E+00 0.1112E+01 0.9873E+00 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : SLambda= 0.9839332 Max 0.9839332 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.208178E+00 0.000000E+00 5.462736E+00 5.603779E+00 1.070620E+01 0.000000E+00 2 1.101112E-01 0.000000E+00 2.820156E-02 3.957522E-01 5.261803E-01 0.000000E+00 3 5.905084E-05 0.000000E+00 1.386358E-04 3.713556E-04 3.742675E-04 0.000000E+00 4 2.119099E-05 0.000000E+00 5.720089E-07 8.315819E-05 1.540232E-04 0.000000E+00 5 4.593895E-07 0.000000E+00 1.993487E-08 9.972361E-06 1.150702E-05 0.000000E+00 6 -5.526109E-17 0.000000E+00 1.161238E-17 4.649105E-06 4.850415E-06 0.000000E+00 :DLIM : Increased using Multisecant Shanno-Phua :INFO : Singular value 1.071E+01 Weight 1.000E+00 Projection 2.610E-01 :INFO : Singular value 5.262E-01 Weight 1.000E+00 Projection -2.252E-01 :INFO : Singular value 3.829E-04 Weight 3.183E-01 Projection -8.417E-01 :INFO : Singular value 1.564E-04 Weight 7.226E-02 Projection -1.804E+00 :INFO : Singular value 1.110E-05 Weight 3.920E-04 Projection 4.477E-03 :INFO : Singular value 4.841E-06 Weight 7.462E-05 Projection -4.289E-04 :RANK : ACTIVE 2.39/6 = 39.85 % :TRUST: Step 7.37E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.471E-01 Increment 7.276E-12 Iterations 98 DMIX 0.0942 :INFOA: Angle SubSpace to MSR1 1.26 :DIRM : MEMORY 6/8 RESCALE 7.59 RED 0.58 PRED 0.56 NEXT 0.41 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 3.615E-01 |PRATT|= 4.338E-01 ANGLE= 5.0 DEGREES :DIRQ : |MSR1|= 3.146E-01 |PRATT|= 4.845E-01 ANGLE= 22.0 DEGREES :DIRT : |MSR1|= 4.793E-01 |PRATT|= 6.503E-01 ANGLE= 17.3 DEGREES :MIX : MSE1 REGULARIZATION: 5.60E-04 GREED: 0.1011 LMStep 0.74 0.737 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.504339 DN = 0.496657 TOT = 1.000996 :CTO001: CHARGE SPHERE 1 UP = 13.657141 DN = 11.341863 TOT = 24.999004 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00768 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.31528 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.32296 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.18880143E-02 -3.088E-03 -3.540E-03 :PUP002: 0 -1 -1 9.13880282E-04 -4.131E-03 -4.991E-03 :PUP003: 1 0 -1 9.17925257E-04 -4.132E-03 -4.995E-03 :PUP004: 1 -1 0 9.16622083E-04 -4.132E-03 -4.996E-03 :PUP005: 0 0 -2 -1.72344321E-03 -8.141E-04 -9.816E-04 :PUP006: 0 -2 0 -1.72423367E-03 -8.141E-04 -9.816E-04 :PUP007: 2 0 0 -1.72315500E-03 -8.142E-04 -9.822E-04 :PUP008: 1 -1 -2 -3.28812748E-03 -9.768E-04 -1.162E-03 :PUP009: 1 -2 -1 -3.28873077E-03 -9.769E-04 -1.162E-03 :PUP010: 2 -1 -1 -3.28925050E-03 -9.769E-04 -1.162E-03 :PUP011: 0 -2 -2 -3.49966816E-04 -6.146E-05 -6.614E-05 :PUP012: 2 0 -2 -3.51793541E-04 -6.138E-05 -6.524E-05 :PDN001: 0 0 0 1.92186410E-02 2.065E-05 5.376E-04 :PDN002: 0 -1 -1 -1.01736595E-03 -2.398E-03 -3.010E-03 :PDN003: 1 0 -1 -1.00767309E-03 -2.399E-03 -3.016E-03 :PDN004: 1 -1 0 -1.00600656E-03 -2.399E-03 -3.017E-03 :PDN005: 0 0 -2 -1.46942500E-03 -5.380E-04 -6.685E-04 :PDN006: 0 -2 0 -1.46895141E-03 -5.379E-04 -6.686E-04 :PDN007: 2 0 0 -1.47133129E-03 -5.381E-04 -6.678E-04 :PDN008: 1 -1 -2 -1.48077233E-03 -4.386E-04 -4.962E-04 :PDN009: 1 -2 -1 -1.48121424E-03 -4.387E-04 -4.962E-04 :PDN010: 2 -1 -1 -1.47993761E-03 -4.387E-04 -4.969E-04 :PDN011: 0 -2 -2 -9.19255079E-05 -2.231E-06 5.361E-06 :PDN012: 2 0 -2 -9.15570495E-05 -2.058E-06 5.323E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14473159 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|| 1.00 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 = 0.53279E+00 :EFG001: EFG = 0.00420 *10**21 V / m**2 V20 TOT/SRF= 0.00363 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 -0.00210 0.00000 0.00000 -0.00210 0.00000 0.00000 0.00000 -0.00210 0.00000 0.00000 -0.00210 0.00000 0.00000 0.00000 0.00420 0.00000 0.00000 0.00420 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 0.3332916E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2629032E-03 :DEN : DENSITY INTEGRAL = -1069.30153971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22210 -0.22210 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22210 -0.22210 :VZERO:v0,v0c,v0x -0.99850 -0.22210 -0.77639 v5,v5c,v5x -0.99850 -0.22210 -0.77639 :VZERY:v0,v0c,v0x -0.99849 -0.22210 -0.77639 v5,v5c,v5x -0.99849 -0.22210 -0.77639 :VZERX:v0,v0c,v0x -0.99833 -0.22194 -0.77639 v5,v5c,v5x -0.99833 -0.22194 -0.77639 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3559 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3559 APW+lo :E1_0001: E( 1)= -3.4185 E(BOTTOM)= -3.464 E(TOP)= -3.373 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3730 E(BOTTOM)= 0.117 E(TOP)= 0.629 0 1 125 APW+lo :E0_0001: E( 0)= 0.3559 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: -3.3975210 -3.3970703 -3.3970676 -0.0781714 0.3661787 :EIG00006: 0.3661884 0.3701493 0.4627113 0.4627234 2.2884412 :EIG00011: 2.2884761 2.3057865 2.7740284 2.7740364 2.8155697 :EIG00016: 2.9639435 2.9639468 3.3817294 3.3817427 3.4047658 :EIG00021: 4.1843206 5.1598578 5.1598931 5.1716194 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3559 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3559 APW+lo :E1_0001: E( 1)= -3.2336 E(BOTTOM)= -3.283 E(TOP)= -3.185 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.5317 E(BOTTOM)= 0.249 E(TOP)= 0.814 0 1 130 APW+lo :E0_0001: E( 0)= 0.3559 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: -3.2106548 -3.2101554 -3.2101535 -0.0438291 0.5127229 :EIG00006: 0.5127334 0.5171925 0.6414468 0.6414567 2.3082862 :EIG00011: 2.3083058 2.3238979 2.8188008 2.8188166 2.8853765 :EIG00016: 3.0164102 3.0164199 3.4292940 3.4293013 3.4531544 :EIG00021: 4.2299463 5.2187471 5.2187587 5.2317619 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.424490 -3.397120 1.00000000 :BAN00002: 2 -3.417263 -3.397070 1.00000000 :BAN00003: 3 -3.416957 -3.396865 1.00000000 :BAN00004: 4 -0.081475 0.302057 1.00000000 :BAN00005: 5 0.195442 0.377748 1.00000000 :BAN00006: 6 0.291206 0.536594 0.99984944 :BAN00007: 7 0.367524 0.536796 0.99956157 :BAN00008: 8 0.408686 0.557364 0.89361172 :BAN00009: 9 0.459632 1.218493 0.23311092 :BAN00010: 10 1.017277 2.293588 0.00000000 :BAN00011: 11 1.150635 2.304014 0.00000000 :BAN00012: 12 1.279696 2.360008 0.00000000 :BAN00013: 13 1.734596 3.311569 0.00000000 :BAN00014: 14 1.999746 3.311570 0.00000000 Energy to separate low and high energystates: -0.13147 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5335231924 :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 = 7.6339 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2039 3.1871 4.2212 0.0159 1.0623 2.1246 0.0000 0.8824 0.8187 0.8823 1.6374 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 2.9926 -3.4086 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: 0.2038 0.1734 0.1945 0.3086 4.2203 0.3869 0.0159 0.3820 :VZZ001: EFG INSIDE SPHERE 1 = -0.001974 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.126134 :SUM : SUM OF EIGENVALUES = -8.356201246 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.15 in Band of energy 0.54504 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 -3.240457 -3.210214 1.00000000 :BAN00002: 2 -3.232339 -3.210154 1.00000000 :BAN00003: 3 -3.231945 -3.209969 1.00000000 :BAN00004: 4 -0.047157 0.416227 1.00000000 :BAN00005: 5 0.321394 0.520935 1.00000000 :BAN00006: 6 0.414468 0.703213 0.86572358 :BAN00007: 7 0.514346 0.703453 0.00814277 :BAN00008: 8 0.564101 0.726436 0.00000000 :BAN00009: 9 0.636653 1.262233 0.00000000 :BAN00010: 10 1.111112 2.312294 0.00000000 :BAN00011: 11 1.235562 2.324697 0.00000000 :BAN00012: 12 1.336211 2.389767 0.00000000 Energy to separate low and high energystates: -0.09716 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5335231924 :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 = 5.3551 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.2110 3.2143 1.9156 0.0114 1.0714 2.1428 0.0000 0.2801 0.4517 0.2799 0.9037 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 2.9915 -3.2228 0.0004 -3.2232 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 0.2206 0.2226 0.3825 1.9149 0.4279 0.0110 0.4462 :VZZ001: EFG INSIDE SPHERE 1 = -0.001366 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.873866 :SUM : SUM OF EIGENVALUES = -8.532891472 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. 2.37410 in Band of energy 0.28209 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.37 in Band of energy 0.28209 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.064594708 Ry :2S 001: 2S -59.063747119 Ry :2PP001: 2P* -50.852263852 Ry :2P 001: 2P -49.938182247 Ry :3S 001: 3S -5.876723087 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.063899382 Ry :2S 001: 2S -58.967480831 Ry :2PP001: 2P* -50.779204939 Ry :2P 001: 2P -49.863199326 Ry :3S 001: 3S -5.684285743 Ry :CINT001 Core Integral Atom 1 Up 5.999400 Dn 5.999338 Total 11.998738 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.192546 0.000000 15215.041762 15222.234308 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -52.735 0.000 -254.287 -307.022 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492172 DN = 0.518727 TOT = 1.010899 :NTO001: CHARGE SPHERE 1 UP = 13.633354 DN = 11.354473 TOT = 24.987827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.504339 DN = 0.496657 TOT = 1.000996 :OTO001: CHARGE SPHERE 1 UP = 13.657141 DN = 11.341863 TOT = 24.999004 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0261368 DN = 0.0558642 TOT = 0.0820010 :DIS : CHARGE DISTANCE ( 0.055864 for atom 1 spin 2) 0.164002 ****************************************************** * 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 0.52367 RMS 2.358E-02 , 4.499E+00 % :CHARG: CLM CHARGE /ATOM 89.68077 RMS 5.962E+00 , 2.660E-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 3.12E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.07E-01 1.00E+00 4 3.91E-02 8.35E-01 8.49E-01 2.23E-01 2.50E-01 1.13E-01 3.08E-01 1.00E+00 5 4.39E-02 7.78E-01 7.29E-01 3.25E-01 2.50E-01 2.23E-01 5.00E-01 1.00E+00 6 5.06E-02 6.62E-01 6.53E-01 4.83E-01 9.59E-01 3.25E-01 5.58E-01 1.00E+00 7 6.73E-02 5.76E-01 5.57E-01 7.37E-01 9.84E-01 4.83E-01 5.43E-01 1.00E+00 8 1.01E-01 -1.00E+00 4.10E-01 -1.00E+01 1.00E+00 7.37E-01 4.79E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9958E+00 0.3774E+00 0.1166E+01 0.1010E+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : SLambda= 0.9165751 Max 0.9165751 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.564740E+00 0.000000E+00 6.924233E+00 6.784962E+00 1.279396E+01 0.000000E+00 2 5.534646E-02 0.000000E+00 1.455810E-02 2.133315E-01 2.721974E-01 0.000000E+00 3 1.880764E-03 0.000000E+00 2.296488E-03 1.525687E-03 3.199961E-03 0.000000E+00 4 1.400157E-05 0.000000E+00 1.452741E-06 1.700891E-04 1.794202E-04 0.000000E+00 5 2.551648E-07 0.000000E+00 8.015567E-08 7.512119E-06 7.720131E-06 0.000000E+00 6 3.059907E-16 0.000000E+00 4.404870E-09 3.024412E-06 3.177949E-06 0.000000E+00 7 9.531276E-08 0.000000E+00 -1.535163E-16 2.759905E-07 2.886545E-07 0.000000E+00 :INFO : Singular value 1.279E+01 Weight 1.000E+00 Projection 6.392E-02 :INFO : Singular value 2.722E-01 Weight 1.000E+00 Projection -1.481E-01 :INFO : Singular value 3.216E-03 Weight 9.574E-01 Projection 4.760E+00 :INFO : Singular value 1.788E-04 Weight 6.497E-02 Projection 8.254E-02 :INFO : Singular value 7.716E-06 Weight 1.293E-04 Projection 9.139E-05 :INFO : Singular value 3.234E-06 Weight 2.272E-05 Projection 1.494E-04 :INFO : Singular value 2.832E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.02/7 = 43.18 % :TRUST: Step 1.61E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 7/8 RESCALE 8.27 RED 0.38 PRED 0.41 NEXT 0.13 :DIRP : |MSR1|= 1.111E-01 |PRATT|= 9.737E-02 ANGLE= 7.1 DEGREES :DIRQ : |MSR1|= 2.831E-01 |PRATT|= 2.385E-01 ANGLE= 7.4 DEGREES :DIRT : |MSR1|= 3.041E-01 |PRATT|= 2.576E-01 ANGLE= 7.4 DEGREES :MIX : MSD1 REGULARIZATION: 6.78E-04 GREED: 0.1470 Newton 1.00 1.181 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.491959 DN = 0.527236 TOT = 1.019194 :CTO001: CHARGE SPHERE 1 UP = 13.625283 DN = 11.355523 TOT = 24.980806 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03528 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.26976 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.23448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.09750981E-02 -9.129E-04 -8.585E-04 :PUP002: 0 -1 -1 1.32734751E-04 -7.811E-04 -7.436E-04 :PUP003: 1 0 -1 1.30369888E-04 -7.876E-04 -7.482E-04 :PUP004: 1 -1 0 1.28080551E-04 -7.885E-04 -7.490E-04 :PUP005: 0 0 -2 -1.87586630E-03 -1.524E-04 -1.458E-04 :PUP006: 0 -2 0 -1.87625173E-03 -1.520E-04 -1.457E-04 :PUP007: 2 0 0 -1.87653550E-03 -1.534E-04 -1.466E-04 :PUP008: 1 -1 -2 -3.46807642E-03 -1.799E-04 -1.730E-04 :PUP009: 1 -2 -1 -3.46851913E-03 -1.798E-04 -1.730E-04 :PUP010: 2 -1 -1 -3.46878716E-03 -1.795E-04 -1.727E-04 :PUP011: 0 -2 -2 -3.59500072E-04 -9.533E-06 -1.003E-05 :PUP012: 2 0 -2 -3.59245676E-04 -7.452E-06 -8.530E-06 :PDN001: 0 0 0 1.99418181E-02 7.232E-04 4.908E-04 :PDN002: 0 -1 -1 -1.70490245E-03 -6.875E-04 -5.966E-04 :PDN003: 1 0 -1 -1.70718933E-03 -6.995E-04 -6.059E-04 :PDN004: 1 -1 0 -1.70770693E-03 -7.017E-04 -6.078E-04 :PDN005: 0 0 -2 -1.63745820E-03 -1.680E-04 -1.455E-04 :PDN006: 0 -2 0 -1.63718112E-03 -1.682E-04 -1.457E-04 :PDN007: 2 0 0 -1.63764779E-03 -1.663E-04 -1.440E-04 :PDN008: 1 -1 -2 -1.51945570E-03 -3.868E-05 -4.997E-05 :PDN009: 1 -2 -1 -1.51984453E-03 -3.863E-05 -4.997E-05 :PDN010: 2 -1 -1 -1.52002598E-03 -4.009E-05 -5.114E-05 :PDN011: 0 -2 -2 -7.59158845E-05 1.601E-05 1.137E-05 :PDN012: 2 0 -2 -7.55934280E-05 1.596E-05 1.122E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14559524 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|| 1.00 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 = 0.53773E+00 :EFG001: EFG = -0.00830 *10**21 V / m**2 V20 TOT/SRF= -0.00719 -0.00007 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 0.00415 0.00000 0.00000 0.00415 0.00000 0.00000 0.00000 0.00415 0.00000 0.00000 0.00415 0.00000 0.00000 0.00000 -0.00830 0.00000 0.00000 -0.00830 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 0.3440236E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2650360E-03 :DEN : DENSITY INTEGRAL = -1069.48543288 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22252 -0.22252 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22252 -0.22252 :VZERO:v0,v0c,v0x -0.98836 -0.22252 -0.76584 v5,v5c,v5x -0.98836 -0.22252 -0.76584 :VZERY:v0,v0c,v0x -0.98836 -0.22252 -0.76583 v5,v5c,v5x -0.98836 -0.22252 -0.76583 :VZERX:v0,v0c,v0x -0.98838 -0.22255 -0.76583 v5,v5c,v5x -0.98838 -0.22255 -0.76583 :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)= -3.363 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3826 E(BOTTOM)= 0.126 E(TOP)= 0.640 0 1 131 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: -3.3869204 -3.3864773 -3.3864542 -0.0707258 0.3763388 :EIG00006: 0.3763543 0.3803318 0.4714659 0.4714939 2.2964719 :EIG00011: 2.2964786 2.3137154 2.7823181 2.7823343 2.8231842 :EIG00016: 2.9723698 2.9723851 3.3904927 3.3904942 3.4134485 :EIG00021: 4.1936609 5.1694581 5.1694600 5.1812977 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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)= -3.2267 E(BOTTOM)= -3.276 E(TOP)= -3.178 1 2 173 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: -3.2036790 -3.2031857 -3.2031669 -0.0432699 0.5181717 :EIG00006: 0.5181802 0.5226613 0.6491039 0.6491347 2.3074369 :EIG00011: 2.3074448 2.3229857 2.8198784 2.8198979 2.8896336 :EIG00016: 3.0189667 3.0189851 3.4298233 3.4298239 3.4539334 :EIG00021: 4.2319673 5.2237643 5.2237662 5.2368969 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.414004 -3.386498 1.00000000 :BAN00002: 2 -3.406728 -3.386477 1.00000000 :BAN00003: 3 -3.406440 -3.386257 1.00000000 :BAN00004: 4 -0.074031 0.311590 1.00000000 :BAN00005: 5 0.203547 0.387901 1.00000000 :BAN00006: 6 0.300005 0.547685 0.99971753 :BAN00007: 7 0.377689 0.547881 0.99920187 :BAN00008: 8 0.417266 0.568573 0.87880391 :BAN00009: 9 0.468485 1.225844 0.23149244 :BAN00010: 10 1.026403 2.301518 0.00000000 :BAN00011: 11 1.160160 2.312075 0.00000000 :BAN00012: 12 1.286145 2.367963 0.00000000 :BAN00013: 13 1.744507 3.319668 0.00000000 :BAN00014: 14 2.006723 3.319675 0.00000000 Energy to separate low and high energystates: -0.12403 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5426923196 :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 = 7.6156 (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 3.1882 4.2007 0.0159 1.0626 2.1255 0.0000 0.8826 0.8118 0.8826 1.6235 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 2.9926 -3.3980 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 0.1955 0.3177 4.2002 0.3958 0.0159 0.3913 :VZZ001: EFG INSIDE SPHERE 1 = -0.001902 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.109215 :SUM : SUM OF EIGENVALUES = -8.286153441 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55442 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. 2.73730 in Band of energy 0.60732 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60732 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 -3.233592 -3.203219 1.00000000 :BAN00002: 2 -3.225422 -3.203186 1.00000000 :BAN00003: 3 -3.225043 -3.202988 1.00000000 :BAN00004: 4 -0.046598 0.419967 1.00000000 :BAN00005: 5 0.326252 0.526184 1.00000000 :BAN00006: 6 0.418615 0.709415 0.87998236 :BAN00007: 7 0.519804 0.709646 0.01079460 :BAN00008: 8 0.569719 0.732727 0.00000000 :BAN00009: 9 0.644201 1.263388 0.00000000 :BAN00010: 10 1.114430 2.311396 0.00000000 :BAN00011: 11 1.238128 2.323866 0.00000000 :BAN00012: 12 1.339087 2.389972 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.)= 0.5426923196 :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 = 5.3649 (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 1.9192 0.0116 1.0733 2.1462 0.0000 0.2773 0.4549 0.2773 0.9096 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 2.9915 -3.2159 0.0004 -3.2163 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: 0.2115 0.2226 0.2277 0.3876 1.9185 0.4331 0.0113 0.4518 :VZZ001: EFG INSIDE SPHERE 1 = 0.003295 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.890779 :SUM : SUM OF EIGENVALUES = -8.491819492 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.32627 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. 2.41275 in Band of energy 0.32627 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.32627 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.069922496 Ry :2S 001: 2S -59.052775933 Ry :2PP001: 2P* -50.843356401 Ry :2P 001: 2P -49.929100202 Ry :3S 001: 3S -5.865544985 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.069537463 Ry :2S 001: 2S -58.959711728 Ry :2PP001: 2P* -50.772831813 Ry :2P 001: 2P -49.856707048 Ry :3S 001: 3S -5.677058250 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 7.222885 0.000000 15215.185509 15222.408394 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -48.017 0.000 -258.565 -306.582 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493740 DN = 0.525896 TOT = 1.019637 :NTO001: CHARGE SPHERE 1 UP = 13.614865 DN = 11.364212 TOT = 24.979078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.491959 DN = 0.527236 TOT = 1.019194 :OTO001: CHARGE SPHERE 1 UP = 13.625283 DN = 11.355523 TOT = 24.980806 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0246270 DN = 0.0104622 TOT = 0.0350892 :DIS : CHARGE DISTANCE ( 0.024627 for atom 1 spin 1) 0.070178 ****************************************************** * 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 0.52127 RMS 2.483E-03 , 4.673E-01 % :CHARG: CLM CHARGE /ATOM 89.67287 RMS 1.589E+00 , 7.092E-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 3.12E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.07E-01 1.00E+00 4 3.91E-02 8.35E-01 8.49E-01 2.23E-01 2.50E-01 1.13E-01 3.08E-01 1.00E+00 5 4.39E-02 7.78E-01 7.29E-01 3.25E-01 2.50E-01 2.23E-01 5.00E-01 1.00E+00 6 5.06E-02 6.62E-01 6.53E-01 4.83E-01 9.59E-01 3.25E-01 5.58E-01 1.00E+00 7 6.73E-02 5.76E-01 5.57E-01 7.37E-01 9.84E-01 4.83E-01 5.43E-01 1.00E+00 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 -1.00E+00 1.34E-01 -1.00E+01 1.00E+00 1.18E+00 3.04E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1055E+01 0.3929E+00 0.1160E+01 0.1069E+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : SLambda= 1.0168318 Max 1.0168318 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.611086E+00 0.000000E+00 8.268243E+00 7.241486E+00 1.496883E+01 0.000000E+00 2 4.706130E-01 0.000000E+00 6.239639E-01 6.653164E-01 1.136612E+00 0.000000E+00 3 3.996338E-02 0.000000E+00 9.489903E-03 9.306683E-02 1.527946E-01 0.000000E+00 4 9.955036E-06 0.000000E+00 1.614472E-06 1.211005E-04 1.264444E-04 0.000000E+00 5 1.678577E-16 0.000000E+00 2.224894E-07 6.425778E-06 6.856484E-06 0.000000E+00 6 6.581952E-08 0.000000E+00 4.837460E-08 2.500420E-06 2.774319E-06 0.000000E+00 7 2.349081E-07 0.000000E+00 2.877916E-09 8.183158E-07 1.025148E-06 0.000000E+00 8 3.496305E-07 0.000000E+00 -5.005434E-16 1.646065E-07 1.965331E-07 0.000000E+00 :INFO : Singular value 1.497E+01 Weight 1.000E+00 Projection 3.549E-03 :INFO : Singular value 1.139E+00 Weight 1.000E+00 Projection 1.408E-03 :INFO : Singular value 1.525E-01 Weight 1.000E+00 Projection 1.472E-01 :INFO : Singular value 1.268E-04 Weight 2.973E-02 Projection 8.731E-02 :INFO : Singular value 6.872E-06 Weight 9.005E-05 Projection 2.763E-05 :INFO : Singular value 2.899E-06 Weight 1.603E-05 Projection -1.594E-04 :INFO : Singular value 9.948E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.929E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.03/8 = 37.87 % :TRUST: Step 2.41E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 9.46 RED 0.25 PRED 0.13 NEXT 0.65 :DIRP : |MSR1|= 5.277E-03 |PRATT|= 1.153E-02 ANGLE= 47.3 DEGREES :DIRQ : |MSR1|= 2.452E-02 |PRATT|= 6.359E-02 ANGLE= 27.5 DEGREES :DIRT : |MSR1|= 2.508E-02 |PRATT|= 6.463E-02 ANGLE= 28.5 DEGREES :MIX : MSE1 REGULARIZATION: 7.24E-04 GREED: 0.2170 Newton 1.00 0.388 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492592 DN = 0.528178 TOT = 1.020770 :CTO001: CHARGE SPHERE 1 UP = 13.621504 DN = 11.357726 TOT = 24.979230 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03559 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.26378 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.22819 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10191540E-02 4.406E-05 1.263E-04 :PUP002: 0 -1 -1 1.65038987E-04 3.230E-05 4.560E-05 :PUP003: 1 0 -1 1.63078569E-04 3.271E-05 4.839E-05 :PUP004: 1 -1 0 1.60803977E-04 3.272E-05 4.866E-05 :PUP005: 0 0 -2 -1.87196711E-03 3.899E-06 -2.020E-06 :PUP006: 0 -2 0 -1.87240691E-03 3.845E-06 -2.350E-06 :PUP007: 2 0 0 -1.87264993E-03 3.886E-06 -1.883E-06 :PUP008: 1 -1 -2 -3.46152956E-03 6.547E-06 2.377E-06 :PUP009: 1 -2 -1 -3.46199981E-03 6.519E-06 2.221E-06 :PUP010: 2 -1 -1 -3.46217231E-03 6.615E-06 2.615E-06 :PUP011: 0 -2 -2 -3.58072849E-04 1.427E-06 3.042E-06 :PUP012: 2 0 -2 -3.57800473E-04 1.445E-06 2.709E-06 :PDN001: 0 0 0 1.99750280E-02 3.321E-05 -2.976E-05 :PDN002: 0 -1 -1 -1.70436081E-03 5.416E-07 -3.281E-06 :PDN003: 1 0 -1 -1.70647137E-03 7.180E-07 -3.047E-07 :PDN004: 1 -1 0 -1.70701084E-03 6.961E-07 1.846E-07 :PDN005: 0 0 -2 -1.63779489E-03 -3.367E-07 -2.771E-06 :PDN006: 0 -2 0 -1.63756976E-03 -3.886E-07 -2.939E-06 :PDN007: 2 0 0 -1.63778139E-03 -1.336E-07 -2.244E-06 :PDN008: 1 -1 -2 -1.51137230E-03 8.083E-06 1.315E-05 :PDN009: 1 -2 -1 -1.51174923E-03 8.095E-06 1.319E-05 :PDN010: 2 -1 -1 -1.51193522E-03 8.091E-06 1.345E-05 :PDN011: 0 -2 -2 -7.41583868E-05 1.757E-06 4.130E-06 :PDN012: 2 0 -2 -7.39390645E-05 1.654E-06 3.752E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14575938 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|| 1.00 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 = 0.53857E+00 :EFG001: EFG = -0.00678 *10**21 V / m**2 V20 TOT/SRF= -0.00587 -0.00007 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 0.00339 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 -0.00678 0.00000 0.00000 -0.00678 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 0.3449118E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2651818E-03 :DEN : DENSITY INTEGRAL = -1069.41206664 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22289 -0.22289 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22289 -0.22289 :VZERO:v0,v0c,v0x -0.98934 -0.22289 -0.76645 v5,v5c,v5x -0.98934 -0.22289 -0.76645 :VZERY:v0,v0c,v0x -0.98934 -0.22289 -0.76645 v5,v5c,v5x -0.98934 -0.22289 -0.76645 :VZERX:v0,v0c,v0x -0.98935 -0.22291 -0.76644 v5,v5c,v5x -0.98935 -0.22291 -0.76644 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3419 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3419 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)= 0.3811 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 127 APW+lo :E0_0001: E( 0)= 0.3419 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: -3.3889704 -3.3885254 -3.3885084 -0.0704920 0.3748770 :EIG00006: 0.3748881 0.3788603 0.4697316 0.4697535 2.2968826 :EIG00011: 2.2968888 2.3141505 2.7823283 2.7823428 2.8228103 :EIG00016: 2.9723220 2.9723358 3.3903594 3.3903601 3.4133065 :EIG00021: 4.1934217 5.1688007 5.1688017 5.1806032 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3419 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3419 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 1 126 APW+lo :E0_0001: E( 0)= 0.3419 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: -3.2064237 -3.2059298 -3.2059149 -0.0430027 0.5162084 :EIG00006: 0.5162151 0.5206853 0.6470389 0.6470642 2.3078620 :EIG00011: 2.3078690 2.3234521 2.8199287 2.8199463 2.8892728 :EIG00016: 3.0187919 3.0188083 3.4294425 3.4294433 3.4535703 :EIG00021: 4.2317151 5.2231757 5.2231769 5.2362698 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388554 1.00000000 :BAN00002: 2 -3.408751 -3.388525 1.00000000 :BAN00003: 3 -3.408459 -3.388309 1.00000000 :BAN00004: 4 -0.073797 0.310557 1.00000000 :BAN00005: 5 0.202513 0.386474 1.00000000 :BAN00006: 6 0.299428 0.545912 0.99972747 :BAN00007: 7 0.376226 0.546113 0.99922805 :BAN00008: 8 0.415702 0.566758 0.87949250 :BAN00009: 9 0.466758 1.225897 0.23119803 :BAN00010: 10 1.025826 2.301945 0.00000000 :BAN00011: 11 1.159663 2.312467 0.00000000 :BAN00012: 12 1.286068 2.368388 0.00000000 :BAN00013: 13 1.743988 3.320053 0.00000000 :BAN00014: 14 2.006488 3.320058 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.)= 0.5410612059 :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: 0.2042 3.1871 4.2040 0.0159 1.0623 2.1247 0.0000 0.8832 0.8129 0.8831 1.6252 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2040 0.1814 0.1950 0.3168 4.2033 0.3944 0.0159 0.3899 :VZZ001: EFG INSIDE SPHERE 1 = -0.002601 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.109647 :SUM : SUM OF EIGENVALUES = -8.298499131 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55264 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 0.60599 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60599 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 -3.236267 -3.205969 1.00000000 :BAN00002: 2 -3.228123 -3.205930 1.00000000 :BAN00003: 3 -3.227741 -3.205735 1.00000000 :BAN00004: 4 -0.046330 0.418741 1.00000000 :BAN00005: 5 0.325193 0.524296 1.00000000 :BAN00006: 6 0.417369 0.706967 0.87927407 :BAN00007: 7 0.517835 0.707200 0.01107988 :BAN00008: 8 0.567642 0.730213 0.00000000 :BAN00009: 9 0.642138 1.263437 0.00000000 :BAN00010: 10 1.113323 2.311847 0.00000000 :BAN00011: 11 1.237133 2.324267 0.00000000 :BAN00012: 12 1.339071 2.390198 0.00000000 Energy to separate low and high energystates: -0.09633 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5410612059 :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 = 5.3662 (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 3.2180 1.9224 0.0115 1.0725 2.1453 0.0000 0.2778 0.4557 0.2776 0.9112 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 2.9915 -3.2186 0.0004 -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 0.2266 0.3865 1.9216 0.4317 0.0112 0.4504 :VZZ001: EFG INSIDE SPHERE 1 = 0.002670 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.890353 :SUM : SUM OF EIGENVALUES = -8.503391749 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32521 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. 2.40174 in Band of energy 0.32521 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32521 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.074150829 Ry :2S 001: 2S -59.057022033 Ry :2PP001: 2P* -50.847664005 Ry :2P 001: 2P -49.933402069 Ry :3S 001: 3S -5.867707825 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.073784335 Ry :2S 001: 2S -58.964432854 Ry :2PP001: 2P* -50.777507131 Ry :2P 001: 2P -49.861385678 Ry :3S 001: 3S -5.679968785 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 7.209578 0.000000 15215.223997 15222.433574 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.996 0.000 -258.651 -306.647 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492183 DN = 0.524004 TOT = 1.016187 :NTO001: CHARGE SPHERE 1 UP = 13.616854 DN = 11.365683 TOT = 24.982537 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492592 DN = 0.528178 TOT = 1.020770 :OTO001: CHARGE SPHERE 1 UP = 13.621504 DN = 11.357726 TOT = 24.979230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0112019 DN = 0.0113502 TOT = 0.0225521 :DIS : CHARGE DISTANCE ( 0.011350 for atom 1 spin 2) 0.045104 ****************************************************** * 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 0.52222 RMS 2.342E-03 , 4.394E-01 % :CHARG: CLM CHARGE /ATOM 89.67093 RMS 8.654E-01 , 3.863E-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 3.12E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.07E-01 1.00E+00 4 3.91E-02 8.35E-01 8.49E-01 2.23E-01 2.50E-01 1.13E-01 3.08E-01 1.00E+00 5 4.39E-02 7.78E-01 7.29E-01 3.25E-01 2.50E-01 2.23E-01 5.00E-01 1.00E+00 6 5.06E-02 6.62E-01 6.53E-01 4.83E-01 9.59E-01 3.25E-01 5.58E-01 1.00E+00 7 6.73E-02 5.76E-01 5.57E-01 7.37E-01 9.84E-01 4.83E-01 5.43E-01 1.00E+00 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 -1.00E+00 6.53E-01 -1.00E+01 1.00E+00 3.88E-01 2.51E-02 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1028E+01 0.5337E+00 0.1546E+01 0.1069E+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : SLambda= 1.0627818 Max 1.0627818 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.783061E+00 0.000000E+00 7.364012E+00 6.444491E+00 1.364267E+01 0.000000E+00 2 7.722298E-01 0.000000E+00 9.652444E-01 1.048321E+00 1.701574E+00 0.000000E+00 3 2.891020E-01 0.000000E+00 1.190754E-01 5.033340E-01 9.881775E-01 0.000000E+00 4 2.833343E-03 0.000000E+00 1.838537E-03 3.827552E-03 7.440744E-03 0.000000E+00 5 1.928019E-06 0.000000E+00 2.255649E-07 2.326580E-05 2.720473E-05 0.000000E+00 6 1.161407E-08 0.000000E+00 5.332125E-08 1.992124E-06 1.196733E-07 0.000000E+00 7 1.461897E-07 7.770076E-08 1.640145E-08 1.094805E-06 2.125786E-06 0.000000E+00 8 1.461897E-07 -7.770076E-08 7.940551E-10 1.085912E-07 1.370921E-06 0.000000E+00 :INFO : Singular value 1.365E+01 Weight 1.000E+00 Projection 1.149E-03 :INFO : Singular value 1.730E+00 Weight 1.000E+00 Projection 1.929E-02 :INFO : Singular value 9.717E-01 Weight 1.000E+00 Projection 9.099E-03 :INFO : Singular value 7.445E-03 Weight 9.926E-01 Projection 5.090E-01 :INFO : Singular value 2.719E-05 Weight 1.777E-03 Projection 2.059E-03 :INFO : Singular value 2.171E-06 Weight 1.135E-05 Projection 3.132E-05 :INFO : Singular value 1.354E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.186E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.99/8 = 49.93 % :TRUST: Step 1.94E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 10.94 RED 0.57 PRED 0.65 NEXT 0.27 :DIRP : |MSR1|= 1.043E-02 |PRATT|= 1.255E-02 ANGLE= 5.7 DEGREES :DIRQ : |MSR1|= 4.357E-02 |PRATT|= 3.464E-02 ANGLE= 15.8 DEGREES :DIRT : |MSR1|= 4.480E-02 |PRATT|= 3.685E-02 ANGLE= 16.6 DEGREES :MIX : MSE1 REGULARIZATION: 6.44E-04 GREED: 0.3000 Newton 1.00 1.216 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492895 DN = 0.525417 TOT = 1.018312 :CTO001: CHARGE SPHERE 1 UP = 13.614988 DN = 11.366699 TOT = 24.981688 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03252 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24829 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10493869E-02 3.023E-05 3.099E-05 :PUP002: 0 -1 -1 1.83878474E-04 1.884E-05 2.664E-05 :PUP003: 1 0 -1 1.84234548E-04 2.116E-05 2.898E-05 :PUP004: 1 -1 0 1.82202561E-04 2.140E-05 2.924E-05 :PUP005: 0 0 -2 -1.87712746E-03 -5.160E-06 -3.137E-06 :PUP006: 0 -2 0 -1.87781092E-03 -5.404E-06 -3.395E-06 :PUP007: 2 0 0 -1.87770264E-03 -5.053E-06 -3.000E-06 :PUP008: 1 -1 -2 -3.46493723E-03 -3.408E-06 -2.161E-06 :PUP009: 1 -2 -1 -3.46552032E-03 -3.521E-06 -2.280E-06 :PUP010: 2 -1 -1 -3.46541286E-03 -3.241E-06 -2.002E-06 :PUP011: 0 -2 -2 -3.56694559E-04 1.378E-06 9.644E-07 :PUP012: 2 0 -2 -3.56711463E-04 1.089E-06 6.290E-07 :PDN001: 0 0 0 1.98745665E-02 -1.005E-04 -1.216E-04 :PDN002: 0 -1 -1 -1.70141746E-03 2.943E-06 1.385E-05 :PDN003: 1 0 -1 -1.70108470E-03 5.387E-06 1.656E-05 :PDN004: 1 -1 0 -1.70119924E-03 5.812E-06 1.706E-05 :PDN005: 0 0 -2 -1.64162312E-03 -3.828E-06 -6.506E-07 :PDN006: 0 -2 0 -1.64154652E-03 -3.977E-06 -7.795E-07 :PDN007: 2 0 0 -1.64128472E-03 -3.503E-06 -3.826E-07 :PDN008: 1 -1 -2 -1.50631656E-03 5.056E-06 3.655E-06 :PDN009: 1 -2 -1 -1.50667392E-03 5.075E-06 3.671E-06 :PDN010: 2 -1 -1 -1.50665090E-03 5.284E-06 3.931E-06 :PDN011: 0 -2 -2 -7.14037297E-05 2.755E-06 1.974E-06 :PDN012: 2 0 -2 -7.14792641E-05 2.460E-06 1.715E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577081 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|| 1.00 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 = -0.00064 *10**21 V / m**2 V20 TOT/SRF= -0.00055 -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 0.00032 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 -0.00064 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 0.3497557E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2693853E-03 :DEN : DENSITY INTEGRAL = -1069.45931513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22264 -0.22264 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22264 -0.22264 :VZERO:v0,v0c,v0x -0.98914 -0.22264 -0.76650 v5,v5c,v5x -0.98914 -0.22264 -0.76650 :VZERY:v0,v0c,v0x -0.98913 -0.22264 -0.76649 v5,v5c,v5x -0.98913 -0.22264 -0.76649 :VZERX:v0,v0c,v0x -0.98914 -0.22264 -0.76650 v5,v5c,v5x -0.98914 -0.22264 -0.76650 :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)= -3.4092 E(BOTTOM)= -3.455 E(TOP)= -3.364 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3815 E(BOTTOM)= 0.125 E(TOP)= 0.638 0 1 126 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: -3.3881451 -3.3876931 -3.3876900 -0.0712929 0.3753060 :EIG00006: 0.3753082 0.3792898 0.4701034 0.4701072 2.2959104 :EIG00011: 2.2959112 2.3131616 2.7815954 2.7815971 2.8223707 :EIG00016: 2.9716217 2.9716236 3.3897798 3.3897805 3.4127236 :EIG00021: 4.1927461 5.1682240 5.1682245 5.1800364 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.5354 E(BOTTOM)= 0.253 E(TOP)= 0.818 0 1 133 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: -3.2069692 -3.2064685 -3.2064677 -0.0435788 0.5153808 :EIG00006: 0.5153812 0.5198542 0.6464782 0.6464820 2.3073500 :EIG00011: 2.3073521 2.3229325 2.8194193 2.8194243 2.8885949 :EIG00016: 3.0182136 3.0182175 3.4289666 3.4289673 3.4530820 :EIG00021: 4.2311060 5.2224480 5.2224486 5.2355439 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.415205 -3.387744 1.00000000 :BAN00002: 2 -3.407953 -3.387691 1.00000000 :BAN00003: 3 -3.407643 -3.387487 1.00000000 :BAN00004: 4 -0.074598 0.310678 1.00000000 :BAN00005: 5 0.202440 0.386861 1.00000000 :BAN00006: 6 0.299188 0.546522 0.99969557 :BAN00007: 7 0.376663 0.546736 0.99914329 :BAN00008: 8 0.415971 0.567397 0.87653340 :BAN00009: 9 0.467118 1.225253 0.23088792 :BAN00010: 10 1.025540 2.300957 0.00000000 :BAN00011: 11 1.159333 2.311505 0.00000000 :BAN00012: 12 1.285554 2.367404 0.00000000 :BAN00013: 13 1.743541 3.319069 0.00000000 :BAN00014: 14 2.006006 3.319069 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.)= 0.5412847176 :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: 0.2046 3.1879 4.1988 0.0159 1.0626 2.1253 0.0000 0.8829 0.8111 0.8826 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 2.9926 -3.3992 0.0001 -3.3997 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 0.1810 0.1954 0.3167 4.1982 0.3946 0.0159 0.3901 :VZZ001: EFG INSIDE SPHERE 1 = -0.005765 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106261 :SUM : SUM OF EIGENVALUES = -8.296905245 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55327 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. 2.73659 in Band of energy 0.60629 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60629 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 -3.236813 -3.206528 1.00000000 :BAN00002: 2 -3.228680 -3.206469 1.00000000 :BAN00003: 3 -3.228285 -3.206284 1.00000000 :BAN00004: 4 -0.046906 0.417999 1.00000000 :BAN00005: 5 0.324619 0.523475 1.00000000 :BAN00006: 6 0.416602 0.706137 0.88179965 :BAN00007: 7 0.517010 0.706377 0.01194175 :BAN00008: 8 0.567018 0.729383 0.00000000 :BAN00009: 9 0.641543 1.262843 0.00000000 :BAN00010: 10 1.112732 2.311327 0.00000000 :BAN00011: 11 1.236528 2.323748 0.00000000 :BAN00012: 12 1.338347 2.389652 0.00000000 Energy to separate low and high energystates: -0.09691 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5412847176 :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 3.2183 1.9252 0.0116 1.0726 2.1454 0.0000 0.2776 0.4567 0.2777 0.9133 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 2.9915 -3.2192 0.0004 -3.2196 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 0.4311 0.0112 0.4499 :VZZ001: EFG INSIDE SPHERE 1 = 0.000496 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893741 :SUM : SUM OF EIGENVALUES = -8.505205950 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32462 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. 2.40120 in Band of energy 0.32462 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32462 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.065215544 Ry :2S 001: 2S -59.053561182 Ry :2PP001: 2P* -50.843547221 Ry :2P 001: 2P -49.929342134 Ry :3S 001: 3S -5.866853882 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.064864967 Ry :2S 001: 2S -58.961592790 Ry :2PP001: 2P* -50.773864318 Ry :2P 001: 2P -49.857812504 Ry :3S 001: 3S -5.680527446 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 7.214151 0.000000 15215.107385 15222.321536 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.889 0.000 -257.129 -304.018 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493162 DN = 0.524251 TOT = 1.017414 :NTO001: CHARGE SPHERE 1 UP = 13.612488 DN = 11.368823 TOT = 24.981311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492895 DN = 0.525417 TOT = 1.018312 :OTO001: CHARGE SPHERE 1 UP = 13.614988 DN = 11.366699 TOT = 24.981688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0048063 DN = 0.0022265 TOT = 0.0070328 :DIS : CHARGE DISTANCE ( 0.004806 for atom 1 spin 1) 0.014066 ****************************************************** * 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 0.52141 RMS 6.028E-04 , 1.135E-01 % :CHARG: CLM CHARGE /ATOM 89.67576 RMS 2.941E-01 , 1.313E-02 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.07E-01 1.00E+00 4 3.91E-02 8.35E-01 8.49E-01 2.23E-01 2.50E-01 1.13E-01 3.08E-01 1.00E+00 5 4.39E-02 7.78E-01 7.29E-01 3.25E-01 2.50E-01 2.23E-01 5.00E-01 1.00E+00 6 5.06E-02 6.62E-01 6.53E-01 4.83E-01 9.59E-01 3.25E-01 5.58E-01 1.00E+00 7 6.73E-02 5.76E-01 5.57E-01 7.37E-01 9.84E-01 4.83E-01 5.43E-01 1.00E+00 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 -1.00E+00 2.75E-01 -1.00E+01 1.00E+00 1.22E+00 4.48E-02 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1164E+01 0.6122E+00 0.1386E+01 0.1164E+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : SLambda= 0.6959548 Max 0.6959548 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.989776E+00 0.000000E+00 6.846979E+00 5.532809E+00 9.687985E+00 0.000000E+00 2 2.385380E+00 0.000000E+00 3.514629E+00 1.718216E+00 3.383342E+00 0.000000E+00 3 4.340979E-01 0.000000E+00 4.575018E-01 4.296965E-01 7.313055E-01 0.000000E+00 4 7.897190E-02 0.000000E+00 1.793319E-02 3.191912E-01 3.830820E-01 0.000000E+00 5 3.309690E-05 0.000000E+00 1.647331E-05 8.218849E-05 1.062125E-04 0.000000E+00 6 5.092227E-07 0.000000E+00 7.836622E-08 4.804619E-06 5.400582E-06 0.000000E+00 7 1.176092E-08 0.000000E+00 3.351554E-08 6.480370E-07 7.812862E-07 0.000000E+00 8 1.369881E-07 0.000000E+00 4.413216E-09 7.279688E-08 8.249462E-08 0.000000E+00 :INFO : Singular value 9.697E+00 Weight 1.000E+00 Projection 2.572E-04 :INFO : Singular value 3.394E+00 Weight 1.000E+00 Projection -6.579E-03 :INFO : Singular value 7.345E-01 Weight 1.000E+00 Projection -3.080E-03 :INFO : Singular value 3.799E-01 Weight 1.000E+00 Projection -1.202E-02 :INFO : Singular value 1.063E-04 Weight 3.558E-02 Projection -1.141E-02 :INFO : Singular value 5.402E-06 Weight 9.533E-05 Projection 1.859E-04 :INFO : Singular value 7.814E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 8.241E-08 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.04/8 = 50.45 % :TRUST: Step 3.13E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 13.15 RED 0.33 PRED 0.27 NEXT 0.42 :DIRP : |MSR1|= 3.047E-03 |PRATT|= 3.893E-03 ANGLE= 34.3 DEGREES :DIRQ : |MSR1|= 8.478E-03 |PRATT|= 1.177E-02 ANGLE= 27.5 DEGREES :DIRT : |MSR1|= 9.009E-03 |PRATT|= 1.240E-02 ANGLE= 28.3 DEGREES :MIX : MSE1 REGULARIZATION: 5.53E-04 GREED: 0.3000 Newton 1.00 0.727 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493282 DN = 0.524775 TOT = 1.018058 :CTO001: CHARGE SPHERE 1 UP = 13.613424 DN = 11.368519 TOT = 24.981942 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03149 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24490 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21341 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10662844E-02 1.690E-05 2.965E-05 :PUP002: 0 -1 -1 1.87412836E-04 3.534E-06 -2.915E-06 :PUP003: 1 0 -1 1.87945279E-04 3.711E-06 -3.320E-06 :PUP004: 1 -1 0 1.86033059E-04 3.830E-06 -3.060E-06 :PUP005: 0 0 -2 -1.87677825E-03 3.492E-07 1.600E-06 :PUP006: 0 -2 0 -1.87745857E-03 3.523E-07 1.701E-06 :PUP007: 2 0 0 -1.87735880E-03 3.438E-07 1.539E-06 :PUP008: 1 -1 -2 -3.46421265E-03 7.246E-07 1.661E-06 :PUP009: 1 -2 -1 -3.46477702E-03 7.433E-07 1.758E-06 :PUP010: 2 -1 -1 -3.46468164E-03 7.312E-07 1.628E-06 :PUP011: 0 -2 -2 -3.56318512E-04 3.760E-07 4.678E-07 :PUP012: 2 0 -2 -3.56354216E-04 3.572E-07 5.381E-07 :PDN001: 0 0 0 1.98563352E-02 -1.823E-05 -7.324E-06 :PDN002: 0 -1 -1 -1.69376920E-03 7.648E-06 1.438E-05 :PDN003: 1 0 -1 -1.69319131E-03 7.893E-06 1.409E-05 :PDN004: 1 -1 0 -1.69322997E-03 7.969E-06 1.416E-05 :PDN005: 0 0 -2 -1.64184692E-03 -2.238E-07 -1.150E-06 :PDN006: 0 -2 0 -1.64177957E-03 -2.331E-07 -1.122E-06 :PDN007: 2 0 0 -1.64154450E-03 -2.598E-07 -1.354E-06 :PDN008: 1 -1 -2 -1.50623702E-03 7.954E-08 -1.837E-06 :PDN009: 1 -2 -1 -1.50658875E-03 8.518E-08 -1.827E-06 :PDN010: 2 -1 -1 -1.50653745E-03 1.135E-07 -1.834E-06 :PDN011: 0 -2 -2 -7.11442890E-05 2.594E-07 -2.368E-08 :PDN012: 2 0 -2 -7.12289513E-05 2.503E-07 6.128E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14576295 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|| 1.00 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 = 0.53751E+00 :EFG001: EFG = -0.00147 *10**21 V / m**2 V20 TOT/SRF= -0.00127 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 0.00074 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 0.00074 0.00000 0.00000 0.00000 -0.00147 0.00000 0.00000 -0.00147 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 0.3500821E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2702381E-03 :DEN : DENSITY INTEGRAL = -1069.43230028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22264 -0.22264 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22264 -0.22264 :VZERO:v0,v0c,v0x -0.98929 -0.22264 -0.76665 v5,v5c,v5x -0.98929 -0.22264 -0.76665 :VZERY:v0,v0c,v0x -0.98928 -0.22264 -0.76664 v5,v5c,v5x -0.98928 -0.22264 -0.76664 :VZERX:v0,v0c,v0x -0.98928 -0.22264 -0.76664 v5,v5c,v5x -0.98928 -0.22264 -0.76664 :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 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 120 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: -3.3889642 -3.3885115 -3.3885102 -0.0715277 0.3746576 :EIG00006: 0.3746588 0.3786388 0.4693784 0.4693799 2.2957052 :EIG00011: 2.2957057 2.3129655 2.7813020 2.7813037 2.8220466 :EIG00016: 2.9713166 2.9713184 3.3894395 3.3894398 3.4123873 :EIG00021: 4.1924631 5.1679467 5.1679468 5.1797548 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 169 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)= 0.3413 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: -3.2080671 -3.2075680 -3.2075645 -0.0437125 0.5145029 :EIG00006: 0.5145047 0.5189734 0.6455664 0.6455721 2.3073147 :EIG00011: 2.3073166 2.3229096 2.8192462 2.8192511 2.8882308 :EIG00016: 3.0179469 3.0179510 3.4286665 3.4286671 3.4527845 :EIG00021: 4.2309009 5.2221628 5.2221633 5.2352524 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388564 1.00000000 :BAN00002: 2 -3.408764 -3.388511 1.00000000 :BAN00003: 3 -3.408454 -3.388307 1.00000000 :BAN00004: 4 -0.074833 0.310133 1.00000000 :BAN00005: 5 0.201894 0.386221 1.00000000 :BAN00006: 6 0.298761 0.545781 0.99969724 :BAN00007: 7 0.376014 0.545995 0.99914759 :BAN00008: 8 0.415289 0.566643 0.87660519 :BAN00009: 9 0.466394 1.224990 0.23078333 :BAN00010: 10 1.025081 2.300757 0.00000000 :BAN00011: 11 1.158885 2.311296 0.00000000 :BAN00012: 12 1.285297 2.367205 0.00000000 :BAN00013: 13 1.743049 3.318869 0.00000000 :BAN00014: 14 2.005705 3.318869 0.00000000 Energy to separate low and high energystates: -0.12483 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405677022 :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: 0.2045 3.1875 4.1994 0.0159 1.0624 2.1250 0.0000 0.8830 0.8113 0.8828 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 2.9926 -3.4001 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3162 4.1990 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006328 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106234 :SUM : SUM OF EIGENVALUES = -8.302457411 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. 2.73610 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 -3.237891 -3.207624 1.00000000 :BAN00002: 2 -3.229763 -3.207568 1.00000000 :BAN00003: 3 -3.229372 -3.207381 1.00000000 :BAN00004: 4 -0.047040 0.417370 1.00000000 :BAN00005: 5 0.324039 0.522626 1.00000000 :BAN00006: 6 0.415907 0.705116 0.88167598 :BAN00007: 7 0.516129 0.705354 0.01209007 :BAN00008: 8 0.566203 0.728341 0.00000000 :BAN00009: 9 0.640636 1.262630 0.00000000 :BAN00010: 10 1.112167 2.311300 0.00000000 :BAN00011: 11 1.236008 2.323705 0.00000000 :BAN00012: 12 1.338061 2.389534 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.)= 0.5405677022 :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 = 5.3700 (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 3.2177 1.9264 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 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 2.9915 -3.2202 0.0004 -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: 0.2110 0.2214 0.2264 0.3855 1.9255 0.4305 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.000769 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893767 :SUM : SUM OF EIGENVALUES = -8.510170589 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. 2.39713 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 -512.066408968 Ry :2S 001: 2S -59.055037811 Ry :2PP001: 2P* -50.845007669 Ry :2P 001: 2P -49.930803745 Ry :3S 001: 3S -5.867714617 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.066055234 Ry :2S 001: 2S -58.963189992 Ry :2PP001: 2P* -50.775414872 Ry :2P 001: 2P -49.859366809 Ry :3S 001: 3S -5.681673450 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 7.210451 0.000000 15215.115342 15222.325793 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.965 0.000 -256.662 -303.627 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492779 DN = 0.523622 TOT = 1.016402 :NTO001: CHARGE SPHERE 1 UP = 13.612845 DN = 11.369477 TOT = 24.982322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493282 DN = 0.524775 TOT = 1.018058 :OTO001: CHARGE SPHERE 1 UP = 13.613424 DN = 11.368519 TOT = 24.981942 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0016764 DN = 0.0020253 TOT = 0.0037017 :DIS : CHARGE DISTANCE ( 0.002025 for atom 1 spin 2) 0.007403 ****************************************************** * 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 2.700E-04 , 5.086E-02 % :CHARG: CLM CHARGE /ATOM 89.67531 RMS 8.305E-02 , 3.707E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 4 3.91E-02 8.35E-01 8.49E-01 2.23E-01 2.50E-01 1.13E-01 3.08E-01 1.00E+00 5 4.39E-02 7.78E-01 7.29E-01 3.25E-01 2.50E-01 2.23E-01 5.00E-01 1.00E+00 6 5.06E-02 6.62E-01 6.53E-01 4.83E-01 9.59E-01 3.25E-01 5.58E-01 1.00E+00 7 6.73E-02 5.76E-01 5.57E-01 7.37E-01 9.84E-01 4.83E-01 5.43E-01 1.00E+00 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 -1.00E+00 4.21E-01 -1.00E+01 1.00E+00 7.27E-01 9.01E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1116E+01 0.7136E+00 0.1564E+01 0.1116E+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : SLambda= 0.4400816 Max 0.4400816 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.986173E+00 0.000000E+00 5.714972E+00 4.624999E+00 6.809401E+00 0.000000E+00 2 2.963720E+00 0.000000E+00 3.757977E+00 2.624422E+00 3.903664E+00 0.000000E+00 3 4.028386E-01 0.000000E+00 4.514432E-01 4.168088E-01 5.909932E-01 0.000000E+00 4 1.047853E-01 0.000000E+00 2.791783E-02 3.286835E-01 4.127817E-01 0.000000E+00 5 4.924414E-03 0.000000E+00 4.491385E-03 5.080033E-03 7.318956E-03 0.000000E+00 6 2.594544E-06 0.000000E+00 1.862093E-06 5.445258E-06 6.636050E-06 0.000000E+00 7 9.013776E-08 0.000000E+00 3.443658E-08 5.042150E-07 6.880551E-08 0.000000E+00 8 1.314961E-08 0.000000E+00 3.573480E-09 6.020964E-08 5.251129E-07 0.000000E+00 :INFO : Singular value 6.812E+00 Weight 1.000E+00 Projection 1.914E-05 :INFO : Singular value 3.909E+00 Weight 1.000E+00 Projection 4.612E-05 :INFO : Singular value 5.943E-01 Weight 1.000E+00 Projection -1.629E-04 :INFO : Singular value 4.098E-01 Weight 1.000E+00 Projection 7.869E-04 :INFO : Singular value 7.319E-03 Weight 9.960E-01 Projection 5.275E-02 :INFO : Singular value 6.666E-06 Weight 2.077E-04 Projection 3.281E-05 :INFO : Singular value 5.230E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.878E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.00/8 = 62.45 % :TRUST: Step 3.66E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 15.57 RED 0.31 PRED 0.42 NEXT 0.31 :DIRP : |MSR1|= 1.951E-03 |PRATT|= 2.064E-03 ANGLE= 6.0 DEGREES :DIRQ : |MSR1|= 4.197E-03 |PRATT|= 3.325E-03 ANGLE= 33.7 DEGREES :DIRT : |MSR1|= 4.628E-03 |PRATT|= 3.913E-03 ANGLE= 30.5 DEGREES :MIX : MSD1 REGULARIZATION: 4.62E-04 GREED: 0.3000 Newton 1.00 1.183 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493410 DN = 0.524292 TOT = 1.017702 :CTO001: CHARGE SPHERE 1 UP = 13.612470 DN = 11.369828 TOT = 24.982298 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03088 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24264 :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 2.10662441E-02 -4.031E-08 -9.135E-07 :PUP002: 0 -1 -1 1.83445219E-04 -3.968E-06 -4.130E-06 :PUP003: 1 0 -1 1.83450352E-04 -4.495E-06 -4.732E-06 :PUP004: 1 -1 0 1.81422905E-04 -4.610E-06 -4.868E-06 :PUP005: 0 0 -2 -1.87470378E-03 2.074E-06 2.441E-06 :PUP006: 0 -2 0 -1.87543175E-03 2.027E-06 2.395E-06 :PUP007: 2 0 0 -1.87547250E-03 1.886E-06 2.244E-06 :PUP008: 1 -1 -2 -3.46260330E-03 1.609E-06 1.886E-06 :PUP009: 1 -2 -1 -3.46320253E-03 1.574E-06 1.849E-06 :PUP010: 2 -1 -1 -3.46321637E-03 1.465E-06 1.728E-06 :PUP011: 0 -2 -2 -3.56287273E-04 3.124E-08 -3.799E-08 :PUP012: 2 0 -2 -3.56246420E-04 1.078E-07 4.343E-08 :PDN001: 0 0 0 1.98488399E-02 -7.495E-06 -7.052E-06 :PDN002: 0 -1 -1 -1.68107478E-03 1.269E-05 1.405E-05 :PDN003: 1 0 -1 -1.68095017E-03 1.224E-05 1.354E-05 :PDN004: 1 -1 0 -1.68099535E-03 1.223E-05 1.352E-05 :PDN005: 0 0 -2 -1.64294712E-03 -1.100E-06 -6.393E-07 :PDN006: 0 -2 0 -1.64282187E-03 -1.042E-06 -5.734E-07 :PDN007: 2 0 0 -1.64278858E-03 -1.244E-06 -8.019E-07 :PDN008: 1 -1 -2 -1.50877824E-03 -2.541E-06 -2.917E-06 :PDN009: 1 -2 -1 -1.50912581E-03 -2.537E-06 -2.914E-06 :PDN010: 2 -1 -1 -1.50910510E-03 -2.568E-06 -2.948E-06 :PDN011: 0 -2 -2 -7.14158102E-05 -2.715E-07 -4.517E-07 :PDN012: 2 0 -2 -7.14063631E-05 -1.774E-07 -3.446E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577200 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|| 1.00 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 = -0.00533 *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 0.3494952E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711402E-03 :DEN : DENSITY INTEGRAL = -1069.42269406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98925 -0.22259 -0.76665 v5,v5c,v5x -0.98925 -0.22259 -0.76665 :VZERY:v0,v0c,v0x -0.98924 -0.22260 -0.76665 v5,v5c,v5x -0.98924 -0.22260 -0.76665 :VZERX:v0,v0c,v0x -0.98925 -0.22260 -0.76665 v5,v5c,v5x -0.98925 -0.22260 -0.76665 :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 1 125 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: -3.3889628 -3.3885140 -3.3885048 -0.0716303 0.3746857 :EIG00006: 0.3746908 0.3786691 0.4693832 0.4693952 2.2955817 :EIG00011: 2.2955830 2.3128435 2.7811944 2.7811984 2.8220025 :EIG00016: 2.9712123 2.9712161 3.3893441 3.3893450 3.4122955 :EIG00021: 4.1923988 5.1679615 5.1679617 5.1797731 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 173 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: -3.2081926 -3.2076989 -3.2076842 -0.0437961 0.5143834 :EIG00006: 0.5143925 0.5188575 0.6454628 0.6454811 2.3072612 :EIG00011: 2.3072641 2.3228563 2.8191774 2.8191873 2.8881107 :EIG00016: 3.0178553 3.0178649 3.4285826 3.4285845 3.4526999 :EIG00021: 4.2308505 5.2221082 5.2221088 5.2351995 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.416013 -3.388554 1.00000000 :BAN00002: 2 -3.408758 -3.388514 1.00000000 :BAN00003: 3 -3.408458 -3.388304 1.00000000 :BAN00004: 4 -0.074935 0.310126 1.00000000 :BAN00005: 5 0.201869 0.386249 1.00000000 :BAN00006: 6 0.298717 0.545822 0.99969384 :BAN00007: 7 0.376039 0.546029 0.99913853 :BAN00008: 8 0.415286 0.566684 0.87629639 :BAN00009: 9 0.466411 1.224908 0.23075006 :BAN00010: 10 1.025011 2.300635 0.00000000 :BAN00011: 11 1.158805 2.311175 0.00000000 :BAN00012: 12 1.285253 2.367084 0.00000000 :BAN00013: 13 1.742926 3.318752 0.00000000 :BAN00014: 14 2.005656 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.)= 0.5405633967 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.003729 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105880 :SUM : SUM OF EIGENVALUES = -8.302646668 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 -3.238022 -3.207738 1.00000000 :BAN00002: 2 -3.229883 -3.207699 1.00000000 :BAN00003: 3 -3.229502 -3.207504 1.00000000 :BAN00004: 4 -0.047124 0.417263 1.00000000 :BAN00005: 5 0.323945 0.522516 1.00000000 :BAN00006: 6 0.415802 0.705005 0.88193499 :BAN00007: 7 0.516006 0.705235 0.01218620 :BAN00008: 8 0.566102 0.728230 0.00000000 :BAN00009: 9 0.640544 1.262532 0.00000000 :BAN00010: 10 1.112079 2.311248 0.00000000 :BAN00011: 11 1.235923 2.323651 0.00000000 :BAN00012: 12 1.337933 2.389466 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.)= 0.5405633967 :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 = 5.3703 (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 3.2177 1.9266 0.0116 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.002530 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894122 :SUM : SUM OF EIGENVALUES = -8.510640684 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. 2.39683 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 -512.068105920 Ry :2S 001: 2S -59.055607085 Ry :2PP001: 2P* -50.845720101 Ry :2P 001: 2P -49.931503759 Ry :3S 001: 3S -5.867711320 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067740434 Ry :2S 001: 2S -58.963789741 Ry :2PP001: 2P* -50.776146022 Ry :2P 001: 2P -49.860086425 Ry :3S 001: 3S -5.681791226 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 7.210864 0.000000 15215.136663 15222.347528 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.992 0.000 -256.095 -303.087 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492878 DN = 0.523631 TOT = 1.016509 :NTO001: CHARGE SPHERE 1 UP = 13.612391 DN = 11.369824 TOT = 24.982215 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493410 DN = 0.524292 TOT = 1.017702 :OTO001: CHARGE SPHERE 1 UP = 13.612470 DN = 11.369828 TOT = 24.982298 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002664 DN = 0.0001181 TOT = 0.0003845 :DIS : CHARGE DISTANCE ( 0.000266 for atom 1 spin 1) 0.000769 ****************************************************** * 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 6.470E-05 , 1.219E-02 % :CHARG: CLM CHARGE /ATOM 89.67425 RMS 1.957E-02 , 8.738E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 5 4.39E-02 7.78E-01 7.29E-01 3.25E-01 2.50E-01 2.23E-01 5.00E-01 1.00E+00 6 5.06E-02 6.62E-01 6.53E-01 4.83E-01 9.59E-01 3.25E-01 5.58E-01 1.00E+00 7 6.73E-02 5.76E-01 5.57E-01 7.37E-01 9.84E-01 4.83E-01 5.43E-01 1.00E+00 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 -1.00E+00 3.07E-01 -1.00E+01 1.00E+00 1.18E+00 4.63E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1158E+01 0.7233E+00 0.1539E+01 0.1222E+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : SLambda= 0.7255917 Max 0.7255917 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.985041E+00 0.000000E+00 5.601824E+00 3.751979E+00 6.606075E+00 0.000000E+00 2 3.468216E+00 0.000000E+00 3.965462E+00 2.596781E+00 5.112833E+00 0.000000E+00 3 8.167940E-01 0.000000E+00 7.533244E-01 9.897086E-01 1.584482E+00 0.000000E+00 4 3.503290E-01 0.000000E+00 3.896448E-01 3.397024E-01 5.821897E-01 0.000000E+00 5 9.954442E-02 0.000000E+00 2.440648E-02 3.216711E-01 4.413668E-01 0.000000E+00 6 6.284634E-05 0.000000E+00 4.138133E-05 1.556370E-04 2.019359E-04 0.000000E+00 7 1.122536E-06 0.000000E+00 9.150615E-07 1.567579E-06 2.203709E-06 0.000000E+00 8 1.254742E-08 0.000000E+00 3.631812E-09 1.975624E-07 2.047959E-07 0.000000E+00 :INFO : Singular value 6.615E+00 Weight 1.000E+00 Projection -6.910E-05 :INFO : Singular value 5.119E+00 Weight 1.000E+00 Projection -1.848E-04 :INFO : Singular value 1.588E+00 Weight 1.000E+00 Projection 1.678E-04 :INFO : Singular value 5.901E-01 Weight 1.000E+00 Projection -1.876E-04 :INFO : Singular value 4.334E-01 Weight 1.000E+00 Projection 5.614E-04 :INFO : Singular value 2.020E-04 Weight 2.247E-01 Projection 7.125E-03 :INFO : Singular value 2.206E-06 Weight 3.456E-05 Projection 1.033E-05 :INFO : Singular value 2.045E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.22/8 = 65.31 % :TRUST: Step 7.67E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 18.41 RED 0.24 PRED 0.31 NEXT 0.86 :DIRP : |MSR1|= 2.679E-04 |PRATT|= 5.851E-04 ANGLE= 13.7 DEGREES :DIRQ : |MSR1|= 7.914E-04 |PRATT|= 7.835E-04 ANGLE= 46.4 DEGREES :DIRT : |MSR1|= 8.355E-04 |PRATT|= 9.779E-04 ANGLE= 44.8 DEGREES :MIX : MSE1 REGULARIZATION: 3.75E-04 GREED: 0.3000 Newton 1.00 0.854 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493441 DN = 0.524287 TOT = 1.017728 :CTO001: CHARGE SPHERE 1 UP = 13.612535 DN = 11.369737 TOT = 24.982272 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03085 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24280 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10665335E-02 2.894E-07 1.282E-06 :PUP002: 0 -1 -1 1.82613691E-04 -8.315E-07 -2.057E-06 :PUP003: 1 0 -1 1.82614669E-04 -8.357E-07 -1.989E-06 :PUP004: 1 -1 0 1.80576090E-04 -8.468E-07 -2.007E-06 :PUP005: 0 0 -2 -1.87441190E-03 2.919E-07 5.124E-07 :PUP006: 0 -2 0 -1.87513832E-03 2.934E-07 5.146E-07 :PUP007: 2 0 0 -1.87514565E-03 3.268E-07 6.244E-07 :PUP008: 1 -1 -2 -3.46230725E-03 2.961E-07 6.148E-07 :PUP009: 1 -2 -1 -3.46290699E-03 2.955E-07 6.136E-07 :PUP010: 2 -1 -1 -3.46290771E-03 3.087E-07 6.652E-07 :PUP011: 0 -2 -2 -3.56260553E-04 2.672E-08 1.323E-07 :PUP012: 2 0 -2 -3.56252552E-04 -6.132E-09 3.040E-08 :PDN001: 0 0 0 1.98496588E-02 8.188E-07 1.817E-06 :PDN002: 0 -1 -1 -1.67987194E-03 1.203E-06 2.140E-06 :PDN003: 1 0 -1 -1.67969402E-03 1.256E-06 2.359E-06 :PDN004: 1 -1 0 -1.67974385E-03 1.252E-06 2.353E-06 :PDN005: 0 0 -2 -1.64287600E-03 7.112E-08 -1.047E-07 :PDN006: 0 -2 0 -1.64274360E-03 7.827E-08 -9.203E-08 :PDN007: 2 0 0 -1.64269255E-03 9.603E-08 -1.213E-08 :PDN008: 1 -1 -2 -1.50913033E-03 -3.521E-07 -6.441E-07 :PDN009: 1 -2 -1 -1.50947879E-03 -3.530E-07 -6.459E-07 :PDN010: 2 -1 -1 -1.50944757E-03 -3.425E-07 -6.114E-07 :PDN011: 0 -2 -2 -7.14963718E-05 -8.056E-08 -8.363E-08 :PDN012: 2 0 -2 -7.14946518E-05 -8.829E-08 -1.198E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577363 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|| 1.00 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 = -0.00401 *10**21 V / m**2 V20 TOT/SRF= -0.00348 -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 0.00201 0.00000 0.00000 0.00201 0.00000 0.00000 0.00000 0.00201 0.00000 0.00000 0.00201 0.00000 0.00000 0.00000 -0.00401 0.00000 0.00000 -0.00401 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 0.3493169E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711171E-03 :DEN : DENSITY INTEGRAL = -1069.42285598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98926 -0.22260 -0.76666 v5,v5c,v5x -0.98926 -0.22260 -0.76666 :VZERY:v0,v0c,v0x -0.98925 -0.22260 -0.76666 v5,v5c,v5x -0.98925 -0.22260 -0.76666 :VZERX:v0,v0c,v0x -0.98926 -0.22260 -0.76666 v5,v5c,v5x -0.98926 -0.22260 -0.76666 :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: -3.3889665 -3.3885163 -3.3885100 -0.0716257 0.3746845 :EIG00006: 0.3746880 0.3786671 0.4693861 0.4693943 2.2955865 :EIG00011: 2.2955876 2.3128484 2.7812003 2.7812030 2.8220093 :EIG00016: 2.9712183 2.9712209 3.3893487 3.3893493 3.4123003 :EIG00021: 4.1924069 5.1679753 5.1679754 5.1797871 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081777 -3.2076825 -3.2076711 -0.0437862 0.5143986 :EIG00006: 0.5144054 0.5188715 0.6454747 0.6454897 2.3072729 :EIG00011: 2.3072758 2.3228678 2.8191905 2.8191994 2.8881207 :EIG00016: 3.0178677 3.0178762 3.4285965 3.4285977 3.4527132 :EIG00021: 4.2308666 5.2221251 5.2221256 5.2352166 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.416016 -3.388561 1.00000000 :BAN00002: 2 -3.408763 -3.388516 1.00000000 :BAN00003: 3 -3.408460 -3.388308 1.00000000 :BAN00004: 4 -0.074931 0.310126 1.00000000 :BAN00005: 5 0.201871 0.386246 1.00000000 :BAN00006: 6 0.298718 0.545817 0.99969420 :BAN00007: 7 0.376039 0.546027 0.99913953 :BAN00008: 8 0.415289 0.566680 0.87633192 :BAN00009: 9 0.466410 1.224912 0.23075508 :BAN00010: 10 1.025013 2.300639 0.00000000 :BAN00011: 11 1.158806 2.311180 0.00000000 :BAN00012: 12 1.285258 2.367088 0.00000000 :BAN00013: 13 1.742929 3.318757 0.00000000 :BAN00014: 14 2.005662 3.318758 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.)= 0.5405647244 :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 3.1876 4.1990 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004090 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105921 :SUM : SUM OF EIGENVALUES = -8.302634593 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 -3.238006 -3.207727 1.00000000 :BAN00002: 2 -3.229870 -3.207682 1.00000000 :BAN00003: 3 -3.229486 -3.207490 1.00000000 :BAN00004: 4 -0.047114 0.417277 1.00000000 :BAN00005: 5 0.323956 0.522529 1.00000000 :BAN00006: 6 0.415814 0.705020 0.88190417 :BAN00007: 7 0.516022 0.705252 0.01217510 :BAN00008: 8 0.566114 0.728245 0.00000000 :BAN00009: 9 0.640553 1.262542 0.00000000 :BAN00010: 10 1.112093 2.311260 0.00000000 :BAN00011: 11 1.235938 2.323663 0.00000000 :BAN00012: 12 1.337940 2.389478 0.00000000 Energy to separate low and high energystates: -0.09711 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5405647244 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9139 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001990 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894078 :SUM : SUM OF EIGENVALUES = -8.510585257 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. 2.39680 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 -512.068117202 Ry :2S 001: 2S -59.055599086 Ry :2PP001: 2P* -50.845713494 Ry :2P 001: 2P -49.931497048 Ry :3S 001: 3S -5.867715381 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067749657 Ry :2S 001: 2S -58.963768318 Ry :2PP001: 2P* -50.776128425 Ry :2P 001: 2P -49.860068494 Ry :3S 001: 3S -5.681775140 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 7.210868 0.000000 15215.136845 15222.347713 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.014 0.000 -256.072 -303.086 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523627 TOT = 1.016502 :NTO001: CHARGE SPHERE 1 UP = 13.612437 DN = 11.369785 TOT = 24.982222 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493441 DN = 0.524287 TOT = 1.017728 :OTO001: CHARGE SPHERE 1 UP = 13.612535 DN = 11.369737 TOT = 24.982272 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002289 DN = 0.0001473 TOT = 0.0003762 :DIS : CHARGE DISTANCE ( 0.000229 for atom 1 spin 1) 0.000752 ****************************************************** * 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 3.524E-05 , 6.642E-03 % :CHARG: CLM CHARGE /ATOM 89.67424 RMS 1.129E-02 , 5.039E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 6 5.06E-02 6.62E-01 6.53E-01 4.83E-01 9.59E-01 3.25E-01 5.58E-01 1.00E+00 7 6.73E-02 5.76E-01 5.57E-01 7.37E-01 9.84E-01 4.83E-01 5.43E-01 1.00E+00 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 -1.00E+00 8.60E-01 -1.00E+01 1.00E+00 8.54E-01 8.36E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1166E+01 0.8028E+00 0.1743E+01 0.1369E+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : SLambda= 0.8535501 Max 0.8535501 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.943842E+00 0.000000E+00 5.937280E+00 3.169741E+00 5.621264E+00 0.000000E+00 2 3.120250E+00 0.000000E+00 3.267552E+00 2.764506E+00 6.309384E+00 0.000000E+00 3 1.139702E+00 0.000000E+00 1.205466E+00 1.108956E+00 2.087999E+00 0.000000E+00 4 2.978695E-01 0.000000E+00 3.247164E-01 5.362163E-01 7.156119E-01 0.000000E+00 5 2.077838E-01 0.000000E+00 1.209887E-01 3.007741E-01 5.578619E-01 0.000000E+00 6 6.781184E-02 0.000000E+00 2.140197E-02 1.196677E-01 1.995698E-01 0.000000E+00 7 6.161126E-08 0.000000E+00 1.298730E-05 1.383512E-04 2.862842E-07 0.000000E+00 8 4.218075E-05 0.000000E+00 1.127126E-07 2.233471E-07 1.760523E-04 0.000000E+00 :INFO : Singular value 6.327E+00 Weight 1.000E+00 Projection -5.028E-05 :INFO : Singular value 5.619E+00 Weight 1.000E+00 Projection -1.134E-05 :INFO : Singular value 2.089E+00 Weight 1.000E+00 Projection -1.539E-04 :INFO : Singular value 7.235E-01 Weight 1.000E+00 Projection 5.381E-04 :INFO : Singular value 5.534E-01 Weight 1.000E+00 Projection -1.636E-04 :INFO : Singular value 1.984E-01 Weight 1.000E+00 Projection -1.201E-03 :INFO : Singular value 1.761E-04 Weight 2.358E-01 Projection 6.380E-04 :INFO : Singular value 2.863E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 6.24/8 = 77.95 % :TRUST: Step 6.56E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 21.54 RED 0.56 PRED 0.86 NEXT 0.26 :DIRP : |MSR1|= 3.400E-04 |PRATT|= 3.729E-04 ANGLE= 12.0 DEGREES :DIRQ : |MSR1|= 4.583E-04 |PRATT|= 4.519E-04 ANGLE= 20.1 DEGREES :DIRT : |MSR1|= 5.707E-04 |PRATT|= 5.858E-04 ANGLE= 17.7 DEGREES :MIX : MSE1 REGULARIZATION: 3.17E-04 GREED: 0.3000 Newton 1.00 0.974 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493488 DN = 0.524272 TOT = 1.017759 :CTO001: CHARGE SPHERE 1 UP = 13.612419 DN = 11.369822 TOT = 24.982241 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24260 :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 2.10672621E-02 7.286E-07 8.755E-07 :PUP002: 0 -1 -1 1.81528973E-04 -1.085E-06 -1.195E-06 :PUP003: 1 0 -1 1.81562314E-04 -1.052E-06 -1.142E-06 :PUP004: 1 -1 0 1.79515047E-04 -1.061E-06 -1.149E-06 :PUP005: 0 0 -2 -1.87416129E-03 2.506E-07 2.273E-07 :PUP006: 0 -2 0 -1.87488843E-03 2.499E-07 2.282E-07 :PUP007: 2 0 0 -1.87484382E-03 3.018E-07 2.932E-07 :PUP008: 1 -1 -2 -3.46199219E-03 3.151E-07 3.147E-07 :PUP009: 1 -2 -1 -3.46259351E-03 3.135E-07 3.142E-07 :PUP010: 2 -1 -1 -3.46256887E-03 3.388E-07 3.471E-07 :PUP011: 0 -2 -2 -3.56179950E-04 8.060E-08 9.200E-08 :PUP012: 2 0 -2 -3.56222464E-04 3.009E-08 3.019E-08 :PDN001: 0 0 0 1.98502197E-02 5.609E-07 9.229E-07 :PDN002: 0 -1 -1 -1.67865673E-03 1.215E-06 1.043E-06 :PDN003: 1 0 -1 -1.67839411E-03 1.300E-06 1.152E-06 :PDN004: 1 -1 0 -1.67844477E-03 1.299E-06 1.151E-06 :PDN005: 0 0 -2 -1.64301801E-03 -1.420E-07 -1.304E-07 :PDN006: 0 -2 0 -1.64287993E-03 -1.363E-07 -1.255E-07 :PDN007: 2 0 0 -1.64280570E-03 -1.132E-07 -9.564E-08 :PDN008: 1 -1 -2 -1.50946589E-03 -3.356E-07 -3.292E-07 :PDN009: 1 -2 -1 -1.50981523E-03 -3.364E-07 -3.304E-07 :PDN010: 2 -1 -1 -1.50977112E-03 -3.235E-07 -3.151E-07 :PDN011: 0 -2 -2 -7.15252372E-05 -2.887E-08 -3.010E-08 :PDN012: 2 0 -2 -7.15323648E-05 -3.771E-08 -4.146E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577362 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|| 1.00 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 = -0.00242 *10**21 V / m**2 V20 TOT/SRF= -0.00209 -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 0.00121 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 -0.00242 0.00000 0.00000 -0.00242 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 0.3491755E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711744E-03 :DEN : DENSITY INTEGRAL = -1069.42364490 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 2 157 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)= 0.3406 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: -3.3889611 -3.3885091 -3.3885064 -0.0716213 0.3746905 :EIG00006: 0.3746919 0.3786720 0.4693922 0.4693957 2.2955899 :EIG00011: 2.2955907 2.3128517 2.7812056 2.7812066 2.8220162 :EIG00016: 2.9712238 2.9712247 3.3893552 3.3893554 3.4123066 :EIG00021: 4.1924116 5.1679817 5.1679818 5.1797936 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 125 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: -3.2081858 -3.2076885 -3.2076815 -0.0437755 0.5143919 :EIG00006: 0.5143956 0.5188632 0.6454697 0.6454805 2.3072868 :EIG00011: 2.3072896 2.3228817 2.8192042 2.8192119 2.8881252 :EIG00016: 3.0178779 3.0178849 3.4286071 3.4286077 3.4527231 :EIG00021: 4.2308772 5.2221305 5.2221311 5.2352218 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388559 1.00000000 :BAN00002: 2 -3.408760 -3.388509 1.00000000 :BAN00003: 3 -3.408453 -3.388304 1.00000000 :BAN00004: 4 -0.074926 0.310133 1.00000000 :BAN00005: 5 0.201874 0.386250 1.00000000 :BAN00006: 6 0.298723 0.545821 0.99969399 :BAN00007: 7 0.376046 0.546033 0.99913901 :BAN00008: 8 0.415294 0.566683 0.87631347 :BAN00009: 9 0.466411 1.224918 0.23075098 :BAN00010: 10 1.025017 2.300642 0.00000000 :BAN00011: 11 1.158811 2.311183 0.00000000 :BAN00012: 12 1.285265 2.367092 0.00000000 :BAN00013: 13 1.742933 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.)= 0.5405675891 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004534 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105896 :SUM : SUM OF EIGENVALUES = -8.302608638 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 -3.207739 1.00000000 :BAN00002: 2 -3.229880 -3.207688 1.00000000 :BAN00003: 3 -3.229492 -3.207499 1.00000000 :BAN00004: 4 -0.047103 0.417277 1.00000000 :BAN00005: 5 0.323957 0.522520 1.00000000 :BAN00006: 6 0.415809 0.705008 0.88191783 :BAN00007: 7 0.516017 0.705245 0.01218473 :BAN00008: 8 0.566110 0.728233 0.00000000 :BAN00009: 9 0.640543 1.262550 0.00000000 :BAN00010: 10 1.112096 2.311273 0.00000000 :BAN00011: 11 1.235944 2.323676 0.00000000 :BAN00012: 12 1.337943 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.)= 0.5405675891 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001261 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894102 :SUM : SUM OF EIGENVALUES = -8.510599610 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. 2.39668 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 -512.067982884 Ry :2S 001: 2S -59.055541301 Ry :2PP001: 2P* -50.845646109 Ry :2P 001: 2P -49.931430523 Ry :3S 001: 3S -5.867710366 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067613077 Ry :2S 001: 2S -58.963713406 Ry :2PP001: 2P* -50.776062245 Ry :2P 001: 2P -49.860003285 Ry :3S 001: 3S -5.681783307 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 7.210849 0.000000 15215.135084 15222.345933 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.014 0.000 -256.015 -303.029 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523615 TOT = 1.016489 :NTO001: CHARGE SPHERE 1 UP = 13.612413 DN = 11.369821 TOT = 24.982235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493488 DN = 0.524272 TOT = 1.017759 :OTO001: CHARGE SPHERE 1 UP = 13.612419 DN = 11.369822 TOT = 24.982241 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000442 DN = 0.0000320 TOT = 0.0000762 :DIS : CHARGE DISTANCE ( 0.000044 for atom 1 spin 1) 0.000152 ****************************************************** * 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 3.956E-06 , 7.456E-04 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 2.332E-03 , 1.041E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 7 6.73E-02 5.76E-01 5.57E-01 7.37E-01 9.84E-01 4.83E-01 5.43E-01 1.00E+00 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 -1.00E+00 2.61E-01 -1.00E+01 1.00E+00 9.74E-01 5.71E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1125E+01 0.8600E+00 0.1738E+01 0.1315E+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : SLambda= 0.8475174 Max 0.8475174 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.406379E+00 0.000000E+00 4.971742E+00 2.876208E+00 5.675177E+00 0.000000E+00 2 2.192685E+00 0.000000E+00 2.464651E+00 2.045959E+00 3.848844E+00 0.000000E+00 3 1.883851E+00 0.000000E+00 1.941254E+00 1.651655E+00 3.344453E+00 0.000000E+00 4 6.760917E-01 0.000000E+00 5.253781E-01 9.545533E-01 1.547263E+00 0.000000E+00 5 1.865411E-01 0.000000E+00 1.968000E-01 3.077910E-01 3.082971E-01 0.000000E+00 6 8.710430E-02 0.000000E+00 2.207601E-02 1.630053E-01 4.219450E-01 0.000000E+00 7 3.417100E-05 0.000000E+00 3.492987E-04 7.242928E-04 1.359505E-04 0.000000E+00 8 4.846157E-04 0.000000E+00 1.086425E-05 1.035000E-04 1.142796E-03 0.000000E+00 :INFO : Singular value 5.683E+00 Weight 1.000E+00 Projection -1.432E-05 :INFO : Singular value 3.851E+00 Weight 1.000E+00 Projection 7.363E-06 :INFO : Singular value 3.347E+00 Weight 1.000E+00 Projection -1.883E-05 :INFO : Singular value 1.554E+00 Weight 1.000E+00 Projection -2.748E-05 :INFO : Singular value 4.276E-01 Weight 1.000E+00 Projection -2.163E-05 :INFO : Singular value 3.022E-01 Weight 1.000E+00 Projection 5.373E-06 :INFO : Singular value 1.143E-03 Weight 9.404E-01 Projection -3.129E-03 :INFO : Singular value 1.359E-04 Weight 1.826E-01 Projection -5.098E-04 :RANK : ACTIVE 7.12/8 = 89.04 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 26.22 RED 0.17 PRED 0.26 NEXT 0.42 :DIRP : |MSR1|= 4.779E-05 |PRATT|= 5.096E-05 ANGLE= 13.8 DEGREES :DIRQ : |MSR1|= 7.979E-05 |PRATT|= 9.334E-05 ANGLE= 22.0 DEGREES :DIRT : |MSR1|= 9.301E-05 |PRATT|= 1.063E-04 ANGLE= 20.4 DEGREES :MIX : MSE1 REGULARIZATION: 2.88E-04 GREED: 0.3000 Newton 1.00 0.875 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612408 DN = 11.369828 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 = 2.21180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10673761E-02 1.140E-07 1.141E-07 :PUP002: 0 -1 -1 1.81399587E-04 -1.294E-07 -1.341E-07 :PUP003: 1 0 -1 1.81430979E-04 -1.313E-07 -1.395E-07 :PUP004: 1 -1 0 1.79385298E-04 -1.297E-07 -1.368E-07 :PUP005: 0 0 -2 -1.87415612E-03 5.166E-09 -4.342E-09 :PUP006: 0 -2 0 -1.87488228E-03 6.153E-09 -2.775E-09 :PUP007: 2 0 0 -1.87483681E-03 7.008E-09 -4.388E-09 :PUP008: 1 -1 -2 -3.46196906E-03 2.313E-08 1.684E-08 :PUP009: 1 -2 -1 -3.46256976E-03 2.375E-08 1.787E-08 :PUP010: 2 -1 -1 -3.46254402E-03 2.485E-08 1.801E-08 :PUP011: 0 -2 -2 -3.56169404E-04 1.055E-08 1.003E-08 :PUP012: 2 0 -2 -3.56215865E-04 6.600E-09 7.144E-09 :PDN001: 0 0 0 1.98502782E-02 5.855E-08 1.023E-07 :PDN002: 0 -1 -1 -1.67851859E-03 1.381E-07 1.277E-07 :PDN003: 1 0 -1 -1.67829291E-03 1.012E-07 6.965E-08 :PDN004: 1 -1 0 -1.67834298E-03 1.018E-07 7.042E-08 :PDN005: 0 0 -2 -1.64303929E-03 -2.128E-08 -2.135E-08 :PDN006: 0 -2 0 -1.64290128E-03 -2.135E-08 -2.169E-08 :PDN007: 2 0 0 -1.64285337E-03 -4.766E-08 -6.067E-08 :PDN008: 1 -1 -2 -1.50950734E-03 -4.146E-08 -4.320E-08 :PDN009: 1 -2 -1 -1.50985702E-03 -4.179E-08 -4.363E-08 :PDN010: 2 -1 -1 -1.50981913E-03 -4.801E-08 -5.328E-08 :PDN011: 0 -2 -2 -7.15379853E-05 -1.275E-08 -1.778E-08 :PDN012: 2 0 -2 -7.15301847E-05 2.180E-09 4.127E-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 --------- :ITE017: 17. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00296 *10**21 V / m**2 V20 TOT/SRF= -0.00256 -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 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 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 0.3491678E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711864E-03 :DEN : DENSITY INTEGRAL = -1069.42380814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 2 157 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)= 0.3406 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: -3.3889594 -3.3885080 -3.3885040 -0.0716205 0.3746912 :EIG00006: 0.3746936 0.3786732 0.4693926 0.4693974 2.2955906 :EIG00011: 2.2955914 2.3128523 2.7812062 2.7812078 2.8220174 :EIG00016: 2.9712244 2.9712259 3.3893560 3.3893564 3.4123075 :EIG00021: 4.1924125 5.1679826 5.1679827 5.1797945 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081863 -3.2076893 -3.2076815 -0.0437731 0.5143914 :EIG00006: 0.5143953 0.5188628 0.6454687 0.6454807 2.3072894 :EIG00011: 2.3072923 2.3228843 2.8192066 2.8192146 2.8881272 :EIG00016: 3.0178801 3.0178873 3.4286090 3.4286096 3.4527251 :EIG00021: 4.2308795 5.2221325 5.2221331 5.2352239 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.408758 -3.388508 1.00000000 :BAN00003: 3 -3.408452 -3.388302 1.00000000 :BAN00004: 4 -0.074925 0.310133 1.00000000 :BAN00005: 5 0.201875 0.386252 1.00000000 :BAN00006: 6 0.298724 0.545823 0.99969398 :BAN00007: 7 0.376046 0.546034 0.99913896 :BAN00008: 8 0.415295 0.566685 0.87631136 :BAN00009: 9 0.466413 1.224919 0.23075059 :BAN00010: 10 1.025018 2.300643 0.00000000 :BAN00011: 11 1.158812 2.311183 0.00000000 :BAN00012: 12 1.285266 2.367092 0.00000000 :BAN00013: 13 1.742933 3.318762 0.00000000 :BAN00014: 14 2.005669 3.318762 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.)= 0.5405685683 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004359 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302599325 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 -3.207739 1.00000000 :BAN00002: 2 -3.229880 -3.207689 1.00000000 :BAN00003: 3 -3.229493 -3.207499 1.00000000 :BAN00004: 4 -0.047101 0.417277 1.00000000 :BAN00005: 5 0.323957 0.522520 1.00000000 :BAN00006: 6 0.415810 0.705008 0.88191922 :BAN00007: 7 0.516016 0.705244 0.01218590 :BAN00008: 8 0.566110 0.728233 0.00000000 :BAN00009: 9 0.640544 1.262552 0.00000000 :BAN00010: 10 1.112097 2.311276 0.00000000 :BAN00011: 11 1.235945 2.323679 0.00000000 :BAN00012: 12 1.337945 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.)= 0.5405685683 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001365 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510597366 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. 2.39667 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 -512.067951988 Ry :2S 001: 2S -59.055531631 Ry :2PP001: 2P* -50.845633993 Ry :2P 001: 2P -49.931418624 Ry :3S 001: 3S -5.867708740 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067581805 Ry :2S 001: 2S -58.963704689 Ry :2PP001: 2P* -50.776050687 Ry :2P 001: 2P -49.859991971 Ry :3S 001: 3S -5.681783885 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 15215.134685 15222.345528 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 = 0.523613 TOT = 1.016488 :NTO001: CHARGE SPHERE 1 UP = 13.612410 DN = 11.369826 TOT = 24.982236 :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 = 13.612408 DN = 11.369828 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000059 DN = 0.0000050 TOT = 0.0000109 :DIS : CHARGE DISTANCE ( 0.000006 for atom 1 spin 1) 0.000022 ****************************************************** * 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 4.184E-07 , 7.885E-05 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 6.618E-04 , 2.954E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 -1.00E+00 4.15E-01 -1.00E+01 1.00E+00 8.75E-01 9.30E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1104E+01 0.8895E+00 0.1681E+01 0.1292E+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : SLambda= 0.7819132 Max 0.7819132 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.520904E+00 0.000000E+00 4.991920E+00 2.990021E+00 5.678597E+00 0.000000E+00 2 2.287472E+00 0.000000E+00 2.344539E+00 2.253372E+00 4.041296E+00 0.000000E+00 3 1.207235E+00 0.000000E+00 1.465979E+00 1.189188E+00 2.069756E+00 0.000000E+00 4 8.087631E-01 0.000000E+00 6.883924E-01 8.281401E-01 1.564124E+00 0.000000E+00 5 2.995863E-01 0.000000E+00 2.048640E-01 4.553319E-01 6.953068E-01 0.000000E+00 6 9.941997E-02 0.000000E+00 4.894135E-02 2.571763E-01 3.510327E-01 0.000000E+00 7 1.034793E-05 0.000000E+00 1.273712E-02 2.675166E-02 2.781519E-05 0.000000E+00 8 2.281460E-02 0.000000E+00 6.570783E-06 1.954038E-05 4.767632E-02 0.000000E+00 :INFO : Singular value 5.691E+00 Weight 1.000E+00 Projection -5.451E-07 :INFO : Singular value 4.037E+00 Weight 1.000E+00 Projection 1.477E-06 :INFO : Singular value 2.088E+00 Weight 1.000E+00 Projection 3.173E-06 :INFO : Singular value 1.555E+00 Weight 1.000E+00 Projection -3.341E-06 :INFO : Singular value 6.954E-01 Weight 1.000E+00 Projection 1.962E-05 :INFO : Singular value 3.499E-01 Weight 1.000E+00 Projection 1.981E-07 :INFO : Singular value 4.761E-02 Weight 1.000E+00 Projection 1.919E-05 :INFO : Singular value 2.782E-05 Weight 8.580E-03 Projection -3.531E-05 :RANK : ACTIVE 7.01/8 = 87.61 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 33.48 RED 0.24 PRED 0.42 NEXT 0.89 :DIRP : |MSR1|= 4.919E-06 |PRATT|= 6.880E-06 ANGLE= 18.5 DEGREES :DIRQ : |MSR1|= 1.379E-05 |PRATT|= 2.649E-05 ANGLE= 21.0 DEGREES :DIRT : |MSR1|= 1.465E-05 |PRATT|= 2.737E-05 ANGLE= 21.4 DEGREES :MIX : MSE1 REGULARIZATION: 2.99E-04 GREED: 0.3000 Newton 1.00 0.535 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 2.10673813E-02 5.240E-09 5.456E-09 :PUP002: 0 -1 -1 1.81385052E-04 -1.454E-08 -1.774E-08 :PUP003: 1 0 -1 1.81418870E-04 -1.211E-08 -9.863E-09 :PUP004: 1 -1 0 1.79373755E-04 -1.154E-08 -8.829E-09 :PUP005: 0 0 -2 -1.87416181E-03 -5.687E-09 -1.091E-08 :PUP006: 0 -2 0 -1.87488768E-03 -5.405E-09 -1.039E-08 :PUP007: 2 0 0 -1.87484118E-03 -4.369E-09 -6.771E-09 :PUP008: 1 -1 -2 -3.46197215E-03 -3.086E-09 -6.202E-09 :PUP009: 1 -2 -1 -3.46257263E-03 -2.877E-09 -5.804E-09 :PUP010: 2 -1 -1 -3.46254621E-03 -2.186E-09 -3.659E-09 :PUP011: 0 -2 -2 -3.56168123E-04 1.281E-09 2.905E-09 :PUP012: 2 0 -2 -3.56215770E-04 9.483E-11 -3.344E-10 :PDN001: 0 0 0 1.98502736E-02 -4.627E-09 -8.333E-09 :PDN002: 0 -1 -1 -1.67851363E-03 4.959E-09 4.508E-09 :PDN003: 1 0 -1 -1.67829444E-03 -1.532E-09 -3.374E-09 :PDN004: 1 -1 0 -1.67834441E-03 -1.428E-09 -3.250E-09 :PDN005: 0 0 -2 -1.64304150E-03 -2.207E-09 -4.959E-09 :PDN006: 0 -2 0 -1.64290360E-03 -2.326E-09 -5.184E-09 :PDN007: 2 0 0 -1.64286121E-03 -7.845E-09 -1.383E-08 :PDN008: 1 -1 -2 -1.50951182E-03 -4.478E-09 -6.098E-09 :PDN009: 1 -2 -1 -1.50986156E-03 -4.536E-09 -6.188E-09 :PDN010: 2 -1 -1 -1.50982485E-03 -5.723E-09 -7.799E-09 :PDN011: 0 -2 -2 -7.15406709E-05 -2.686E-09 -4.212E-09 :PDN012: 2 0 -2 -7.15294293E-05 7.555E-10 1.667E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577344 :LABEL1: Calculations in /home/jaro/wdat17/FeMD001/Fe30M100 :LABEL2: on ohre at Thu Nov 9 02:49:13 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 --------- :ITE017: 17. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00296 *10**21 V / m**2 V20 TOT/SRF= -0.00256 -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 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 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 0.3491678E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711864E-03 :DEN : DENSITY INTEGRAL = -1069.42380814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 2 157 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: -3.3889594 -3.3885080 -3.3885040 -0.0716205 0.3746912 :EIG00006: 0.3746936 0.3786732 0.4693926 0.4693974 2.2955906 :EIG00011: 2.2955914 2.3128523 2.7812062 2.7812078 2.8220173 :EIG00016: 2.9712244 2.9712259 3.3893560 3.3893564 3.4123075 :EIG00021: 4.1924124 5.1679824 5.1679825 5.1797944 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 128 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: -3.2081863 -3.2076893 -3.2076815 -0.0437731 0.5143914 :EIG00006: 0.5143953 0.5188628 0.6454687 0.6454807 2.3072894 :EIG00011: 2.3072923 2.3228843 2.8192066 2.8192146 2.8881272 :EIG00016: 3.0178800 3.0178873 3.4286090 3.4286096 3.4527251 :EIG00021: 4.2308794 5.2221324 5.2221329 5.2352237 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390365 -3.4064733 -3.3508807 -3.2278456 -3.1956716 -3.1704706 -0.0716199 -0.0437725 0.3730218 0.3752510 0.3792643 0.4687156 0.4694316 0.5135035 0.5152960 0.5196922 0.6455622 0.6456752 ******************************************************** :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 -3.192735 -3.170301 1.00000000 :BAN00007: 7 -0.074925 0.309354 1.00000000 :BAN00008: 8 -0.047100 0.337364 1.00000000 :BAN00009: 9 0.298437 0.385135 1.00000000 :BAN00010: 10 0.308456 0.437258 1.00000000 :BAN00011: 11 0.377655 0.543699 0.99983459 :BAN00012: 12 0.415248 0.546707 0.99915628 :BAN00013: 13 0.459283 0.566711 0.95293951 :BAN00014: 14 0.471457 0.703043 0.80495352 :BAN00015: 15 0.478417 0.706425 0.23107385 :BAN00016: 16 0.517793 0.724350 0.01204444 :BAN00017: 17 0.566327 1.219391 0.00000000 :BAN00018: 18 0.641570 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498961 0.00000000 :BAN00020: 20 1.112657 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 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.)= 0.5407878880 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000422 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106973 :SUM : SUM OF EIGENVALUES = -8.302569640 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192735 -3.170301 1.00000000 :BAN00007: 7 -0.074925 0.309354 1.00000000 :BAN00008: 8 -0.047100 0.337364 1.00000000 :BAN00009: 9 0.298437 0.385135 1.00000000 :BAN00010: 10 0.308456 0.437258 1.00000000 :BAN00011: 11 0.377655 0.543699 0.99983459 :BAN00012: 12 0.415248 0.546707 0.99915628 :BAN00013: 13 0.459283 0.566711 0.95293951 :BAN00014: 14 0.471457 0.703043 0.80495352 :BAN00015: 15 0.478417 0.706425 0.23107385 :BAN00016: 16 0.517793 0.724350 0.01204444 :BAN00017: 17 0.566327 1.219391 0.00000000 :BAN00018: 18 0.641570 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498961 0.00000000 :BAN00020: 20 1.112657 1.499849 0.00000000 :BAN00021: 21 1.200809 1.499463 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.)= 0.5407878880 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017289 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893029 :SUM : SUM OF EIGENVALUES = -8.511784949 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067951988 Ry :2S 001: 2S -59.055531631 Ry :2PP001: 2P* -50.845633993 Ry :2P 001: 2P -49.931418624 Ry :3S 001: 3S -5.867708740 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067581805 Ry :2S 001: 2S -58.963704689 Ry :2PP001: 2P* -50.776050687 Ry :2P 001: 2P -49.859991971 Ry :3S 001: 3S -5.681783885 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 7.211134 0.000000 15215.134685 15222.345819 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.344 0.000 -256.010 -302.353 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523445 TOT = 1.016345 :NTO001: CHARGE SPHERE 1 UP = 13.613465 DN = 11.368917 TOT = 24.982382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 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 = 0.0011996 DN = 0.0008117 TOT = 0.0020113 :DIS : CHARGE DISTANCE ( 0.001200 for atom 1 spin 1) 0.004023 ****************************************************** * 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 1.490E-04 , 2.808E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.038E-01 , 9.096E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 -1.00E+00 8.93E-01 -1.00E+01 1.00E+00 5.35E-01 1.46E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.7551E+00 0.7072E+00 0.1688E+01 0.7594E+00 :INFO : Number of Memory Steps 9 Skipping 7 :INFO : SLambda= 1.1728698 Max 1.1728698 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.831419E+00 0.000000E+00 3.396805E+00 5.889493E+00 8.058992E+00 0.000000E+00 2 1.024299E+00 0.000000E+00 1.258504E+00 2.129951E+00 4.384283E+00 0.000000E+00 3 4.342168E-01 0.000000E+00 3.852032E-01 4.516815E-01 8.630229E-01 0.000000E+00 4 1.921199E-01 0.000000E+00 7.202418E-02 3.732579E-01 7.091678E-01 0.000000E+00 5 8.818143E-03 7.829772E-03 1.241184E-02 1.381161E-01 2.255938E-01 0.000000E+00 6 8.818143E-03 -7.829772E-03 6.438225E-03 9.608116E-03 1.992188E-02 0.000000E+00 7 8.953771E-04 0.000000E+00 9.506923E-05 7.836251E-03 1.750907E-02 0.000000E+00 8 3.974178E-08 0.000000E+00 7.210238E-07 5.524697E-05 3.206347E-07 0.000000E+00 9 -5.022347E-06 0.000000E+00 8.766722E-09 1.963495E-07 1.046205E-04 0.000000E+00 :INFO : Singular value 8.486E+00 Weight 1.000E+00 Projection -3.039E-03 :INFO : Singular value 4.455E+00 Weight 1.000E+00 Projection 1.914E-03 :INFO : Singular value 8.458E-01 Weight 1.000E+00 Projection -6.403E-04 :INFO : Singular value 7.047E-01 Weight 1.000E+00 Projection 7.016E-04 :INFO : Singular value 2.189E-01 Weight 1.000E+00 Projection -2.488E-03 :INFO : Singular value 1.983E-02 Weight 9.991E-01 Projection 2.408E-03 :INFO : Singular value 1.739E-02 Weight 9.989E-01 Projection 3.269E-03 :INFO : Singular value 1.046E-04 Weight 3.059E-02 Projection 2.424E-04 :INFO : Singular value 3.206E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 7.03/9 = 78.10 % :DLIM : Beta Active 8.000E-01 :TRUST: Step 2.52E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 38.38 RED 5.00 PRED 0.89 NEXT 0.20 BETA 0.80 :DIRP : |MSR1|= 1.848E-05 |PRATT|= 2.809E-03 ANGLE= 47.8 DEGREES :DIRQ : |MSR1|= 5.766E-05 |PRATT|= 8.157E-03 ANGLE= 26.6 DEGREES :DIRT : |MSR1|= 6.055E-05 |PRATT|= 8.627E-03 ANGLE= 29.3 DEGREES :MIX : MSE1 REGULARIZATION: 5.89E-04 GREED: 0.2769 Newton 1.00 0.007 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493493 DN = 0.524270 TOT = 1.017762 :CTO001: CHARGE SPHERE 1 UP = 13.612418 DN = 11.369820 TOT = 24.982238 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :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 2.10673658E-02 -1.554E-08 3.248E-06 :PUP002: 0 -1 -1 1.81415372E-04 3.032E-08 1.951E-06 :PUP003: 1 0 -1 1.81449383E-04 3.051E-08 2.264E-06 :PUP004: 1 -1 0 1.79404310E-04 3.056E-08 2.785E-06 :PUP005: 0 0 -2 -1.87415922E-03 2.588E-09 -7.038E-07 :PUP006: 0 -2 0 -1.87488502E-03 2.664E-09 -4.325E-07 :PUP007: 2 0 0 -1.87483798E-03 3.196E-09 5.960E-08 :PUP008: 1 -1 -2 -3.46197621E-03 -4.063E-09 -1.394E-06 :PUP009: 1 -2 -1 -3.46257667E-03 -4.036E-09 -1.214E-06 :PUP010: 2 -1 -1 -3.46255059E-03 -4.379E-09 -1.186E-06 :PUP011: 0 -2 -2 -3.56172398E-04 -4.275E-09 -6.452E-07 :PUP012: 2 0 -2 -3.56219245E-04 -3.475E-09 -7.422E-07 :PDN001: 0 0 0 1.98502388E-02 -3.480E-08 -5.903E-06 :PDN002: 0 -1 -1 -1.67853071E-03 -1.708E-08 7.047E-08 :PDN003: 1 0 -1 -1.67829673E-03 -2.293E-09 1.850E-06 :PDN004: 1 -1 0 -1.67834643E-03 -2.017E-09 2.170E-06 :PDN005: 0 0 -2 -1.64302500E-03 1.650E-08 2.525E-06 :PDN006: 0 -2 0 -1.64288713E-03 1.647E-08 2.412E-06 :PDN007: 2 0 0 -1.64283512E-03 2.609E-08 3.250E-06 :PDN008: 1 -1 -2 -1.50950900E-03 2.819E-09 -1.981E-06 :PDN009: 1 -2 -1 -1.50985850E-03 3.059E-09 -1.862E-06 :PDN010: 2 -1 -1 -1.50981905E-03 5.800E-09 -1.399E-06 :PDN011: 0 -2 -2 -7.15397618E-05 9.091E-10 -5.160E-07 :PDN012: 2 0 -2 -7.15337606E-05 -4.331E-09 -7.366E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693134 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|| 1.00 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 = -0.00283 *10**21 V / m**2 V20 TOT/SRF= -0.00245 -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 0.00141 0.00000 0.00000 0.00141 0.00000 0.00000 0.00000 0.00141 0.00000 0.00000 0.00141 0.00000 0.00000 0.00000 -0.00283 0.00000 0.00000 -0.00283 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 0.3491671E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711817E-03 :DEN : DENSITY INTEGRAL = -1069.42379668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889596 -3.3885081 -3.3885044 -0.0716209 0.3746910 :EIG00006: 0.3746932 0.3786729 0.4693928 0.4693973 2.2955890 :EIG00011: 2.2955898 2.3128506 2.7812031 2.7812045 2.8220118 :EIG00016: 2.9712208 2.9712221 3.3893551 3.3893555 3.4123060 :EIG00021: 4.1923996 5.1679587 5.1679588 5.1797698 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 132 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: -3.2081848 -3.2076878 -3.2076802 -0.0437733 0.5143926 :EIG00006: 0.5143965 0.5188640 0.6454698 0.6454815 2.3072879 :EIG00011: 2.3072908 2.3228827 2.8192043 2.8192122 2.8881220 :EIG00016: 3.0178759 3.0178831 3.4286086 3.4286092 3.4527241 :EIG00021: 4.2308675 5.2221094 5.2221100 5.2352000 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390365 -3.4064736 -3.3508807 -3.2278442 -3.1956704 -3.1704691 -0.0716203 -0.0437728 0.3730215 0.3752508 0.3792639 0.4687154 0.4694318 0.5135047 0.5152973 0.5196933 0.6455631 0.6456762 ******************************************************** :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 -3.192733 -3.170299 1.00000000 :BAN00007: 7 -0.074926 0.309354 1.00000000 :BAN00008: 8 -0.047101 0.337363 1.00000000 :BAN00009: 9 0.298437 0.385135 1.00000000 :BAN00010: 10 0.308456 0.437259 1.00000000 :BAN00011: 11 0.377654 0.543698 0.99983462 :BAN00012: 12 0.415248 0.546707 0.99915634 :BAN00013: 13 0.459283 0.566711 0.95294023 :BAN00014: 14 0.471457 0.703044 0.80495318 :BAN00015: 15 0.478418 0.706427 0.23107422 :BAN00016: 16 0.517794 0.724351 0.01204341 :BAN00017: 17 0.566328 1.219390 0.00000000 :BAN00018: 18 0.641571 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 0.00000000 :BAN00020: 20 1.112658 1.499848 0.00000000 :BAN00021: 21 1.200808 1.499463 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.)= 0.5407878923 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000458 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106976 :SUM : SUM OF EIGENVALUES = -8.302569782 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192733 -3.170299 1.00000000 :BAN00007: 7 -0.074926 0.309354 1.00000000 :BAN00008: 8 -0.047101 0.337363 1.00000000 :BAN00009: 9 0.298437 0.385135 1.00000000 :BAN00010: 10 0.308456 0.437259 1.00000000 :BAN00011: 11 0.377654 0.543698 0.99983462 :BAN00012: 12 0.415248 0.546707 0.99915634 :BAN00013: 13 0.459283 0.566711 0.95294023 :BAN00014: 14 0.471457 0.703044 0.80495318 :BAN00015: 15 0.478418 0.706427 0.23107422 :BAN00016: 16 0.517794 0.724351 0.01204341 :BAN00017: 17 0.566328 1.219390 0.00000000 :BAN00018: 18 0.641571 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 0.00000000 :BAN00020: 20 1.112658 1.499848 0.00000000 :BAN00021: 21 1.200808 1.499463 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.)= 0.5407878923 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017254 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893026 :SUM : SUM OF EIGENVALUES = -8.511780742 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39538 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067956521 Ry :2S 001: 2S -59.055532706 Ry :2PP001: 2P* -50.845635432 Ry :2P 001: 2P -49.931420030 Ry :3S 001: 3S -5.867708917 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067586358 Ry :2S 001: 2S -58.963704907 Ry :2PP001: 2P* -50.776051487 Ry :2P 001: 2P -49.859992722 Ry :3S 001: 3S -5.681782394 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 7.211121 0.000000 15215.134747 15222.345868 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.345 0.000 -256.012 -302.357 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523446 TOT = 1.016346 :NTO001: CHARGE SPHERE 1 UP = 13.613468 DN = 11.368913 TOT = 24.982380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493493 DN = 0.524270 TOT = 1.017762 :OTO001: CHARGE SPHERE 1 UP = 13.612418 DN = 11.369820 TOT = 24.982238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011865 DN = 0.0008054 TOT = 0.0019918 :DIS : CHARGE DISTANCE ( 0.001186 for atom 1 spin 1) 0.003984 ****************************************************** * 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 1.481E-04 , 2.792E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.029E-01 , 9.056E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 -1.00E+00 2.00E-01 -1.00E+01 1.00E+00 7.02E-03 6.06E-05 8.00E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8095E+00 0.7534E+00 0.1772E+01 0.8095E+00 :INFO : Number of Memory Steps 10 Skipping 7 :INFO : SLambda= 1.3081260 Max 1.3081260 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.082883E+00 0.000000E+00 3.882721E+00 6.376729E+00 9.559885E+00 0.000000E+00 2 1.599678E+00 0.000000E+00 1.910893E+00 2.245068E+00 5.083805E+00 0.000000E+00 3 4.643113E-01 0.000000E+00 4.300458E-01 6.892681E-01 1.184638E+00 0.000000E+00 4 3.707292E-01 0.000000E+00 2.826289E-01 3.926503E-01 9.523592E-01 0.000000E+00 5 5.853995E-02 0.000000E+00 2.802120E-02 1.602609E-01 2.760561E-01 0.000000E+00 6 5.349105E-03 7.103922E-03 1.306181E-02 1.185694E-01 2.099849E-01 0.000000E+00 7 5.349105E-03 -7.103922E-03 6.147345E-03 9.707400E-03 2.143774E-02 0.000000E+00 8 -1.358288E-03 0.000000E+00 3.782906E-06 7.743005E-03 1.834305E-02 0.000000E+00 9 3.127728E-08 0.000000E+00 7.146279E-07 4.254803E-06 1.619958E-07 0.000000E+00 10 2.025813E-06 0.000000E+00 8.816659E-09 1.105782E-07 7.115118E-06 0.000000E+00 :INFO : Singular value 1.038E+01 Weight 1.000E+00 Projection -3.040E-03 :INFO : Singular value 5.163E+00 Weight 1.000E+00 Projection 1.610E-03 :INFO : Singular value 1.186E+00 Weight 1.000E+00 Projection -3.099E-04 :INFO : Singular value 9.382E-01 Weight 1.000E+00 Projection -8.119E-04 :INFO : Singular value 2.608E-01 Weight 1.000E+00 Projection 2.801E-03 :INFO : Singular value 2.080E-01 Weight 1.000E+00 Projection 8.424E-04 :INFO : Singular value 2.119E-02 Weight 9.991E-01 Projection 2.201E-03 :INFO : Singular value 1.822E-02 Weight 9.988E-01 Projection -3.273E-03 :INFO : Singular value 7.118E-06 Weight 1.246E-04 Projection 5.192E-07 :INFO : Singular value 1.619E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 8.00/10 = 79.98 % :DLIM : Beta Active 7.200E-01 :TRUST: Step 1.27E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 10/8 RESCALE 42.62 RED 1.00 PRED 0.20 NEXT 0.28 BETA 0.72 :DIRP : |MSR1|= 2.404E-05 |PRATT|= 3.102E-03 ANGLE= 154.2 DEGREES :DIRQ : |MSR1|= 8.077E-05 |PRATT|= 8.121E-03 ANGLE= 161.7 DEGREES :DIRT : |MSR1|= 8.427E-05 |PRATT|= 8.693E-03 ANGLE= 160.3 DEGREES :MIX : MSE1 REGULARIZATION: 6.38E-04 GREED: 0.2664 Newton 1.00 0.010 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493493 DN = 0.524270 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369830 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 = 2.21180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10673596E-02 -6.215E-09 3.276E-06 :PUP002: 0 -1 -1 1.81386780E-04 -2.859E-08 1.920E-06 :PUP003: 1 0 -1 1.81420969E-04 -2.841E-08 2.230E-06 :PUP004: 1 -1 0 1.79374677E-04 -2.963E-08 2.751E-06 :PUP005: 0 0 -2 -1.87416068E-03 -1.453E-09 -7.068E-07 :PUP006: 0 -2 0 -1.87488718E-03 -2.161E-09 -4.356E-07 :PUP007: 2 0 0 -1.87484144E-03 -3.452E-09 5.463E-08 :PUP008: 1 -1 -2 -3.46197029E-03 5.918E-09 -1.390E-06 :PUP009: 1 -2 -1 -3.46257118E-03 5.488E-09 -1.210E-06 :PUP010: 2 -1 -1 -3.46254456E-03 6.031E-09 -1.182E-06 :PUP011: 0 -2 -2 -3.56166817E-04 5.582E-09 -6.417E-07 :PUP012: 2 0 -2 -3.56214297E-04 4.947E-09 -7.387E-07 :PDN001: 0 0 0 1.98502823E-02 4.354E-08 -5.846E-06 :PDN002: 0 -1 -1 -1.67851631E-03 1.440E-08 7.982E-08 :PDN003: 1 0 -1 -1.67829928E-03 -2.550E-09 1.839E-06 :PDN004: 1 -1 0 -1.67835003E-03 -3.599E-09 2.159E-06 :PDN005: 0 0 -2 -1.64304992E-03 -2.492E-08 2.513E-06 :PDN006: 0 -2 0 -1.64291176E-03 -2.462E-08 2.401E-06 :PDN007: 2 0 0 -1.64287033E-03 -3.521E-08 3.227E-06 :PDN008: 1 -1 -2 -1.50950604E-03 2.964E-09 -1.983E-06 :PDN009: 1 -2 -1 -1.50985606E-03 2.440E-09 -1.864E-06 :PDN010: 2 -1 -1 -1.50982020E-03 -1.144E-09 -1.404E-06 :PDN011: 0 -2 -2 -7.15385978E-05 1.164E-09 -5.182E-07 :PDN012: 2 0 -2 -7.15272588E-05 6.502E-09 -7.328E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693143 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|| 1.00 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 = -0.00304 *10**21 V / m**2 V20 TOT/SRF= -0.00263 -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 0.00152 0.00000 0.00000 0.00152 0.00000 0.00000 0.00000 0.00152 0.00000 0.00000 0.00152 0.00000 0.00000 0.00000 -0.00304 0.00000 0.00000 -0.00304 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 0.2711908E-03 :DEN : DENSITY INTEGRAL = -1069.42379102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889591 -3.3885078 -3.3885036 -0.0716204 0.3746914 :EIG00006: 0.3746940 0.3786736 0.4693926 0.4693978 2.2955893 :EIG00011: 2.2955902 2.3128510 2.7812031 2.7812048 2.8220117 :EIG00016: 2.9712207 2.9712223 3.3893554 3.3893559 3.4123064 :EIG00021: 4.1923987 5.1679567 5.1679568 5.1797678 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 126 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: -3.2081864 -3.2076895 -3.2076816 -0.0437730 0.5143913 :EIG00006: 0.5143953 0.5188627 0.6454686 0.6454808 2.3072882 :EIG00011: 2.3072911 2.3228830 2.8192043 2.8192124 2.8881216 :EIG00016: 3.0178757 3.0178830 3.4286084 3.4286090 3.4527239 :EIG00021: 4.2308664 5.2221072 5.2221077 5.2351976 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390363 -3.4064728 -3.3508805 -3.2278457 -3.1956716 -3.1704708 -0.0716198 -0.0437724 0.3730222 0.3752512 0.3792647 0.4687159 0.4694316 0.5135034 0.5152959 0.5196921 0.6455623 0.6456752 ******************************************************** :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 -3.192735 -3.170301 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047100 0.337364 1.00000000 :BAN00009: 9 0.298438 0.385135 1.00000000 :BAN00010: 10 0.308456 0.437258 1.00000000 :BAN00011: 11 0.377655 0.543699 0.99983457 :BAN00012: 12 0.415248 0.546707 0.99915624 :BAN00013: 13 0.459283 0.566712 0.95293880 :BAN00014: 14 0.471457 0.703043 0.80495303 :BAN00015: 15 0.478417 0.706425 0.23107360 :BAN00016: 16 0.517793 0.724350 0.01204464 :BAN00017: 17 0.566327 1.219391 0.00000000 :BAN00018: 18 0.641570 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 0.00000000 :BAN00020: 20 1.112657 1.499849 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.)= 0.5407880290 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000385 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106971 :SUM : SUM OF EIGENVALUES = -8.302568645 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192735 -3.170301 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047100 0.337364 1.00000000 :BAN00009: 9 0.298438 0.385135 1.00000000 :BAN00010: 10 0.308456 0.437258 1.00000000 :BAN00011: 11 0.377655 0.543699 0.99983457 :BAN00012: 12 0.415248 0.546707 0.99915624 :BAN00013: 13 0.459283 0.566712 0.95293880 :BAN00014: 14 0.471457 0.703043 0.80495303 :BAN00015: 15 0.478417 0.706425 0.23107360 :BAN00016: 16 0.517793 0.724350 0.01204464 :BAN00017: 17 0.566327 1.219391 0.00000000 :BAN00018: 18 0.641570 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 0.00000000 :BAN00020: 20 1.112657 1.499849 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.)= 0.5407880290 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017301 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893030 :SUM : SUM OF EIGENVALUES = -8.511785092 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954447 Ry :2S 001: 2S -59.055533111 Ry :2PP001: 2P* -50.845635661 Ry :2P 001: 2P -49.931420276 Ry :3S 001: 3S -5.867708452 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584229 Ry :2S 001: 2S -58.963706481 Ry :2PP001: 2P* -50.776052577 Ry :2P 001: 2P -49.859993852 Ry :3S 001: 3S -5.681784081 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 7.211115 0.000000 15215.134716 15222.345831 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.344 0.000 -256.009 -302.353 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523445 TOT = 1.016345 :NTO001: CHARGE SPHERE 1 UP = 13.613463 DN = 11.368917 TOT = 24.982380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493493 DN = 0.524270 TOT = 1.017764 :OTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369830 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0012000 DN = 0.0008134 TOT = 0.0020133 :DIS : CHARGE DISTANCE ( 0.001200 for atom 1 spin 1) 0.004027 ****************************************************** * 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 1.492E-04 , 2.813E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.042E-01 , 9.116E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 -1.00E+00 2.80E-01 -1.00E+01 1.00E+00 9.69E-03 8.43E-05 7.20E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8485E+00 0.6993E+00 0.1771E+01 0.8485E+00 :INFO : Number of Memory Steps 11 Skipping 7 :INFO : SLambda= 1.2570475 Max 1.2570475 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.190101E+00 0.000000E+00 4.300008E+00 6.794737E+00 1.047978E+01 0.000000E+00 2 2.327036E+00 0.000000E+00 2.737628E+00 2.495938E+00 5.699154E+00 0.000000E+00 3 4.297564E-01 0.000000E+00 4.632102E-01 9.513956E-01 1.438833E+00 0.000000E+00 4 4.003211E-01 0.000000E+00 2.414772E-01 4.085351E-01 9.919970E-01 0.000000E+00 5 1.577277E-01 0.000000E+00 1.413270E-01 1.751352E-01 3.891849E-01 0.000000E+00 6 5.310717E-02 0.000000E+00 2.480030E-02 1.036108E-01 1.709809E-01 0.000000E+00 7 2.462382E-02 0.000000E+00 6.684402E-03 6.064580E-02 8.974788E-02 0.000000E+00 8 5.203924E-03 0.000000E+00 3.434921E-03 7.575719E-03 1.840985E-02 0.000000E+00 9 1.955262E-06 0.000000E+00 6.940054E-07 2.423170E-03 3.171865E-03 0.000000E+00 10 3.160073E-08 0.000000E+00 6.359911E-08 4.075315E-06 1.514059E-07 0.000000E+00 11 -7.550425E-06 0.000000E+00 8.554832E-09 1.068546E-07 6.966238E-06 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.160E+01 Weight 1.000E+00 Projection -3.244E-03 :INFO : Singular value 5.713E+00 Weight 1.000E+00 Projection 9.310E-04 :INFO : Singular value 1.455E+00 Weight 1.000E+00 Projection 5.910E-04 :INFO : Singular value 9.696E-01 Weight 1.000E+00 Projection -8.099E-04 :INFO : Singular value 3.920E-01 Weight 1.000E+00 Projection 1.835E-03 :INFO : Singular value 1.670E-01 Weight 1.000E+00 Projection 1.520E-03 :INFO : Singular value 8.576E-02 Weight 9.999E-01 Projection -8.946E-04 :INFO : Singular value 1.840E-02 Weight 9.986E-01 Projection -1.323E-03 :INFO : Singular value 3.081E-03 Weight 9.536E-01 Projection -4.129E-03 :INFO : Singular value 6.970E-06 Weight 1.052E-04 Projection 4.488E-07 :INFO : Singular value 1.513E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 8.95/11 = 81.38 % :DLIM : Beta Active 6.480E-01 :TRUST: Step 6.57E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 46.56 RED 1.01 PRED 0.28 NEXT 0.35 BETA 0.65 :DIRP : |MSR1|= 4.368E-06 |PRATT|= 3.413E-03 ANGLE= 156.3 DEGREES :DIRQ : |MSR1|= 1.415E-05 |PRATT|= 8.174E-03 ANGLE= 157.1 DEGREES :DIRT : |MSR1|= 1.481E-05 |PRATT|= 8.858E-03 ANGLE= 156.4 DEGREES :MIX : MSE1 REGULARIZATION: 6.79E-04 GREED: 0.2345 Newton 1.00 0.002 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493493 DN = 0.524270 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612405 DN = 11.369832 TOT = 24.982236 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 2.10673564E-02 -3.211E-09 3.297E-06 :PUP002: 0 -1 -1 1.81382061E-04 -4.719E-09 1.944E-06 :PUP003: 1 0 -1 1.81415819E-04 -5.150E-09 2.259E-06 :PUP004: 1 -1 0 1.79369494E-04 -5.182E-09 2.781E-06 :PUP005: 0 0 -2 -1.87416141E-03 -7.295E-10 -7.066E-07 :PUP006: 0 -2 0 -1.87488794E-03 -7.592E-10 -4.346E-07 :PUP007: 2 0 0 -1.87484259E-03 -1.157E-09 5.951E-08 :PUP008: 1 -1 -2 -3.46196981E-03 4.824E-10 -1.397E-06 :PUP009: 1 -2 -1 -3.46257071E-03 4.710E-10 -1.217E-06 :PUP010: 2 -1 -1 -3.46254414E-03 4.178E-10 -1.189E-06 :PUP011: 0 -2 -2 -3.56166102E-04 7.142E-10 -6.456E-07 :PUP012: 2 0 -2 -3.56213530E-04 7.672E-10 -7.437E-07 :PDN001: 0 0 0 1.98502884E-02 6.052E-09 -5.889E-06 :PDN002: 0 -1 -1 -1.67851372E-03 2.591E-09 6.819E-08 :PDN003: 1 0 -1 -1.67830050E-03 -1.222E-09 1.851E-06 :PDN004: 1 -1 0 -1.67835134E-03 -1.313E-09 2.172E-06 :PDN005: 0 0 -2 -1.64305408E-03 -4.156E-09 2.531E-06 :PDN006: 0 -2 0 -1.64291590E-03 -4.149E-09 2.418E-06 :PDN007: 2 0 0 -1.64287676E-03 -6.427E-09 3.258E-06 :PDN008: 1 -1 -2 -1.50950608E-03 -4.293E-11 -1.987E-06 :PDN009: 1 -2 -1 -1.50985616E-03 -1.033E-10 -1.867E-06 :PDN010: 2 -1 -1 -1.50982100E-03 -7.996E-10 -1.403E-06 :PDN011: 0 -2 -2 -7.15386390E-05 -4.119E-11 -5.178E-07 :PDN012: 2 0 -2 -7.15260952E-05 1.164E-09 -7.384E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693205 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|| 1.00 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 = -0.00309 *10**21 V / m**2 V20 TOT/SRF= -0.00268 -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 0.00154 0.00000 0.00000 0.00154 0.00000 0.00000 0.00000 0.00154 0.00000 0.00000 0.00154 0.00000 0.00000 0.00000 -0.00309 0.00000 0.00000 -0.00309 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 0.2711925E-03 :DEN : DENSITY INTEGRAL = -1069.42378798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.3808 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 120 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: -3.3889590 -3.3885078 -3.3885034 -0.0716203 0.3746915 :EIG00006: 0.3746942 0.3786737 0.4693926 0.4693979 2.2955894 :EIG00011: 2.2955903 2.3128510 2.7812031 2.7812048 2.8220117 :EIG00016: 2.9712207 2.9712224 3.3893555 3.3893559 3.4123064 :EIG00021: 4.1923987 5.1679565 5.1679566 5.1797676 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081867 -3.2076898 -3.2076818 -0.0437729 0.5143910 :EIG00006: 0.5143951 0.5188625 0.6454684 0.6454807 2.3072882 :EIG00011: 2.3072911 2.3228831 2.8192043 2.8192124 2.8881216 :EIG00016: 3.0178756 3.0178830 3.4286083 3.4286089 3.4527238 :EIG00021: 4.2308663 5.2221069 5.2221075 5.2351974 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390363 -3.4064727 -3.3508805 -3.2278460 -3.1956718 -3.1704711 -0.0716198 -0.0437723 0.3730224 0.3752513 0.3792648 0.4687160 0.4694316 0.5135032 0.5152957 0.5196918 0.6455621 0.6456750 ******************************************************** :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 -3.192735 -3.170301 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047100 0.337364 1.00000000 :BAN00009: 9 0.298438 0.385135 1.00000000 :BAN00010: 10 0.308457 0.437257 1.00000000 :BAN00011: 11 0.377655 0.543699 0.99983456 :BAN00012: 12 0.415248 0.546707 0.99915622 :BAN00013: 13 0.459282 0.566712 0.95293851 :BAN00014: 14 0.471457 0.703042 0.80495297 :BAN00015: 15 0.478417 0.706425 0.23107347 :BAN00016: 16 0.517792 0.724349 0.01204485 :BAN00017: 17 0.566327 1.219391 0.00000000 :BAN00018: 18 0.641569 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 0.00000000 :BAN00020: 20 1.112657 1.499849 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.)= 0.5407880555 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000365 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106970 :SUM : SUM OF EIGENVALUES = -8.302568425 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192735 -3.170301 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047100 0.337364 1.00000000 :BAN00009: 9 0.298438 0.385135 1.00000000 :BAN00010: 10 0.308457 0.437257 1.00000000 :BAN00011: 11 0.377655 0.543699 0.99983456 :BAN00012: 12 0.415248 0.546707 0.99915622 :BAN00013: 13 0.459282 0.566712 0.95293851 :BAN00014: 14 0.471457 0.703042 0.80495297 :BAN00015: 15 0.478417 0.706425 0.23107347 :BAN00016: 16 0.517792 0.724349 0.01204485 :BAN00017: 17 0.566327 1.219391 0.00000000 :BAN00018: 18 0.641569 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 0.00000000 :BAN00020: 20 1.112657 1.499849 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.)= 0.5407880555 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017313 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893030 :SUM : SUM OF EIGENVALUES = -8.511785865 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954411 Ry :2S 001: 2S -59.055533341 Ry :2PP001: 2P* -50.845635887 Ry :2P 001: 2P -49.931420502 Ry :3S 001: 3S -5.867708351 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584182 Ry :2S 001: 2S -58.963706937 Ry :2PP001: 2P* -50.776052969 Ry :2P 001: 2P -49.859994249 Ry :3S 001: 3S -5.681784380 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 7.211114 0.000000 15215.134715 15222.345829 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.344 0.000 -256.009 -302.353 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523445 TOT = 1.016345 :NTO001: CHARGE SPHERE 1 UP = 13.613462 DN = 11.368918 TOT = 24.982380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493493 DN = 0.524270 TOT = 1.017764 :OTO001: CHARGE SPHERE 1 UP = 13.612405 DN = 11.369832 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0012024 DN = 0.0008148 TOT = 0.0020173 :DIS : CHARGE DISTANCE ( 0.001202 for atom 1 spin 1) 0.004035 ****************************************************** * 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 1.494E-04 , 2.816E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.044E-01 , 9.125E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 1.01E-01 3.81E-01 4.10E-01 1.61E+00 9.17E-01 7.37E-01 4.79E-01 1.00E+00 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 -1.00E+00 3.52E-01 -1.00E+01 1.00E+00 1.67E-03 1.48E-05 6.48E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9010E+00 0.7386E+00 0.1919E+01 0.9010E+00 :INFO : Number of Memory Steps 12 Skipping 7 :INFO : SLambda= 1.1999402 Max 1.1999402 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.021981E+00 0.000000E+00 5.668543E+00 7.595603E+00 1.244401E+01 0.000000E+00 2 2.762511E+00 0.000000E+00 3.161571E+00 2.565206E+00 5.814761E+00 0.000000E+00 3 4.633112E-01 0.000000E+00 4.940766E-01 8.894728E-01 1.249713E+00 0.000000E+00 4 3.402111E-01 0.000000E+00 2.695303E-01 4.496594E-01 1.044807E+00 0.000000E+00 5 1.680457E-01 0.000000E+00 9.442185E-02 2.755197E-01 4.714778E-01 0.000000E+00 6 7.419486E-02 0.000000E+00 3.934434E-02 1.677942E-01 3.091951E-01 0.000000E+00 7 2.679575E-02 0.000000E+00 1.000727E-02 4.657270E-02 7.770773E-02 0.000000E+00 8 4.867731E-03 0.000000E+00 3.912812E-03 7.436865E-03 1.790761E-02 0.000000E+00 9 -1.884925E-04 0.000000E+00 2.049301E-04 2.372346E-03 2.736337E-03 0.000000E+00 10 8.370289E-05 0.000000E+00 6.732102E-07 3.606429E-04 1.390387E-03 0.000000E+00 11 3.127764E-08 0.000000E+00 5.804270E-08 1.895420E-06 1.437284E-07 0.000000E+00 12 4.420104E-07 0.000000E+00 8.238636E-09 1.040461E-07 2.158995E-06 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.370E+01 Weight 1.000E+00 Projection -3.125E-03 :INFO : Singular value 5.798E+00 Weight 1.000E+00 Projection 5.855E-04 :INFO : Singular value 1.281E+00 Weight 1.000E+00 Projection 8.116E-04 :INFO : Singular value 1.010E+00 Weight 1.000E+00 Projection -6.332E-04 :INFO : Singular value 4.592E-01 Weight 1.000E+00 Projection -7.211E-04 :INFO : Singular value 3.112E-01 Weight 1.000E+00 Projection -2.936E-03 :INFO : Singular value 7.624E-02 Weight 9.999E-01 Projection 9.798E-05 :INFO : Singular value 1.794E-02 Weight 9.982E-01 Projection -1.446E-03 :INFO : Singular value 3.060E-03 Weight 9.420E-01 Projection -3.788E-03 :INFO : Singular value 1.188E-03 Weight 7.100E-01 Projection -5.292E-04 :INFO : Singular value 2.157E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.437E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 9.65/12 = 80.42 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 3.31E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 50.26 RED 1.00 PRED 0.35 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 3.031E-05 |PRATT|= 3.689E-03 ANGLE= 168.1 DEGREES :DIRQ : |MSR1|= 8.890E-05 |PRATT|= 8.183E-03 ANGLE= 171.4 DEGREES :DIRT : |MSR1|= 9.392E-05 |PRATT|= 8.976E-03 ANGLE= 169.4 DEGREES :MIX : MSE1 REGULARIZATION: 7.60E-04 GREED: 0.2000 Newton 1.00 0.010 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493493 DN = 0.524271 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612393 DN = 11.369843 TOT = 24.982236 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 2.10673292E-02 -2.716E-08 3.306E-06 :PUP002: 0 -1 -1 1.81359443E-04 -2.262E-08 1.947E-06 :PUP003: 1 0 -1 1.81396070E-04 -1.975E-08 2.264E-06 :PUP004: 1 -1 0 1.79345791E-04 -2.370E-08 2.787E-06 :PUP005: 0 0 -2 -1.87415904E-03 2.371E-09 -7.063E-07 :PUP006: 0 -2 0 -1.87488779E-03 1.432E-10 -4.343E-07 :PUP007: 2 0 0 -1.87484403E-03 -1.441E-09 6.082E-08 :PUP008: 1 -1 -2 -3.46196194E-03 7.871E-09 -1.398E-06 :PUP009: 1 -2 -1 -3.46256427E-03 6.438E-09 -1.218E-06 :PUP010: 2 -1 -1 -3.46253644E-03 7.696E-09 -1.189E-06 :PUP011: 0 -2 -2 -3.56159418E-04 6.685E-09 -6.459E-07 :PUP012: 2 0 -2 -3.56207586E-04 5.944E-09 -7.444E-07 :PDN001: 0 0 0 1.98503292E-02 4.076E-08 -5.892E-06 :PDN002: 0 -1 -1 -1.67851416E-03 -4.349E-10 6.528E-08 :PDN003: 1 0 -1 -1.67831224E-03 -1.174E-08 1.854E-06 :PDN004: 1 -1 0 -1.67836522E-03 -1.388E-08 2.175E-06 :PDN005: 0 0 -2 -1.64308301E-03 -2.894E-08 2.534E-06 :PDN006: 0 -2 0 -1.64294384E-03 -2.793E-08 2.421E-06 :PDN007: 2 0 0 -1.64291128E-03 -3.452E-08 3.263E-06 :PDN008: 1 -1 -2 -1.50949098E-03 1.510E-08 -1.987E-06 :PDN009: 1 -2 -1 -1.50984166E-03 1.449E-08 -1.868E-06 :PDN010: 2 -1 -1 -1.50980957E-03 1.142E-08 -1.402E-06 :PDN011: 0 -2 -2 -7.15337868E-05 4.852E-09 -5.174E-07 :PDN012: 2 0 -2 -7.15186080E-05 7.487E-09 -7.395E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693223 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|| 1.00 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 = -0.00318 *10**21 V / m**2 V20 TOT/SRF= -0.00275 -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 0.00159 0.00000 0.00000 0.00159 0.00000 0.00000 0.00000 0.00159 0.00000 0.00000 0.00159 0.00000 0.00000 0.00000 -0.00318 0.00000 0.00000 -0.00318 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 0.3491759E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2712018E-03 :DEN : DENSITY INTEGRAL = -1069.42376439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 120 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 -3.3885078 -3.3885030 -0.0716199 0.3746920 :EIG00006: 0.3746949 0.3786743 0.4693922 0.4693980 2.2955899 :EIG00011: 2.2955908 2.3128516 2.7812034 2.7812053 2.8220122 :EIG00016: 2.9712210 2.9712229 3.3893560 3.3893565 3.4123069 :EIG00021: 4.1923992 5.1679570 5.1679571 5.1797681 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 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: -3.2081882 -3.2076914 -3.2076832 -0.0437731 0.5143896 :EIG00006: 0.5143937 0.5188611 0.6454675 0.6454800 2.3072882 :EIG00011: 2.3072911 2.3228830 2.8192042 2.8192123 2.8881212 :EIG00016: 3.0178754 3.0178828 3.4286077 3.4286084 3.4527233 :EIG00021: 4.2308660 5.2221066 5.2221071 5.2351970 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390364 -3.4064723 -3.3508804 -3.2278473 -3.1956730 -3.1704726 -0.0716193 -0.0437725 0.3730230 0.3752517 0.3792654 0.4687161 0.4694313 0.5135019 0.5152943 0.5196905 0.6455613 0.6456741 ******************************************************** :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 -3.192737 -3.170303 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047100 0.337365 1.00000000 :BAN00009: 9 0.298438 0.385135 1.00000000 :BAN00010: 10 0.308457 0.437256 1.00000000 :BAN00011: 11 0.377656 0.543700 0.99983451 :BAN00012: 12 0.415249 0.546708 0.99915608 :BAN00013: 13 0.459281 0.566712 0.95293679 :BAN00014: 14 0.471457 0.703041 0.80495255 :BAN00015: 15 0.478416 0.706423 0.23107274 :BAN00016: 16 0.517791 0.724348 0.01204599 :BAN00017: 17 0.566326 1.219392 0.00000000 :BAN00018: 18 0.641569 1.233213 0.00000000 :BAN00019: 19 1.058514 1.498961 0.00000000 :BAN00020: 20 1.112656 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.)= 0.5407880174 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000316 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106966 :SUM : SUM OF EIGENVALUES = -8.302569150 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192737 -3.170303 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047100 0.337365 1.00000000 :BAN00009: 9 0.298438 0.385135 1.00000000 :BAN00010: 10 0.308457 0.437256 1.00000000 :BAN00011: 11 0.377656 0.543700 0.99983451 :BAN00012: 12 0.415249 0.546708 0.99915608 :BAN00013: 13 0.459281 0.566712 0.95293679 :BAN00014: 14 0.471457 0.703041 0.80495255 :BAN00015: 15 0.478416 0.706423 0.23107274 :BAN00016: 16 0.517791 0.724348 0.01204599 :BAN00017: 17 0.566326 1.219392 0.00000000 :BAN00018: 18 0.641569 1.233213 0.00000000 :BAN00019: 19 1.058514 1.498961 0.00000000 :BAN00020: 20 1.112656 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.)= 0.5407880174 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017334 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893033 :SUM : SUM OF EIGENVALUES = -8.511790635 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39536 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067956435 Ry :2S 001: 2S -59.055534588 Ry :2PP001: 2P* -50.845637293 Ry :2P 001: 2P -49.931421894 Ry :3S 001: 3S -5.867708155 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067586221 Ry :2S 001: 2S -58.963709040 Ry :2PP001: 2P* -50.776055029 Ry :2P 001: 2P -49.859996312 Ry :3S 001: 3S -5.681785921 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 7.211112 0.000000 15215.134738 15222.345850 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.343 0.000 -256.007 -302.350 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523444 TOT = 1.016344 :NTO001: CHARGE SPHERE 1 UP = 13.613456 DN = 11.368922 TOT = 24.982379 :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 = 13.612393 DN = 11.369843 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0012102 DN = 0.0008210 TOT = 0.0020312 :DIS : CHARGE DISTANCE ( 0.001210 for atom 1 spin 1) 0.004062 ****************************************************** * 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 1.504E-04 , 2.834E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.060E-01 , 9.195E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 9 1.47E-01 2.45E-01 1.34E-01 2.41E+00 1.02E+00 1.18E+00 3.04E-01 1.00E+00 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 1.00E+00 3.52E-01 3.31E-01 1.20E+00 1.67E-03 1.48E-05 6.48E-01 21 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.05E-02 9.39E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9624E+00 0.8257E+00 0.2992E+01 0.9624E+00 :INFO : Number of Memory Steps 12 Skipping 8 :INFO : SLambda= 0.9059551 Max 1.1031977 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.419625E+00 0.000000E+00 7.478019E+00 8.505847E+00 1.342694E+01 0.000000E+00 2 2.258480E+00 0.000000E+00 2.953508E+00 2.147087E+00 4.231897E+00 0.000000E+00 3 4.465067E-01 0.000000E+00 5.450323E-01 8.338373E-01 9.670368E-01 0.000000E+00 4 3.494912E-01 0.000000E+00 1.016187E-01 4.227960E-01 9.670368E-01 0.000000E+00 5 1.782897E-02 5.605312E-03 2.076992E-02 5.326862E-02 5.931150E-02 0.000000E+00 6 1.782897E-02 -5.605312E-03 1.055039E-02 1.962503E-02 3.562694E-02 0.000000E+00 7 9.815037E-03 0.000000E+00 4.977110E-03 1.364601E-02 2.415773E-02 0.000000E+00 8 2.441463E-04 0.000000E+00 1.687572E-04 2.580471E-03 4.592228E-03 0.000000E+00 9 -4.779364E-05 0.000000E+00 5.437493E-05 1.246794E-03 1.847896E-03 0.000000E+00 10 5.014509E-05 0.000000E+00 2.822023E-06 5.557313E-05 1.155649E-04 0.000000E+00 11 7.876437E-12 0.000000E+00 1.453114E-07 1.030982E-05 1.607064E-05 0.000000E+00 12 2.013132E-06 0.000000E+00 2.514020E-08 6.883322E-08 1.069507E-07 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.435E+01 Weight 1.000E+00 Projection -3.088E-03 :INFO : Singular value 4.244E+00 Weight 1.000E+00 Projection 8.044E-04 :INFO : Singular value 1.064E+00 Weight 1.000E+00 Projection 1.249E-03 :INFO : Singular value 8.680E-01 Weight 1.000E+00 Projection -1.234E-03 :INFO : Singular value 6.171E-02 Weight 9.998E-01 Projection -2.107E-03 :INFO : Singular value 3.493E-02 Weight 9.994E-01 Projection -1.183E-03 :INFO : Singular value 2.422E-02 Weight 9.988E-01 Projection 2.189E-04 :INFO : Singular value 4.653E-03 Weight 9.677E-01 Projection -3.622E-03 :INFO : Singular value 1.690E-03 Weight 7.980E-01 Projection 2.501E-03 :INFO : Singular value 1.157E-04 Weight 1.815E-02 Projection -1.122E-05 :INFO : Singular value 1.620E-05 Weight 3.625E-04 Projection -6.552E-07 :INFO : Singular value 1.058E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 8.78/12 = 73.18 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.90E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 57.20 RED 1.01 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 3.841E-05 |PRATT|= 4.225E-03 ANGLE= 22.7 DEGREES :DIRQ : |MSR1|= 9.675E-05 |PRATT|= 8.245E-03 ANGLE= 10.8 DEGREES :DIRT : |MSR1|= 1.041E-04 |PRATT|= 9.265E-03 ANGLE= 14.6 DEGREES :MIX : MSE1 REGULARIZATION: 8.51E-04 GREED: 0.1981 Newton 1.00 0.011 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493493 DN = 0.524270 TOT = 1.017763 :CTO001: CHARGE SPHERE 1 UP = 13.612406 DN = 11.369831 TOT = 24.982237 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 2.10673345E-02 5.307E-09 3.360E-06 :PUP002: 0 -1 -1 1.81378994E-04 1.955E-08 1.966E-06 :PUP003: 1 0 -1 1.81410710E-04 1.464E-08 2.284E-06 :PUP004: 1 -1 0 1.79364756E-04 1.896E-08 2.810E-06 :PUP005: 0 0 -2 -1.87416386E-03 -4.824E-09 -7.104E-07 :PUP006: 0 -2 0 -1.87489024E-03 -2.442E-09 -4.363E-07 :PUP007: 2 0 0 -1.87484585E-03 -1.815E-09 6.217E-08 :PUP008: 1 -1 -2 -3.46197427E-03 -1.234E-08 -1.410E-06 :PUP009: 1 -2 -1 -3.46257507E-03 -1.080E-08 -1.228E-06 :PUP010: 2 -1 -1 -3.46254923E-03 -1.279E-08 -1.199E-06 :PUP011: 0 -2 -2 -3.56167972E-04 -8.554E-09 -6.516E-07 :PUP012: 2 0 -2 -3.56214421E-04 -6.835E-09 -7.504E-07 :PDN001: 0 0 0 1.98502710E-02 -5.814E-08 -5.905E-06 :PDN002: 0 -1 -1 -1.67852034E-03 -6.179E-09 6.767E-08 :PDN003: 1 0 -1 -1.67830894E-03 3.300E-09 1.871E-06 :PDN004: 1 -1 0 -1.67835933E-03 5.893E-09 2.194E-06 :PDN005: 0 0 -2 -1.64305216E-03 3.085E-08 2.553E-06 :PDN006: 0 -2 0 -1.64291404E-03 2.980E-08 2.439E-06 :PDN007: 2 0 0 -1.64287529E-03 3.600E-08 3.289E-06 :PDN008: 1 -1 -2 -1.50950769E-03 -1.671E-08 -2.004E-06 :PDN009: 1 -2 -1 -1.50985745E-03 -1.579E-08 -1.884E-06 :PDN010: 2 -1 -1 -1.50982208E-03 -1.251E-08 -1.415E-06 :PDN011: 0 -2 -2 -7.15393877E-05 -5.601E-09 -5.209E-07 :PDN012: 2 0 -2 -7.15264243E-05 -7.816E-09 -7.458E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693327 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|| 1.00 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 = -0.00313 *10**21 V / m**2 V20 TOT/SRF= -0.00271 -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 0.00157 0.00000 0.00000 0.00157 0.00000 0.00000 0.00000 0.00157 0.00000 0.00000 0.00157 0.00000 0.00000 0.00000 -0.00313 0.00000 0.00000 -0.00313 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 0.2711918E-03 :DEN : DENSITY INTEGRAL = -1069.42377367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889590 -3.3885079 -3.3885034 -0.0716206 0.3746915 :EIG00006: 0.3746942 0.3786736 0.4693925 0.4693979 2.2955891 :EIG00011: 2.2955900 2.3128508 2.7812028 2.7812046 2.8220115 :EIG00016: 2.9712205 2.9712222 3.3893552 3.3893557 3.4123062 :EIG00021: 4.1923984 5.1679562 5.1679563 5.1797673 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081865 -3.2076897 -3.2076816 -0.0437732 0.5143911 :EIG00006: 0.5143952 0.5188626 0.6454685 0.6454808 2.3072879 :EIG00011: 2.3072908 2.3228827 2.8192040 2.8192121 2.8881213 :EIG00016: 3.0178753 3.0178827 3.4286080 3.4286087 3.4527235 :EIG00021: 4.2308660 5.2221066 5.2221072 5.2351971 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390364 -3.4064726 -3.3508805 -3.2278458 -3.1956715 -3.1704710 -0.0716200 -0.0437726 0.3730223 0.3752512 0.3792648 0.4687160 0.4694316 0.5135034 0.5152958 0.5196920 0.6455623 0.6456750 ******************************************************** :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 -3.192735 -3.170301 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047101 0.337364 1.00000000 :BAN00009: 9 0.298438 0.385135 1.00000000 :BAN00010: 10 0.308457 0.437257 1.00000000 :BAN00011: 11 0.377655 0.543699 0.99983456 :BAN00012: 12 0.415248 0.546707 0.99915621 :BAN00013: 13 0.459282 0.566712 0.95293842 :BAN00014: 14 0.471457 0.703043 0.80495277 :BAN00015: 15 0.478417 0.706425 0.23107345 :BAN00016: 16 0.517793 0.724350 0.01204469 :BAN00017: 17 0.566327 1.219391 0.00000000 :BAN00018: 18 0.641570 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 0.00000000 :BAN00020: 20 1.112657 1.499849 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.)= 0.5407880056 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000358 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106970 :SUM : SUM OF EIGENVALUES = -8.302568938 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192735 -3.170301 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047101 0.337364 1.00000000 :BAN00009: 9 0.298438 0.385135 1.00000000 :BAN00010: 10 0.308457 0.437257 1.00000000 :BAN00011: 11 0.377655 0.543699 0.99983456 :BAN00012: 12 0.415248 0.546707 0.99915621 :BAN00013: 13 0.459282 0.566712 0.95293842 :BAN00014: 14 0.471457 0.703043 0.80495277 :BAN00015: 15 0.478417 0.706425 0.23107345 :BAN00016: 16 0.517793 0.724350 0.01204469 :BAN00017: 17 0.566327 1.219391 0.00000000 :BAN00018: 18 0.641570 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 0.00000000 :BAN00020: 20 1.112657 1.499849 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.)= 0.5407880056 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017327 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893030 :SUM : SUM OF EIGENVALUES = -8.511785606 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067957345 Ry :2S 001: 2S -59.055534290 Ry :2PP001: 2P* -50.845637077 Ry :2P 001: 2P -49.931421671 Ry :3S 001: 3S -5.867708368 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067587128 Ry :2S 001: 2S -58.963707781 Ry :2PP001: 2P* -50.776054086 Ry :2P 001: 2P -49.859995343 Ry :3S 001: 3S -5.681784172 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 7.211116 0.000000 15215.134753 15222.345868 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.344 0.000 -256.009 -302.353 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523445 TOT = 1.016345 :NTO001: CHARGE SPHERE 1 UP = 13.613461 DN = 11.368918 TOT = 24.982379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493493 DN = 0.524270 TOT = 1.017763 :OTO001: CHARGE SPHERE 1 UP = 13.612406 DN = 11.369831 TOT = 24.982237 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011995 DN = 0.0008140 TOT = 0.0020135 :DIS : CHARGE DISTANCE ( 0.001199 for atom 1 spin 1) 0.004027 ****************************************************** * 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 1.492E-04 , 2.812E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.043E-01 , 9.119E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 10 2.17E-01 5.67E-01 6.53E-01 1.94E+00 1.06E+00 3.88E-01 2.51E-02 1.00E+00 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 1.00E+00 3.52E-01 3.31E-01 1.20E+00 1.67E-03 1.48E-05 6.48E-01 21 2.00E-01 1.01E+00 3.82E-01 1.90E-01 9.06E-01 1.05E-02 9.39E-05 6.18E-01 22 1.98E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.12E-02 1.04E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.7925E+00 0.7649E+00 0.2494E+01 0.7925E+00 :INFO : Number of Memory Steps 12 Skipping 9 :INFO : SLambda= 1.3073680 Max 1.3073680 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.835393E+00 0.000000E+00 3.874239E+00 6.621892E+00 1.029178E+01 0.000000E+00 2 1.657866E+00 4.406890E-01 2.250356E+00 3.354233E+00 5.325797E+00 0.000000E+00 3 1.657866E+00 -4.406890E-01 8.656756E-01 1.453643E+00 3.857350E+00 0.000000E+00 4 4.231524E-01 0.000000E+00 4.574002E-01 3.482714E-01 8.774416E-01 0.000000E+00 5 8.502577E-02 0.000000E+00 7.304641E-02 1.619000E-01 2.788566E-01 0.000000E+00 6 1.621789E-02 0.000000E+00 9.927838E-03 3.942082E-02 6.995731E-02 0.000000E+00 7 1.077649E-02 0.000000E+00 5.822858E-03 1.276404E-02 2.891991E-02 0.000000E+00 8 5.981250E-04 0.000000E+00 3.615799E-04 5.860809E-03 8.744827E-03 0.000000E+00 9 -1.747648E-04 0.000000E+00 6.084190E-05 1.936581E-03 3.010994E-03 0.000000E+00 10 4.943165E-05 0.000000E+00 3.141917E-06 6.403617E-05 1.853126E-04 0.000000E+00 11 1.864939E-08 0.000000E+00 1.443387E-07 1.458894E-05 1.767256E-07 0.000000E+00 12 1.093126E-06 0.000000E+00 7.737704E-09 1.144940E-07 2.195298E-05 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.156E+01 Weight 1.000E+00 Projection -3.510E-03 :INFO : Singular value 5.401E+00 Weight 1.000E+00 Projection -2.889E-04 :INFO : Singular value 3.790E+00 Weight 1.000E+00 Projection -1.109E-03 :INFO : Singular value 8.817E-01 Weight 1.000E+00 Projection 1.728E-03 :INFO : Singular value 2.858E-01 Weight 1.000E+00 Projection -1.215E-03 :INFO : Singular value 6.912E-02 Weight 9.999E-01 Projection -1.951E-03 :INFO : Singular value 2.778E-02 Weight 9.994E-01 Projection 4.781E-04 :INFO : Singular value 8.607E-03 Weight 9.941E-01 Projection -1.666E-03 :INFO : Singular value 2.806E-03 Weight 9.472E-01 Projection -4.082E-03 :INFO : Singular value 1.856E-04 Weight 7.281E-02 Projection 3.572E-05 :INFO : Singular value 2.191E-05 Weight 1.094E-03 Projection 1.774E-06 :INFO : Singular value 1.762E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 9.01/12 = 75.12 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.23E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 62.18 RED 0.99 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.598E-05 |PRATT|= 4.558E-03 ANGLE= 145.0 DEGREES :DIRQ : |MSR1|= 3.159E-05 |PRATT|= 8.177E-03 ANGLE= 166.5 DEGREES :DIRT : |MSR1|= 3.540E-05 |PRATT|= 9.362E-03 ANGLE= 159.7 DEGREES :MIX : MSE1 REGULARIZATION: 6.62E-04 GREED: 0.1979 Newton 1.00 0.004 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493493 DN = 0.524271 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612401 DN = 11.369835 TOT = 24.982236 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 2.10673376E-02 3.074E-09 3.343E-06 :PUP002: 0 -1 -1 1.81375275E-04 -3.719E-09 1.948E-06 :PUP003: 1 0 -1 1.81407631E-04 -3.079E-09 2.268E-06 :PUP004: 1 -1 0 1.79360623E-04 -4.133E-09 2.790E-06 :PUP005: 0 0 -2 -1.87416126E-03 2.601E-09 -7.049E-07 :PUP006: 0 -2 0 -1.87488822E-03 2.018E-09 -4.331E-07 :PUP007: 2 0 0 -1.87484413E-03 1.721E-09 6.329E-08 :PUP008: 1 -1 -2 -3.46196957E-03 4.708E-09 -1.396E-06 :PUP009: 1 -2 -1 -3.46257074E-03 4.328E-09 -1.215E-06 :PUP010: 2 -1 -1 -3.46254452E-03 4.714E-09 -1.186E-06 :PUP011: 0 -2 -2 -3.56165627E-04 2.345E-09 -6.440E-07 :PUP012: 2 0 -2 -3.56212402E-04 2.019E-09 -7.437E-07 :PDN001: 0 0 0 1.98502961E-02 2.509E-08 -5.857E-06 :PDN002: 0 -1 -1 -1.67851609E-03 4.248E-09 6.625E-08 :PDN003: 1 0 -1 -1.67830738E-03 1.557E-09 1.858E-06 :PDN004: 1 -1 0 -1.67835836E-03 9.653E-10 2.179E-06 :PDN005: 0 0 -2 -1.64306115E-03 -8.985E-09 2.531E-06 :PDN006: 0 -2 0 -1.64292277E-03 -8.726E-09 2.418E-06 :PDN007: 2 0 0 -1.64288550E-03 -1.022E-08 3.262E-06 :PDN008: 1 -1 -2 -1.50950344E-03 4.243E-09 -1.986E-06 :PDN009: 1 -2 -1 -1.50985340E-03 4.051E-09 -1.867E-06 :PDN010: 2 -1 -1 -1.50981882E-03 3.264E-09 -1.401E-06 :PDN011: 0 -2 -2 -7.15376633E-05 1.724E-09 -5.164E-07 :PDN012: 2 0 -2 -7.15241721E-05 2.252E-09 -7.394E-07 :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 --------- :ITE023: 23. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00315 *10**21 V / m**2 V20 TOT/SRF= -0.00273 -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 0.00158 0.00000 0.00000 0.00158 0.00000 0.00000 0.00000 0.00158 0.00000 0.00000 0.00158 0.00000 0.00000 0.00000 -0.00315 0.00000 0.00000 -0.00315 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 0.3491728E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711946E-03 :DEN : DENSITY INTEGRAL = -1069.42377200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889589 -3.3885078 -3.3885032 -0.0716203 0.3746917 :EIG00006: 0.3746944 0.3786739 0.4693925 0.4693980 2.2955894 :EIG00011: 2.2955903 2.3128511 2.7812031 2.7812049 2.8220118 :EIG00016: 2.9712207 2.9712225 3.3893555 3.3893560 3.4123065 :EIG00021: 4.1923987 5.1679566 5.1679567 5.1797676 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081871 -3.2076903 -3.2076822 -0.0437731 0.5143906 :EIG00006: 0.5143947 0.5188621 0.6454681 0.6454805 2.3072881 :EIG00011: 2.3072910 2.3228829 2.8192041 2.8192122 2.8881214 :EIG00016: 3.0178754 3.0178828 3.4286080 3.4286086 3.4527235 :EIG00021: 4.2308661 5.2221067 5.2221073 5.2351972 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390363 -3.4064725 -3.3508805 -3.2278464 -3.1956721 -3.1704716 -0.0716197 -0.0437725 0.3730226 0.3752514 0.3792650 0.4687161 0.4694315 0.5135028 0.5152952 0.5196915 0.6455619 0.6456747 ******************************************************** :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 -3.192735 -3.170302 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047100 0.337365 1.00000000 :BAN00009: 9 0.298438 0.385135 1.00000000 :BAN00010: 10 0.308457 0.437257 1.00000000 :BAN00011: 11 0.377656 0.543699 0.99983454 :BAN00012: 12 0.415249 0.546707 0.99915617 :BAN00013: 13 0.459282 0.566712 0.95293793 :BAN00014: 14 0.471457 0.703042 0.80495280 :BAN00015: 15 0.478417 0.706424 0.23107322 :BAN00016: 16 0.517792 0.724349 0.01204518 :BAN00017: 17 0.566327 1.219391 0.00000000 :BAN00018: 18 0.641569 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 0.00000000 :BAN00020: 20 1.112657 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.)= 0.5407880528 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000346 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106970 :SUM : SUM OF EIGENVALUES = -8.302568618 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192735 -3.170302 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047100 0.337365 1.00000000 :BAN00009: 9 0.298438 0.385135 1.00000000 :BAN00010: 10 0.308457 0.437257 1.00000000 :BAN00011: 11 0.377656 0.543699 0.99983454 :BAN00012: 12 0.415249 0.546707 0.99915617 :BAN00013: 13 0.459282 0.566712 0.95293793 :BAN00014: 14 0.471457 0.703042 0.80495280 :BAN00015: 15 0.478417 0.706424 0.23107322 :BAN00016: 16 0.517792 0.724349 0.01204518 :BAN00017: 17 0.566327 1.219391 0.00000000 :BAN00018: 18 0.641569 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 0.00000000 :BAN00020: 20 1.112657 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.)= 0.5407880528 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017334 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893031 :SUM : SUM OF EIGENVALUES = -8.511787287 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067956870 Ry :2S 001: 2S -59.055534267 Ry :2PP001: 2P* -50.845637023 Ry :2P 001: 2P -49.931421620 Ry :3S 001: 3S -5.867708257 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067586654 Ry :2S 001: 2S -58.963708135 Ry :2PP001: 2P* -50.776054316 Ry :2P 001: 2P -49.859995583 Ry :3S 001: 3S -5.681784806 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 7.211114 0.000000 15215.134746 15222.345860 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.343 0.000 -256.008 -302.352 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523445 TOT = 1.016345 :NTO001: CHARGE SPHERE 1 UP = 13.613460 DN = 11.368919 TOT = 24.982379 :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 = 13.612401 DN = 11.369835 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0012039 DN = 0.0008167 TOT = 0.0020206 :DIS : CHARGE DISTANCE ( 0.001204 for atom 1 spin 1) 0.004041 ****************************************************** * 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 1.497E-04 , 2.821E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.048E-01 , 9.143E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 11 3.00E-01 3.28E-01 2.75E-01 3.13E+00 6.96E-01 1.22E+00 4.48E-02 1.00E+00 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 1.00E+00 3.52E-01 3.31E-01 1.20E+00 1.67E-03 1.48E-05 6.48E-01 21 2.00E-01 1.01E+00 3.82E-01 1.90E-01 9.06E-01 1.05E-02 9.39E-05 6.18E-01 22 1.98E-01 9.92E-01 3.82E-01 1.23E-01 1.31E+00 1.12E-02 1.04E-04 6.18E-01 23 1.98E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.78E-03 3.54E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9151E+00 0.7752E+00 0.2706E+01 0.9432E+00 :INFO : Number of Memory Steps 12 Skipping 10 :INFO : SLambda= 1.0653971 Max 1.0653971 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.610551E+00 0.000000E+00 7.879574E+00 8.856361E+00 1.501987E+01 0.000000E+00 2 1.068338E+00 0.000000E+00 1.502355E+00 2.065202E+00 2.971065E+00 0.000000E+00 3 8.454582E-01 0.000000E+00 3.783377E-01 7.391242E-01 1.670751E+00 0.000000E+00 4 1.857479E-01 0.000000E+00 1.901845E-01 2.118058E-01 4.185279E-01 0.000000E+00 5 7.399650E-02 0.000000E+00 6.553106E-02 8.590394E-02 1.625696E-01 0.000000E+00 6 2.307935E-02 0.000000E+00 2.599693E-02 2.360408E-02 4.729865E-02 0.000000E+00 7 8.282815E-03 0.000000E+00 5.408546E-03 1.284258E-02 2.846639E-02 0.000000E+00 8 6.787348E-04 0.000000E+00 3.453703E-04 3.091046E-03 6.120382E-03 0.000000E+00 9 5.939463E-05 7.363943E-05 9.951744E-05 1.812196E-03 2.375537E-03 0.000000E+00 10 5.939463E-05 -7.363943E-05 2.489782E-06 2.351985E-04 3.452854E-04 0.000000E+00 11 5.901073E-08 0.000000E+00 3.535268E-07 1.719941E-05 1.189711E-07 0.000000E+00 12 3.602293E-06 0.000000E+00 1.559005E-08 1.520688E-07 2.842612E-05 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.628E+01 Weight 1.000E+00 Projection -3.179E-03 :INFO : Singular value 3.011E+00 Weight 1.000E+00 Projection 4.878E-04 :INFO : Singular value 1.661E+00 Weight 1.000E+00 Projection -1.808E-03 :INFO : Singular value 4.173E-01 Weight 1.000E+00 Projection -3.207E-04 :INFO : Singular value 1.652E-01 Weight 1.000E+00 Projection -1.607E-03 :INFO : Singular value 4.907E-02 Weight 9.997E-01 Projection -1.449E-03 :INFO : Singular value 2.673E-02 Weight 9.989E-01 Projection 1.493E-03 :INFO : Singular value 6.158E-03 Weight 9.797E-01 Projection -1.471E-03 :INFO : Singular value 2.217E-03 Weight 8.624E-01 Projection 4.124E-03 :INFO : Singular value 3.439E-04 Weight 1.310E-01 Projection -7.627E-05 :INFO : Singular value 2.879E-05 Weight 1.056E-03 Projection -1.142E-06 :INFO : Singular value 1.166E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 8.97/12 = 74.77 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 7.00E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 69.28 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 9.003E-05 |PRATT|= 5.094E-03 ANGLE= 19.0 DEGREES :DIRQ : |MSR1|= 1.772E-04 |PRATT|= 8.199E-03 ANGLE= 10.7 DEGREES :DIRT : |MSR1|= 1.988E-04 |PRATT|= 9.652E-03 ANGLE= 14.0 DEGREES :MIX : MSE1 REGULARIZATION: 8.86E-04 GREED: 0.1976 Newton 1.00 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493492 DN = 0.524268 TOT = 1.017760 :CTO001: CHARGE SPHERE 1 UP = 13.612428 DN = 11.369812 TOT = 24.982240 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03078 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24262 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21184 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10673560E-02 1.843E-08 3.339E-06 :PUP002: 0 -1 -1 1.81409634E-04 3.436E-08 1.952E-06 :PUP003: 1 0 -1 1.81441728E-04 3.410E-08 2.272E-06 :PUP004: 1 -1 0 1.79401473E-04 4.085E-08 2.795E-06 :PUP005: 0 0 -2 -1.87417273E-03 -1.147E-08 -7.074E-07 :PUP006: 0 -2 0 -1.87489583E-03 -7.608E-09 -4.350E-07 :PUP007: 2 0 0 -1.87484762E-03 -3.488E-09 6.208E-08 :PUP008: 1 -1 -2 -3.46198933E-03 -1.976E-08 -1.400E-06 :PUP009: 1 -2 -1 -3.46258799E-03 -1.724E-08 -1.220E-06 :PUP010: 2 -1 -1 -3.46256280E-03 -1.829E-08 -1.190E-06 :PUP011: 0 -2 -2 -3.56176696E-04 -1.107E-08 -6.460E-07 :PUP012: 2 0 -2 -3.56223499E-04 -1.110E-08 -7.456E-07 :PDN001: 0 0 0 1.98501770E-02 -1.191E-07 -5.885E-06 :PDN002: 0 -1 -1 -1.67852333E-03 -7.244E-09 6.541E-08 :PDN003: 1 0 -1 -1.67829708E-03 1.030E-08 1.861E-06 :PDN004: 1 -1 0 -1.67834494E-03 1.342E-08 2.182E-06 :PDN005: 0 0 -2 -1.64300883E-03 5.232E-08 2.537E-06 :PDN006: 0 -2 0 -1.64287216E-03 5.061E-08 2.425E-06 :PDN007: 2 0 0 -1.64282677E-03 5.873E-08 3.270E-06 :PDN008: 1 -1 -2 -1.50952899E-03 -2.554E-08 -1.990E-06 :PDN009: 1 -2 -1 -1.50987824E-03 -2.485E-08 -1.871E-06 :PDN010: 2 -1 -1 -1.50983938E-03 -2.057E-08 -1.405E-06 :PDN011: 0 -2 -2 -7.15480130E-05 -1.035E-08 -5.176E-07 :PDN012: 2 0 -2 -7.15371695E-05 -1.300E-08 -7.412E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693264 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|| 1.00 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 = -0.00298 *10**21 V / m**2 V20 TOT/SRF= -0.00258 -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 0.00149 0.00000 0.00000 0.00149 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 0.00000 0.00000 0.00000 -0.00298 0.00000 0.00000 -0.00298 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 0.3491678E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711790E-03 :DEN : DENSITY INTEGRAL = -1069.42379351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 120 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: -3.3889593 -3.3885079 -3.3885040 -0.0716217 0.3746907 :EIG00006: 0.3746931 0.3786727 0.4693930 0.4693978 2.2955880 :EIG00011: 2.2955888 2.3128496 2.7812020 2.7812035 2.8220105 :EIG00016: 2.9712196 2.9712210 3.3893541 3.3893545 3.4123050 :EIG00021: 4.1923972 5.1679550 5.1679551 5.1797661 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 128 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: -3.2081838 -3.2076868 -3.2076790 -0.0437733 0.5143937 :EIG00006: 0.5143976 0.5188651 0.6454703 0.6454823 2.3072877 :EIG00011: 2.3072906 2.3228825 2.8192039 2.8192119 2.8881218 :EIG00016: 3.0178756 3.0178828 3.4286087 3.4286093 3.4527241 :EIG00021: 4.2308662 5.2221070 5.2221076 5.2351975 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390363 -3.4064731 -3.3508806 -3.2278433 -3.1956692 -3.1704681 -0.0716211 -0.0437727 0.3730213 0.3752505 0.3792638 0.4687159 0.4694321 0.5135058 0.5152983 0.5196945 0.6455638 0.6456768 ******************************************************** :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 -3.192732 -3.170298 1.00000000 :BAN00007: 7 -0.074926 0.309354 1.00000000 :BAN00008: 8 -0.047101 0.337363 1.00000000 :BAN00009: 9 0.298437 0.385134 1.00000000 :BAN00010: 10 0.308456 0.437259 1.00000000 :BAN00011: 11 0.377654 0.543698 0.99983464 :BAN00012: 12 0.415248 0.546707 0.99915643 :BAN00013: 13 0.459284 0.566711 0.95294103 :BAN00014: 14 0.471457 0.703045 0.80495312 :BAN00015: 15 0.478419 0.706428 0.23107468 :BAN00016: 16 0.517795 0.724353 0.01204262 :BAN00017: 17 0.566328 1.219390 0.00000000 :BAN00018: 18 0.641571 1.233211 0.00000000 :BAN00019: 19 1.058513 1.498959 0.00000000 :BAN00020: 20 1.112658 1.499848 0.00000000 :BAN00021: 21 1.200807 1.499463 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.)= 0.5407880623 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000424 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106980 :SUM : SUM OF EIGENVALUES = -8.302568111 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192732 -3.170298 1.00000000 :BAN00007: 7 -0.074926 0.309354 1.00000000 :BAN00008: 8 -0.047101 0.337363 1.00000000 :BAN00009: 9 0.298437 0.385134 1.00000000 :BAN00010: 10 0.308456 0.437259 1.00000000 :BAN00011: 11 0.377654 0.543698 0.99983464 :BAN00012: 12 0.415248 0.546707 0.99915643 :BAN00013: 13 0.459284 0.566711 0.95294103 :BAN00014: 14 0.471457 0.703045 0.80495312 :BAN00015: 15 0.478419 0.706428 0.23107468 :BAN00016: 16 0.517795 0.724353 0.01204262 :BAN00017: 17 0.566328 1.219390 0.00000000 :BAN00018: 18 0.641571 1.233211 0.00000000 :BAN00019: 19 1.058513 1.498959 0.00000000 :BAN00020: 20 1.112658 1.499848 0.00000000 :BAN00021: 21 1.200807 1.499463 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.)= 0.5407880623 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017284 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893024 :SUM : SUM OF EIGENVALUES = -8.511777011 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39538 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067957370 Ry :2S 001: 2S -59.055533780 Ry :2PP001: 2P* -50.845636555 Ry :2P 001: 2P -49.931421151 Ry :3S 001: 3S -5.867708648 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067587107 Ry :2S 001: 2S -58.963705765 Ry :2PP001: 2P* -50.776052409 Ry :2P 001: 2P -49.859993637 Ry :3S 001: 3S -5.681781335 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 7.211121 0.000000 15215.134758 15222.345880 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.344 0.000 -256.014 -302.358 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523446 TOT = 1.016347 :NTO001: CHARGE SPHERE 1 UP = 13.613470 DN = 11.368910 TOT = 24.982380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493492 DN = 0.524268 TOT = 1.017760 :OTO001: CHARGE SPHERE 1 UP = 13.612428 DN = 11.369812 TOT = 24.982240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011837 DN = 0.0008026 TOT = 0.0019864 :DIS : CHARGE DISTANCE ( 0.001184 for atom 1 spin 1) 0.003973 ****************************************************** * 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 1.474E-04 , 2.778E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.018E-01 , 9.006E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 12 3.00E-01 3.10E-01 4.21E-01 3.66E+00 4.40E-01 7.27E-01 9.01E-03 1.00E+00 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 1.00E+00 3.52E-01 3.31E-01 1.20E+00 1.67E-03 1.48E-05 6.48E-01 21 2.00E-01 1.01E+00 3.82E-01 1.90E-01 9.06E-01 1.05E-02 9.39E-05 6.18E-01 22 1.98E-01 9.92E-01 3.82E-01 1.23E-01 1.31E+00 1.12E-02 1.04E-04 6.18E-01 23 1.98E-01 1.00E+00 3.82E-01 7.00E-02 1.07E+00 3.78E-03 3.54E-05 6.18E-01 24 1.98E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.06E-02 1.99E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1012E+01 0.9022E+00 0.3162E+01 0.1027E+01 :INFO : Number of Memory Steps 12 Skipping 11 :INFO : SLambda= 0.2008288 Max 1.0036613 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.367572E+00 0.000000E+00 1.122798E+01 1.064222E+01 1.231963E+01 0.000000E+00 2 7.201617E-01 0.000000E+00 7.610891E-01 8.949830E-01 1.022470E+00 0.000000E+00 3 2.422091E-01 0.000000E+00 2.196991E-01 3.404174E-01 4.037649E-01 0.000000E+00 4 6.937481E-02 0.000000E+00 6.572330E-02 9.749100E-02 1.138369E-01 0.000000E+00 5 2.194973E-02 0.000000E+00 1.439212E-02 1.872927E-02 2.603629E-02 0.000000E+00 6 1.839575E-03 0.000000E+00 2.164205E-03 3.102063E-03 3.204401E-03 0.000000E+00 7 1.375020E-03 0.000000E+00 9.790376E-04 1.782422E-03 2.031944E-03 0.000000E+00 8 3.647188E-05 7.014948E-05 1.560651E-04 1.101300E-03 1.580344E-03 0.000000E+00 9 3.647188E-05 -7.014948E-05 1.338596E-05 1.548544E-04 1.628653E-04 0.000000E+00 10 4.191189E-07 2.069788E-06 6.299913E-07 1.534381E-05 6.617434E-06 0.000000E+00 11 4.191189E-07 -2.069788E-06 4.822223E-08 1.775050E-06 7.668987E-07 9.997001E-11 12 2.998250E-08 0.000000E+00 5.112070E-09 1.412918E-07 7.668987E-07 -9.997001E-11 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.239E+01 Weight 1.000E+00 Projection -2.938E-03 :INFO : Singular value 1.021E+00 Weight 1.000E+00 Projection 8.697E-04 :INFO : Singular value 4.038E-01 Weight 1.000E+00 Projection -2.404E-03 :INFO : Singular value 1.140E-01 Weight 9.999E-01 Projection -1.504E-03 :INFO : Singular value 2.625E-02 Weight 9.984E-01 Projection 1.901E-04 :INFO : Singular value 3.269E-03 Weight 9.042E-01 Projection 3.682E-03 :INFO : Singular value 2.031E-03 Weight 7.847E-01 Projection -1.437E-03 :INFO : Singular value 1.539E-03 Weight 6.764E-01 Projection -2.185E-03 :INFO : Singular value 1.625E-04 Weight 2.277E-02 Projection 2.067E-05 :INFO : Singular value 7.928E-06 Weight 5.550E-05 Projection 9.141E-08 :INFO : Singular value 1.304E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.747E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 7.39/12 = 61.55 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 8.60E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 76.22 RED 0.98 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 3.154E-04 |PRATT|= 5.519E-03 ANGLE= 17.5 DEGREES :DIRQ : |MSR1|= 5.621E-04 |PRATT|= 8.076E-03 ANGLE= 9.5 DEGREES :DIRT : |MSR1|= 6.445E-04 |PRATT|= 9.782E-03 ANGLE= 13.2 DEGREES :MIX : MSD1 REGULARIZATION: 1.06E-03 GREED: 0.1989 Newton 1.00 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493491 DN = 0.524259 TOT = 1.017750 :CTO001: CHARGE SPHERE 1 UP = 13.612511 DN = 11.369739 TOT = 24.982250 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24277 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21200 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674263E-02 7.029E-08 3.300E-06 :PUP002: 0 -1 -1 1.81525337E-04 1.157E-07 1.920E-06 :PUP003: 1 0 -1 1.81550421E-04 1.087E-07 2.234E-06 :PUP004: 1 -1 0 1.79533285E-04 1.318E-07 2.750E-06 :PUP005: 0 0 -2 -1.87420225E-03 -2.953E-08 -6.948E-07 :PUP006: 0 -2 0 -1.87491235E-03 -1.653E-08 -4.262E-07 :PUP007: 2 0 0 -1.87485193E-03 -4.312E-09 6.406E-08 :PUP008: 1 -1 -2 -3.46204874E-03 -5.942E-08 -1.377E-06 :PUP009: 1 -2 -1 -3.46263895E-03 -5.097E-08 -1.199E-06 :PUP010: 2 -1 -1 -3.46261897E-03 -5.616E-08 -1.170E-06 :PUP011: 0 -2 -2 -3.56215345E-04 -3.865E-08 -6.367E-07 :PUP012: 2 0 -2 -3.56260302E-04 -3.680E-08 -7.348E-07 :PDN001: 0 0 0 1.98498081E-02 -3.689E-07 -5.787E-06 :PDN002: 0 -1 -1 -1.67854391E-03 -2.057E-08 6.048E-08 :PDN003: 1 0 -1 -1.67825718E-03 3.991E-08 1.831E-06 :PDN004: 1 -1 0 -1.67829248E-03 5.246E-08 2.149E-06 :PDN005: 0 0 -2 -1.64283402E-03 1.748E-07 2.503E-06 :PDN006: 0 -2 0 -1.64270292E-03 1.692E-07 2.392E-06 :PDN007: 2 0 0 -1.64262622E-03 2.005E-07 3.226E-06 :PDN008: 1 -1 -2 -1.50961545E-03 -8.646E-08 -1.962E-06 :PDN009: 1 -2 -1 -1.50996046E-03 -8.222E-08 -1.843E-06 :PDN010: 2 -1 -1 -1.50990431E-03 -6.492E-08 -1.382E-06 :PDN011: 0 -2 -2 -7.15812688E-05 -3.326E-08 -5.104E-07 :PDN012: 2 0 -2 -7.15801897E-05 -4.302E-08 -7.304E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693118 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|| 1.00 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 = -0.00246 *10**21 V / m**2 V20 TOT/SRF= -0.00213 -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 0.00123 0.00000 0.00000 0.00123 0.00000 0.00000 0.00000 0.00123 0.00000 0.00000 0.00123 0.00000 0.00000 0.00000 -0.00246 0.00000 0.00000 -0.00246 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 0.3491481E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711254E-03 :DEN : DENSITY INTEGRAL = -1069.42386495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERX:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :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: -3.3889606 -3.3885082 -3.3885064 -0.0716262 0.3746877 :EIG00006: 0.3746888 0.3786691 0.4693950 0.4693971 2.2955833 :EIG00011: 2.2955839 2.3128447 2.7811986 2.7811991 2.8220064 :EIG00016: 2.9712162 2.9712166 3.3893494 3.3893497 3.4123003 :EIG00021: 4.1923926 5.1679500 5.1679501 5.1797611 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081737 -3.2076762 -3.2076695 -0.0437737 0.5144032 :EIG00006: 0.5144066 0.5188744 0.6454768 0.6454874 2.3072866 :EIG00011: 2.3072893 2.3228812 2.8192033 2.8192108 2.8881229 :EIG00016: 3.0178759 3.0178826 3.4286109 3.4286114 3.4527261 :EIG00021: 4.2308666 5.2221078 5.2221084 5.2351984 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390361 -3.4064751 -3.3508808 -3.2278342 -3.1956606 -3.1704575 -0.0716256 -0.0437732 0.3730173 0.3752476 0.3792599 0.4687154 0.4694340 0.5135148 0.5153077 0.5197036 0.6455692 0.6456830 ******************************************************** :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 -0.074931 0.309349 1.00000000 :BAN00008: 8 -0.047101 0.337359 1.00000000 :BAN00009: 9 0.298433 0.385132 1.00000000 :BAN00010: 10 0.308452 0.437267 1.00000000 :BAN00011: 11 0.377650 0.543694 0.99983489 :BAN00012: 12 0.415248 0.546705 0.99915702 :BAN00013: 13 0.459291 0.566708 0.95294722 :BAN00014: 14 0.471457 0.703056 0.80494935 :BAN00015: 15 0.478425 0.706440 0.23107733 :BAN00016: 16 0.517804 0.724364 0.01203418 :BAN00017: 17 0.566333 1.219385 0.00000000 :BAN00018: 18 0.641577 1.233207 0.00000000 :BAN00019: 19 1.058510 1.498955 0.00000000 :BAN00020: 20 1.112662 1.499843 0.00000000 :BAN00021: 21 1.200803 1.499465 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.)= 0.5407873518 :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 3.1878 4.2001 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000694 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107001 :SUM : SUM OF EIGENVALUES = -8.302570903 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. 2.72845 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192722 -3.170288 1.00000000 :BAN00007: 7 -0.074931 0.309349 1.00000000 :BAN00008: 8 -0.047101 0.337359 1.00000000 :BAN00009: 9 0.298433 0.385132 1.00000000 :BAN00010: 10 0.308452 0.437267 1.00000000 :BAN00011: 11 0.377650 0.543694 0.99983489 :BAN00012: 12 0.415248 0.546705 0.99915702 :BAN00013: 13 0.459291 0.566708 0.95294722 :BAN00014: 14 0.471457 0.703056 0.80494935 :BAN00015: 15 0.478425 0.706440 0.23107733 :BAN00016: 16 0.517804 0.724364 0.01203418 :BAN00017: 17 0.566333 1.219385 0.00000000 :BAN00018: 18 0.641577 1.233207 0.00000000 :BAN00019: 19 1.058510 1.498955 0.00000000 :BAN00020: 20 1.112662 1.499843 0.00000000 :BAN00021: 21 1.200803 1.499465 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.)= 0.5407873518 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9253 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017145 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892996 :SUM : SUM OF EIGENVALUES = -8.511747263 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39541 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067959115 Ry :2S 001: 2S -59.055531411 Ry :2PP001: 2P* -50.845634340 Ry :2P 001: 2P -49.931418923 Ry :3S 001: 3S -5.867709780 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067588736 Ry :2S 001: 2S -58.963697693 Ry :2PP001: 2P* -50.776045840 Ry :2P 001: 2P -49.859986944 Ry :3S 001: 3S -5.681770759 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 7.211143 0.000000 15215.134798 15222.345941 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.348 0.000 -256.030 -302.378 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492903 DN = 0.523450 TOT = 1.016353 :NTO001: CHARGE SPHERE 1 UP = 13.613491 DN = 11.368879 TOT = 24.982371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493491 DN = 0.524259 TOT = 1.017750 :OTO001: CHARGE SPHERE 1 UP = 13.612511 DN = 11.369739 TOT = 24.982250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011115 DN = 0.0007629 TOT = 0.0018744 :DIS : CHARGE DISTANCE ( 0.001111 for atom 1 spin 1) 0.003749 ****************************************************** * 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 1.391E-04 , 2.622E-02 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.916E-01 , 8.553E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 13 3.00E-01 2.37E-01 3.07E-01 7.67E+00 7.26E-01 1.18E+00 4.63E-03 1.00E+00 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 1.00E+00 3.52E-01 3.31E-01 1.20E+00 1.67E-03 1.48E-05 6.48E-01 21 2.00E-01 1.01E+00 3.82E-01 1.90E-01 9.06E-01 1.05E-02 9.39E-05 6.18E-01 22 1.98E-01 9.92E-01 3.82E-01 1.23E-01 1.31E+00 1.12E-02 1.04E-04 6.18E-01 23 1.98E-01 1.00E+00 3.82E-01 7.00E-02 1.07E+00 3.78E-03 3.54E-05 6.18E-01 24 1.98E-01 9.85E-01 3.82E-01 8.60E-02 2.01E-01 2.06E-02 1.99E-04 6.18E-01 25 1.99E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 6.59E-02 6.45E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9485E+00 0.8558E+00 0.3023E+01 0.9619E+00 :INFO : Number of Memory Steps 12 Skipping 12 :INFO : SLambda= 0.0117933 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.561881E+00 0.000000E+00 1.069647E+01 1.156107E+01 1.166363E+01 0.000000E+00 2 1.062809E-02 1.575948E-02 9.466662E-02 3.902829E-01 3.883128E-01 0.000000E+00 3 1.062809E-02 -1.575948E-02 3.229641E-03 4.535140E-02 4.598031E-02 0.000000E+00 4 9.425281E-04 6.799158E-04 1.922738E-03 2.160961E-03 2.176870E-03 0.000000E+00 5 9.425281E-04 -6.799158E-04 4.458235E-04 8.613951E-04 8.730902E-04 0.000000E+00 6 1.124806E-04 0.000000E+00 1.080949E-04 1.018665E-04 1.027991E-04 0.000000E+00 7 3.927451E-05 0.000000E+00 3.852615E-05 7.842128E-05 7.927076E-05 0.000000E+00 8 1.930002E-05 1.106592E-05 4.902429E-06 5.258315E-05 5.244515E-05 0.000000E+00 9 1.930002E-05 -1.106592E-05 2.357763E-06 3.905715E-05 4.101999E-05 0.000000E+00 10 5.759222E-07 0.000000E+00 2.073974E-07 9.605651E-07 1.445870E-08 0.000000E+00 11 1.149275E-08 0.000000E+00 6.862825E-09 7.945729E-07 8.810312E-07 9.996389E-11 12 1.528609E-08 0.000000E+00 1.536558E-09 1.448019E-08 8.810312E-07 -9.996389E-11 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.166E+01 Weight 1.000E+00 Projection -2.693E-03 :INFO : Singular value 3.883E-01 Weight 1.000E+00 Projection -4.543E-03 :INFO : Singular value 4.598E-02 Weight 9.994E-01 Projection -3.813E-03 :INFO : Singular value 2.177E-03 Weight 7.800E-01 Projection 1.583E-03 :INFO : Singular value 8.732E-04 Weight 3.633E-01 Projection 8.347E-04 :INFO : Singular value 1.028E-04 Weight 7.849E-03 Projection 1.283E-05 :INFO : Singular value 7.928E-05 Weight 4.681E-03 Projection -3.047E-06 :INFO : Singular value 5.255E-05 Weight 2.062E-03 Projection 9.713E-07 :INFO : Singular value 4.093E-05 Weight 1.252E-03 Projection -2.270E-07 :INFO : Singular value 9.380E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.272E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.446E-08 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.16/12 = 34.65 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.09E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 84.98 RED 0.95 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.781E-04 |PRATT|= 5.808E-03 ANGLE= 156.5 DEGREES :DIRQ : |MSR1|= 2.476E-04 |PRATT|= 7.670E-03 ANGLE= 170.1 DEGREES :DIRT : |MSR1|= 3.050E-04 |PRATT|= 9.621E-03 ANGLE= 163.9 DEGREES :MIX : MSD1 REGULARIZATION: 1.16E-03 GREED: 0.2000 Newton 1.00 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493492 DN = 0.524264 TOT = 1.017756 :CTO001: CHARGE SPHERE 1 UP = 13.612474 DN = 11.369770 TOT = 24.982244 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24270 :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 2.10674016E-02 -2.473E-08 3.381E-06 :PUP002: 0 -1 -1 1.81484224E-04 -4.111E-08 1.811E-06 :PUP003: 1 0 -1 1.81512107E-04 -3.831E-08 2.113E-06 :PUP004: 1 -1 0 1.79484176E-04 -4.911E-08 2.605E-06 :PUP005: 0 0 -2 -1.87418451E-03 1.774E-08 -6.787E-07 :PUP006: 0 -2 0 -1.87490059E-03 1.176E-08 -4.229E-07 :PUP007: 2 0 0 -1.87484554E-03 6.385E-09 4.593E-08 :PUP008: 1 -1 -2 -3.46201888E-03 2.986E-08 -1.341E-06 :PUP009: 1 -2 -1 -3.46261301E-03 2.594E-08 -1.171E-06 :PUP010: 2 -1 -1 -3.46259072E-03 2.825E-08 -1.143E-06 :PUP011: 0 -2 -2 -3.56198365E-04 1.698E-08 -6.062E-07 :PUP012: 2 0 -2 -3.56244014E-04 1.629E-08 -7.011E-07 :PDN001: 0 0 0 1.98500107E-02 2.026E-07 -5.285E-06 :PDN002: 0 -1 -1 -1.67854032E-03 3.588E-09 2.894E-08 :PDN003: 1 0 -1 -1.67827633E-03 -1.915E-08 1.717E-06 :PDN004: 1 -1 0 -1.67831735E-03 -2.486E-08 2.021E-06 :PDN005: 0 0 -2 -1.64290996E-03 -7.593E-08 2.368E-06 :PDN006: 0 -2 0 -1.64277625E-03 -7.333E-08 2.262E-06 :PDN007: 2 0 0 -1.64271024E-03 -8.401E-08 3.057E-06 :PDN008: 1 -1 -2 -1.50957371E-03 4.174E-08 -1.883E-06 :PDN009: 1 -2 -1 -1.50992049E-03 3.997E-08 -1.768E-06 :PDN010: 2 -1 -1 -1.50987119E-03 3.312E-08 -1.327E-06 :PDN011: 0 -2 -2 -7.15652907E-05 1.598E-08 -4.879E-07 :PDN012: 2 0 -2 -7.15616834E-05 1.851E-08 -6.957E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693252 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|| 1.00 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 = -0.00263 *10**21 V / m**2 V20 TOT/SRF= -0.00228 -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 0.00132 0.00000 0.00000 0.00132 0.00000 0.00000 0.00000 0.00132 0.00000 0.00000 0.00132 0.00000 0.00000 0.00000 -0.00263 0.00000 0.00000 -0.00263 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 0.3491553E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711472E-03 :DEN : DENSITY INTEGRAL = -1069.42383212 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889602 -3.3885081 -3.3885055 -0.0716238 0.3746891 :EIG00006: 0.3746907 0.3786707 0.4693942 0.4693973 2.2955859 :EIG00011: 2.2955865 2.3128474 2.7812005 2.7812014 2.8220086 :EIG00016: 2.9712181 2.9712190 3.3893519 3.3893522 3.4123028 :EIG00021: 4.1923951 5.1679527 5.1679527 5.1797637 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 174 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)= 0.3408 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: -3.2081781 -3.2076808 -3.2076737 -0.0437733 0.5143991 :EIG00006: 0.5144028 0.5188704 0.6454741 0.6454852 2.3072873 :EIG00011: 2.3072901 2.3228820 2.8192039 2.8192115 2.8881226 :EIG00016: 3.0178760 3.0178829 3.4286101 3.4286107 3.4527255 :EIG00021: 4.2308667 5.2221077 5.2221083 5.2351983 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390362 -3.4064745 -3.3508808 -3.2278381 -3.1956644 -3.1704621 -0.0716232 -0.0437727 0.3730191 0.3752489 0.3792616 0.4687155 0.4694332 0.5135110 0.5153037 0.5196997 0.6455669 0.6456804 ******************************************************** :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 -3.192726 -3.170292 1.00000000 :BAN00007: 7 -0.074929 0.309351 1.00000000 :BAN00008: 8 -0.047101 0.337361 1.00000000 :BAN00009: 9 0.298435 0.385133 1.00000000 :BAN00010: 10 0.308454 0.437264 1.00000000 :BAN00011: 11 0.377652 0.543696 0.99983483 :BAN00012: 12 0.415248 0.546706 0.99915688 :BAN00013: 13 0.459288 0.566709 0.95294658 :BAN00014: 14 0.471457 0.703051 0.80495377 :BAN00015: 15 0.478422 0.706435 0.23107715 :BAN00016: 16 0.517800 0.724359 0.01203819 :BAN00017: 17 0.566331 1.219387 0.00000000 :BAN00018: 18 0.641575 1.233209 0.00000000 :BAN00019: 19 1.058512 1.498957 0.00000000 :BAN00020: 20 1.112661 1.499845 0.00000000 :BAN00021: 21 1.200805 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.)= 0.5407881079 :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 3.1878 4.2001 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000594 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106998 :SUM : SUM OF EIGENVALUES = -8.302566848 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. 2.72845 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192726 -3.170292 1.00000000 :BAN00007: 7 -0.074929 0.309351 1.00000000 :BAN00008: 8 -0.047101 0.337361 1.00000000 :BAN00009: 9 0.298435 0.385133 1.00000000 :BAN00010: 10 0.308454 0.437264 1.00000000 :BAN00011: 11 0.377652 0.543696 0.99983483 :BAN00012: 12 0.415248 0.546706 0.99915688 :BAN00013: 13 0.459288 0.566709 0.95294658 :BAN00014: 14 0.471457 0.703051 0.80495377 :BAN00015: 15 0.478422 0.706435 0.23107715 :BAN00016: 16 0.517800 0.724359 0.01203819 :BAN00017: 17 0.566331 1.219387 0.00000000 :BAN00018: 18 0.641575 1.233209 0.00000000 :BAN00019: 19 1.058512 1.498957 0.00000000 :BAN00020: 20 1.112661 1.499845 0.00000000 :BAN00021: 21 1.200805 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.)= 0.5407881079 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017194 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893008 :SUM : SUM OF EIGENVALUES = -8.511759196 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39540 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067959219 Ry :2S 001: 2S -59.055532443 Ry :2PP001: 2P* -50.845635384 Ry :2P 001: 2P -49.931419966 Ry :3S 001: 3S -5.867709411 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067588919 Ry :2S 001: 2S -58.963701148 Ry :2PP001: 2P* -50.776048746 Ry :2P 001: 2P -49.859989895 Ry :3S 001: 3S -5.681775368 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 7.211133 0.000000 15215.134794 15222.345927 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.347 0.000 -256.023 -302.369 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492902 DN = 0.523449 TOT = 1.016350 :NTO001: CHARGE SPHERE 1 UP = 13.613487 DN = 11.368894 TOT = 24.982381 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493492 DN = 0.524264 TOT = 1.017756 :OTO001: CHARGE SPHERE 1 UP = 13.612474 DN = 11.369770 TOT = 24.982244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011486 DN = 0.0007781 TOT = 0.0019267 :DIS : CHARGE DISTANCE ( 0.001149 for atom 1 spin 1) 0.003853 ****************************************************** * 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 , 2.710E-02 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.963E-01 , 8.761E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 14 3.00E-01 5.63E-01 8.60E-01 6.56E+00 8.54E-01 8.54E-01 8.36E-04 1.00E+00 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 1.00E+00 3.52E-01 3.31E-01 1.20E+00 1.67E-03 1.48E-05 6.48E-01 21 2.00E-01 1.01E+00 3.82E-01 1.90E-01 9.06E-01 1.05E-02 9.39E-05 6.18E-01 22 1.98E-01 9.92E-01 3.82E-01 1.23E-01 1.31E+00 1.12E-02 1.04E-04 6.18E-01 23 1.98E-01 1.00E+00 3.82E-01 7.00E-02 1.07E+00 3.78E-03 3.54E-05 6.18E-01 24 1.98E-01 9.85E-01 3.82E-01 8.60E-02 2.01E-01 2.06E-02 1.99E-04 6.18E-01 25 1.99E-01 9.48E-01 3.82E-01 2.09E-01 1.18E-02 6.59E-02 6.45E-04 6.18E-01 26 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.17E-02 3.05E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1113E+01 0.9628E+00 0.7349E+01 0.1137E+01 :INFO : Number of Memory Steps 12 Skipping 13 :INFO : SLambda= 0.2000924 Max 0.9077131 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.084052E+01 0.000000E+00 1.479772E+01 1.143866E+01 1.360520E+01 0.000000E+00 2 7.924519E-02 0.000000E+00 2.917135E-02 5.280868E-01 5.429687E-01 0.000000E+00 3 1.043776E-02 0.000000E+00 1.979911E-02 1.460244E-02 1.831386E-02 0.000000E+00 4 5.081937E-03 6.428857E-04 4.527344E-03 1.007456E-02 1.251498E-02 0.000000E+00 5 5.081937E-03 -6.428857E-04 2.336340E-03 7.725324E-03 9.115404E-03 0.000000E+00 6 2.863578E-04 0.000000E+00 2.963909E-04 3.962311E-04 4.446895E-04 0.000000E+00 7 1.487987E-04 0.000000E+00 1.274426E-04 2.689776E-04 2.665337E-04 8.738876E-11 8 4.084891E-05 0.000000E+00 2.214221E-05 9.905754E-05 2.665337E-04 -8.738876E-11 9 3.146815E-05 0.000000E+00 2.511043E-06 8.118950E-05 9.290255E-05 0.000000E+00 10 2.122748E-06 0.000000E+00 6.886541E-07 3.304619E-06 3.330213E-06 0.000000E+00 11 6.181536E-09 6.245655E-09 7.805820E-09 7.840072E-07 3.016882E-08 0.000000E+00 12 6.181536E-09 -6.245655E-09 2.266408E-09 3.061194E-08 9.423290E-07 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.367E+01 Weight 1.000E+00 Projection -3.028E-03 :INFO : Singular value 5.432E-01 Weight 1.000E+00 Projection -8.683E-04 :INFO : Singular value 1.845E-02 Weight 9.962E-01 Projection 2.245E-03 :INFO : Singular value 1.257E-02 Weight 9.918E-01 Projection -4.541E-03 :INFO : Singular value 8.995E-03 Weight 9.841E-01 Projection 3.668E-03 :INFO : Singular value 4.550E-04 Weight 1.366E-01 Projection 7.915E-05 :INFO : Singular value 3.188E-04 Weight 7.207E-02 Projection -1.213E-04 :INFO : Singular value 2.251E-04 Weight 3.728E-02 Projection -4.121E-05 :INFO : Singular value 9.054E-05 Weight 6.226E-03 Projection -5.682E-06 :INFO : Singular value 3.464E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 8.989E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.008E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.22/12 = 43.54 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.78E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 94.21 RED 1.03 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 4.504E-04 |PRATT|= 6.655E-03 ANGLE= 9.3 DEGREES :DIRQ : |MSR1|= 6.554E-04 |PRATT|= 7.857E-03 ANGLE= 8.5 DEGREES :DIRT : |MSR1|= 7.952E-04 |PRATT|= 1.030E-02 ANGLE= 10.5 DEGREES :MIX : MSD1 REGULARIZATION: 1.14E-03 GREED: 0.2000 Newton 1.00 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493493 DN = 0.524255 TOT = 1.017747 :CTO001: CHARGE SPHERE 1 UP = 13.612568 DN = 11.369685 TOT = 24.982253 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03076 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24288 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21212 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10675767E-02 1.751E-07 3.206E-06 :PUP002: 0 -1 -1 1.81616625E-04 1.324E-07 1.855E-06 :PUP003: 1 0 -1 1.81638623E-04 1.265E-07 2.162E-06 :PUP004: 1 -1 0 1.79639838E-04 1.557E-07 2.665E-06 :PUP005: 0 0 -2 -1.87422567E-03 -4.116E-08 -6.803E-07 :PUP006: 0 -2 0 -1.87492546E-03 -2.486E-08 -4.186E-07 :PUP007: 2 0 0 -1.87485368E-03 -8.137E-09 5.900E-08 :PUP008: 1 -1 -2 -3.46209233E-03 -7.345E-08 -1.341E-06 :PUP009: 1 -2 -1 -3.46267585E-03 -6.284E-08 -1.168E-06 :PUP010: 2 -1 -1 -3.46265887E-03 -6.815E-08 -1.139E-06 :PUP011: 0 -2 -2 -3.56241976E-04 -4.361E-08 -6.188E-07 :PUP012: 2 0 -2 -3.56287260E-04 -4.325E-08 -7.147E-07 :PDN001: 0 0 0 1.98496190E-02 -3.917E-07 -5.667E-06 :PDN002: 0 -1 -1 -1.67856349E-03 -2.317E-08 6.016E-08 :PDN003: 1 0 -1 -1.67822848E-03 4.785E-08 1.779E-06 :PDN004: 1 -1 0 -1.67825361E-03 6.374E-08 2.089E-06 :PDN005: 0 0 -2 -1.64270417E-03 2.058E-07 2.435E-06 :PDN006: 0 -2 0 -1.64257747E-03 1.988E-07 2.327E-06 :PDN007: 2 0 0 -1.64247649E-03 2.338E-07 3.136E-06 :PDN008: 1 -1 -2 -1.50968316E-03 -1.095E-07 -1.912E-06 :PDN009: 1 -2 -1 -1.51002447E-03 -1.040E-07 -1.796E-06 :PDN010: 2 -1 -1 -1.50995431E-03 -8.312E-08 -1.347E-06 :PDN011: 0 -2 -2 -7.16064932E-05 -4.120E-08 -4.986E-07 :PDN012: 2 0 -2 -7.16123847E-05 -5.070E-08 -7.098E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14692852 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|| 1.00 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 = -0.00205 *10**21 V / m**2 V20 TOT/SRF= -0.00177 -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 0.00102 0.00000 0.00000 0.00102 0.00000 0.00000 0.00000 0.00102 0.00000 0.00000 0.00102 0.00000 0.00000 0.00000 -0.00205 0.00000 0.00000 -0.00205 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 0.3491317E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2710836E-03 :DEN : DENSITY INTEGRAL = -1069.42398084 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERX:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :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 1 120 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: -3.3889613 -3.3885080 -3.3885079 -0.0716282 0.3746859 :EIG00006: 0.3746859 0.3786668 0.4693967 0.4693968 2.2955813 :EIG00011: 2.2955818 2.3128426 2.7811971 2.7811975 2.8220046 :EIG00016: 2.9712147 2.9712151 3.3893472 3.3893474 3.4122982 :EIG00021: 4.1923905 5.1679476 5.1679477 5.1797587 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 170 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: -3.2081666 -3.2076688 -3.2076629 -0.0437724 0.5144101 :EIG00006: 0.5144132 0.5188812 0.6454816 0.6454910 2.3072876 :EIG00011: 2.3072902 2.3228821 2.8192046 2.8192116 2.8881253 :EIG00016: 3.0178778 3.0178841 3.4286139 3.4286144 3.4527290 :EIG00021: 4.2308685 5.2221101 5.2221107 5.2352007 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390356 -3.4064765 -3.3508807 -3.2278276 -3.1956547 -3.1704501 -0.0716276 -0.0437718 0.3730147 0.3752457 0.3792573 0.4687152 0.4694358 0.5135215 0.5153146 0.5197103 0.6455731 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 -3.192714 -3.170280 1.00000000 :BAN00007: 7 -0.074933 0.309347 1.00000000 :BAN00008: 8 -0.047100 0.337357 1.00000000 :BAN00009: 9 0.298431 0.385131 1.00000000 :BAN00010: 10 0.308450 0.437272 1.00000000 :BAN00011: 11 0.377647 0.543691 0.99983510 :BAN00012: 12 0.415248 0.546704 0.99915750 :BAN00013: 13 0.459296 0.566706 0.95295247 :BAN00014: 14 0.471457 0.703063 0.80494722 :BAN00015: 15 0.478430 0.706448 0.23107938 :BAN00016: 16 0.517811 0.724372 0.01202834 :BAN00017: 17 0.566337 1.219383 0.00000000 :BAN00018: 18 0.641582 1.233205 0.00000000 :BAN00019: 19 1.058508 1.498954 0.00000000 :BAN00020: 20 1.112666 1.499841 0.00000000 :BAN00021: 21 1.200801 1.499468 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.)= 0.5407872131 :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 3.1878 4.2001 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 1.6230 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000906 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107023 :SUM : SUM OF EIGENVALUES = -8.302568851 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. 2.72846 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192714 -3.170280 1.00000000 :BAN00007: 7 -0.074933 0.309347 1.00000000 :BAN00008: 8 -0.047100 0.337357 1.00000000 :BAN00009: 9 0.298431 0.385131 1.00000000 :BAN00010: 10 0.308450 0.437272 1.00000000 :BAN00011: 11 0.377647 0.543691 0.99983510 :BAN00012: 12 0.415248 0.546704 0.99915750 :BAN00013: 13 0.459296 0.566706 0.95295247 :BAN00014: 14 0.471457 0.703063 0.80494722 :BAN00015: 15 0.478430 0.706448 0.23107938 :BAN00016: 16 0.517811 0.724372 0.01202834 :BAN00017: 17 0.566337 1.219383 0.00000000 :BAN00018: 18 0.641582 1.233205 0.00000000 :BAN00019: 19 1.058508 1.498954 0.00000000 :BAN00020: 20 1.112666 1.499841 0.00000000 :BAN00021: 21 1.200801 1.499468 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.)= 0.5407872131 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9253 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017020 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892978 :SUM : SUM OF EIGENVALUES = -8.511724582 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 -512.067948433 Ry :2S 001: 2S -59.055525699 Ry :2PP001: 2P* -50.845627774 Ry :2P 001: 2P -49.931412433 Ry :3S 001: 3S -5.867710385 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067577940 Ry :2S 001: 2S -58.963688233 Ry :2PP001: 2P* -50.776036396 Ry :2P 001: 2P -49.859977502 Ry :3S 001: 3S -5.681763488 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 7.211152 0.000000 15215.134677 15222.345829 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.350 0.000 -256.042 -302.392 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492904 DN = 0.523452 TOT = 1.016356 :NTO001: CHARGE SPHERE 1 UP = 13.613510 DN = 11.368859 TOT = 24.982368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493493 DN = 0.524255 TOT = 1.017747 :OTO001: CHARGE SPHERE 1 UP = 13.612568 DN = 11.369685 TOT = 24.982253 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0010713 DN = 0.0007366 TOT = 0.0018079 :DIS : CHARGE DISTANCE ( 0.001071 for atom 1 spin 1) 0.003616 ****************************************************** * 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 1.339E-04 , 2.524E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.843E-01 , 8.227E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 15 3.00E-01 1.66E-01 2.61E-01 1.80E+01 8.48E-01 9.74E-01 5.71E-04 1.00E+00 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 1.00E+00 3.52E-01 3.31E-01 1.20E+00 1.67E-03 1.48E-05 6.48E-01 21 2.00E-01 1.01E+00 3.82E-01 1.90E-01 9.06E-01 1.05E-02 9.39E-05 6.18E-01 22 1.98E-01 9.92E-01 3.82E-01 1.23E-01 1.31E+00 1.12E-02 1.04E-04 6.18E-01 23 1.98E-01 1.00E+00 3.82E-01 7.00E-02 1.07E+00 3.78E-03 3.54E-05 6.18E-01 24 1.98E-01 9.85E-01 3.82E-01 8.60E-02 2.01E-01 2.06E-02 1.99E-04 6.18E-01 25 1.99E-01 9.48E-01 3.82E-01 2.09E-01 1.18E-02 6.59E-02 6.45E-04 6.18E-01 26 2.00E-01 1.03E+00 3.82E-01 1.78E-01 2.00E-01 3.17E-02 3.05E-04 6.18E-01 27 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 7.72E-02 7.95E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1071E+01 0.9778E+00 0.5184E+01 0.1082E+01 :INFO : Number of Memory Steps 12 Skipping 14 :INFO : SLambda= 0.3247757 Max 0.9126566 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.084284E+01 0.000000E+00 1.372560E+01 1.173280E+01 1.528216E+01 0.000000E+00 2 4.848123E-02 0.000000E+00 3.725097E-02 2.622739E-01 2.490781E-01 0.000000E+00 3 6.960182E-04 2.077655E-05 1.656915E-03 2.849494E-03 3.305718E-03 0.000000E+00 4 6.960182E-04 -2.077655E-05 4.628277E-04 1.054189E-03 1.798017E-03 0.000000E+00 5 2.415228E-04 0.000000E+00 1.779091E-04 8.418184E-04 1.169323E-03 0.000000E+00 6 -7.431559E-05 0.000000E+00 3.905290E-05 1.234969E-04 1.583169E-04 0.000000E+00 7 3.231040E-05 0.000000E+00 1.847992E-05 3.460277E-05 3.671610E-05 7.998759E-11 8 1.185306E-05 0.000000E+00 2.755743E-06 1.266411E-05 3.671610E-05 -7.998759E-11 9 4.787760E-06 0.000000E+00 4.621763E-07 8.060231E-06 1.159825E-05 0.000000E+00 10 3.072922E-07 0.000000E+00 8.743583E-08 1.526788E-06 2.064556E-06 0.000000E+00 11 4.590340E-08 0.000000E+00 1.979090E-08 6.453025E-08 4.773433E-09 0.000000E+00 12 -2.770377E-10 0.000000E+00 2.800777E-09 8.900661E-09 8.787310E-08 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.539E+01 Weight 1.000E+00 Projection -2.849E-03 :INFO : Singular value 2.530E-01 Weight 1.000E+00 Projection -5.225E-03 :INFO : Singular value 3.445E-03 Weight 8.961E-01 Projection 3.430E-03 :INFO : Singular value 1.772E-03 Weight 6.952E-01 Projection -9.847E-04 :INFO : Singular value 1.130E-03 Weight 4.813E-01 Projection 1.516E-03 :INFO : Singular value 1.588E-04 Weight 1.799E-02 Projection 7.402E-05 :INFO : Singular value 4.544E-05 Weight 1.498E-03 Projection -2.225E-06 :INFO : Singular value 3.188E-05 Weight 7.379E-04 Projection 4.427E-07 :INFO : Singular value 1.109E-05 Weight 8.935E-05 Projection -2.951E-07 :INFO : Singular value 1.978E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.784E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.761E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.09/12 = 34.11 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.86E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 103.41 RED 0.94 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 3.886E-04 |PRATT|= 6.802E-03 ANGLE= 162.7 DEGREES :DIRQ : |MSR1|= 5.245E-04 |PRATT|= 7.377E-03 ANGLE= 170.1 DEGREES :DIRT : |MSR1|= 6.528E-04 |PRATT|= 1.003E-02 ANGLE= 165.3 DEGREES :MIX : MSD1 REGULARIZATION: 1.17E-03 GREED: 0.2000 Newton 1.00 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493493 DN = 0.524263 TOT = 1.017756 :CTO001: CHARGE SPHERE 1 UP = 13.612491 DN = 11.369753 TOT = 24.982244 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24274 :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 2.10674941E-02 -8.259E-08 3.279E-06 :PUP002: 0 -1 -1 1.81529997E-04 -8.663E-08 1.736E-06 :PUP003: 1 0 -1 1.81557873E-04 -8.075E-08 2.025E-06 :PUP004: 1 -1 0 1.79536906E-04 -1.029E-07 2.498E-06 :PUP005: 0 0 -2 -1.87419644E-03 2.923E-08 -6.618E-07 :PUP006: 0 -2 0 -1.87490874E-03 1.672E-08 -4.159E-07 :PUP007: 2 0 0 -1.87484896E-03 4.717E-09 3.408E-08 :PUP008: 1 -1 -2 -3.46203898E-03 5.335E-08 -1.309E-06 :PUP009: 1 -2 -1 -3.46263064E-03 4.521E-08 -1.146E-06 :PUP010: 2 -1 -1 -3.46260925E-03 4.961E-08 -1.119E-06 :PUP011: 0 -2 -2 -3.56207778E-04 3.420E-08 -5.857E-07 :PUP012: 2 0 -2 -3.56253752E-04 3.351E-08 -6.763E-07 :PDN001: 0 0 0 1.98499518E-02 3.328E-07 -5.077E-06 :PDN002: 0 -1 -1 -1.67856327E-03 2.251E-10 2.751E-08 :PDN003: 1 0 -1 -1.67827769E-03 -4.922E-08 1.647E-06 :PDN004: 1 -1 0 -1.67831456E-03 -6.095E-08 1.940E-06 :PDN005: 0 0 -2 -1.64286441E-03 -1.602E-07 2.271E-06 :PDN006: 0 -2 0 -1.64273238E-03 -1.549E-07 2.170E-06 :PDN007: 2 0 0 -1.64265510E-03 -1.786E-07 2.933E-06 :PDN008: 1 -1 -2 -1.50959497E-03 8.819E-08 -1.820E-06 :PDN009: 1 -2 -1 -1.50994004E-03 8.443E-08 -1.709E-06 :PDN010: 2 -1 -1 -1.50988462E-03 6.969E-08 -1.284E-06 :PDN011: 0 -2 -2 -7.15726356E-05 3.386E-08 -4.712E-07 :PDN012: 2 0 -2 -7.15725635E-05 3.982E-08 -6.696E-07 :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 --------- :ITE028: 28. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00244 *10**21 V / m**2 V20 TOT/SRF= -0.00211 -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 0.00122 0.00000 0.00000 0.00122 0.00000 0.00000 0.00000 0.00122 0.00000 0.00000 0.00122 0.00000 0.00000 0.00000 -0.00244 0.00000 0.00000 -0.00244 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 0.3491508E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711318E-03 :DEN : DENSITY INTEGRAL = -1069.42389149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889603 -3.3885078 -3.3885060 -0.0716241 0.3746887 :EIG00006: 0.3746898 0.3786700 0.4693950 0.4693972 2.2955856 :EIG00011: 2.2955862 2.3128470 2.7812006 2.7812011 2.8220083 :EIG00016: 2.9712182 2.9712187 3.3893515 3.3893518 3.4123024 :EIG00021: 4.1923947 5.1679521 5.1679522 5.1797632 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 174 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: -3.2081760 -3.2076786 -3.2076718 -0.0437724 0.5144013 :EIG00006: 0.5144047 0.5188725 0.6454756 0.6454861 2.3072881 :EIG00011: 2.3072909 2.3228828 2.8192047 2.8192122 2.8881238 :EIG00016: 3.0178771 3.0178838 3.4286115 3.4286121 3.4527268 :EIG00021: 4.2308677 5.2221089 5.2221095 5.2351994 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390358 -3.4064750 -3.3508805 -3.2278362 -3.1956629 -3.1704599 -0.0716235 -0.0437718 0.3730183 0.3752485 0.3792608 0.4687155 0.4694340 0.5135130 0.5153058 0.5197017 0.6455679 0.6456818 ******************************************************** :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 -3.192724 -3.170290 1.00000000 :BAN00007: 7 -0.074929 0.309351 1.00000000 :BAN00008: 8 -0.047100 0.337360 1.00000000 :BAN00009: 9 0.298434 0.385133 1.00000000 :BAN00010: 10 0.308453 0.437265 1.00000000 :BAN00011: 11 0.377651 0.543695 0.99983485 :BAN00012: 12 0.415248 0.546706 0.99915689 :BAN00013: 13 0.459290 0.566709 0.95294592 :BAN00014: 14 0.471457 0.703054 0.80494978 :BAN00015: 15 0.478424 0.706437 0.23107651 :BAN00016: 16 0.517802 0.724361 0.01203603 :BAN00017: 17 0.566332 1.219387 0.00000000 :BAN00018: 18 0.641576 1.233209 0.00000000 :BAN00019: 19 1.058511 1.498957 0.00000000 :BAN00020: 20 1.112662 1.499845 0.00000000 :BAN00021: 21 1.200805 1.499465 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.)= 0.5407876378 :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 3.1878 4.2001 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000686 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106999 :SUM : SUM OF EIGENVALUES = -8.302568222 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. 2.72845 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192724 -3.170290 1.00000000 :BAN00007: 7 -0.074929 0.309351 1.00000000 :BAN00008: 8 -0.047100 0.337360 1.00000000 :BAN00009: 9 0.298434 0.385133 1.00000000 :BAN00010: 10 0.308453 0.437265 1.00000000 :BAN00011: 11 0.377651 0.543695 0.99983485 :BAN00012: 12 0.415248 0.546706 0.99915689 :BAN00013: 13 0.459290 0.566709 0.95294592 :BAN00014: 14 0.471457 0.703054 0.80494978 :BAN00015: 15 0.478424 0.706437 0.23107651 :BAN00016: 16 0.517802 0.724361 0.01203603 :BAN00017: 17 0.566332 1.219387 0.00000000 :BAN00018: 18 0.641576 1.233209 0.00000000 :BAN00019: 19 1.058511 1.498957 0.00000000 :BAN00020: 20 1.112662 1.499845 0.00000000 :BAN00021: 21 1.200805 1.499465 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.)= 0.5407876378 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017133 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893000 :SUM : SUM OF EIGENVALUES = -8.511753068 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39540 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067951718 Ry :2S 001: 2S -59.055529064 Ry :2PP001: 2P* -50.845631415 Ry :2P 001: 2P -49.931416048 Ry :3S 001: 3S -5.867709466 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067581409 Ry :2S 001: 2S -58.963696799 Ry :2PP001: 2P* -50.776044039 Ry :2P 001: 2P -49.859985220 Ry :3S 001: 3S -5.681773289 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 7.211133 0.000000 15215.134704 15222.345837 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.347 0.000 -256.027 -302.374 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492902 DN = 0.523448 TOT = 1.016350 :NTO001: CHARGE SPHERE 1 UP = 13.613488 DN = 11.368886 TOT = 24.982374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493493 DN = 0.524263 TOT = 1.017756 :OTO001: CHARGE SPHERE 1 UP = 13.612491 DN = 11.369753 TOT = 24.982244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011330 DN = 0.0007733 TOT = 0.0019064 :DIS : CHARGE DISTANCE ( 0.001133 for atom 1 spin 1) 0.003813 ****************************************************** * 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 1.411E-04 , 2.659E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.937E-01 , 8.645E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 16 3.00E-01 2.41E-01 4.15E-01 1.80E+01 7.82E-01 8.75E-01 9.30E-05 1.00E+00 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 1.00E+00 3.52E-01 3.31E-01 1.20E+00 1.67E-03 1.48E-05 6.48E-01 21 2.00E-01 1.01E+00 3.82E-01 1.90E-01 9.06E-01 1.05E-02 9.39E-05 6.18E-01 22 1.98E-01 9.92E-01 3.82E-01 1.23E-01 1.31E+00 1.12E-02 1.04E-04 6.18E-01 23 1.98E-01 1.00E+00 3.82E-01 7.00E-02 1.07E+00 3.78E-03 3.54E-05 6.18E-01 24 1.98E-01 9.85E-01 3.82E-01 8.60E-02 2.01E-01 2.06E-02 1.99E-04 6.18E-01 25 1.99E-01 9.48E-01 3.82E-01 2.09E-01 1.18E-02 6.59E-02 6.45E-04 6.18E-01 26 2.00E-01 1.03E+00 3.82E-01 1.78E-01 2.00E-01 3.17E-02 3.05E-04 6.18E-01 27 2.00E-01 9.35E-01 3.82E-01 2.86E-01 3.25E-01 7.72E-02 7.95E-04 6.18E-01 28 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 6.51E-02 6.53E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1065E+01 0.9847E+00 0.4846E+01 0.1082E+01 :INFO : Number of Memory Steps 12 Skipping 15 :INFO : SLambda= 0.2549896 Max 0.8938462 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.090915E+01 0.000000E+00 1.323169E+01 1.129261E+01 1.408191E+01 0.000000E+00 2 2.708757E-01 0.000000E+00 3.756827E-01 6.575532E-01 7.149960E-01 0.000000E+00 3 5.576979E-03 3.513858E-03 1.079449E-02 4.189785E-02 4.670493E-02 0.000000E+00 4 5.576979E-03 -3.513858E-03 3.205476E-03 4.509766E-03 6.239570E-03 0.000000E+00 5 2.060157E-03 0.000000E+00 1.837128E-03 2.262487E-03 2.867705E-03 0.000000E+00 6 1.208135E-04 0.000000E+00 1.366347E-04 9.450897E-04 1.205027E-03 0.000000E+00 7 9.491532E-05 0.000000E+00 7.067564E-05 1.361800E-04 1.210833E-04 9.033659E-11 8 2.931229E-05 0.000000E+00 1.030437E-05 4.472628E-05 1.210833E-04 -9.033659E-11 9 -8.280997E-06 0.000000E+00 7.510927E-07 2.784083E-05 4.053610E-05 0.000000E+00 10 2.134236E-06 0.000000E+00 3.619362E-07 8.622792E-06 1.105960E-05 0.000000E+00 11 8.452613E-08 0.000000E+00 4.050766E-08 1.003924E-07 1.202862E-08 0.000000E+00 12 -1.705329E-09 0.000000E+00 4.782659E-09 1.613285E-08 1.054278E-07 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.412E+01 Weight 1.000E+00 Projection -3.116E-03 :INFO : Singular value 7.247E-01 Weight 1.000E+00 Projection -4.263E-03 :INFO : Singular value 4.638E-02 Weight 9.994E-01 Projection -3.211E-03 :INFO : Singular value 6.312E-03 Weight 9.690E-01 Projection -6.772E-03 :INFO : Singular value 2.885E-03 Weight 8.671E-01 Projection 1.109E-04 :INFO : Singular value 1.185E-03 Weight 5.241E-01 Projection 2.722E-03 :INFO : Singular value 1.598E-04 Weight 1.962E-02 Projection -3.884E-06 :INFO : Singular value 1.036E-04 Weight 8.340E-03 Projection -1.057E-05 :INFO : Singular value 3.822E-05 Weight 1.144E-03 Projection 4.273E-06 :INFO : Singular value 1.032E-05 Weight 8.353E-05 Projection 1.342E-07 :INFO : Singular value 1.053E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.201E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.39/12 = 44.91 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.93E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 110.51 RED 1.05 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 7.402E-04 |PRATT|= 7.659E-03 ANGLE= 8.9 DEGREES :DIRQ : |MSR1|= 9.622E-04 |PRATT|= 7.753E-03 ANGLE= 8.8 DEGREES :DIRT : |MSR1|= 1.214E-03 |PRATT|= 1.090E-02 ANGLE= 11.3 DEGREES :MIX : MSD1 REGULARIZATION: 1.13E-03 GREED: 0.1981 Newton 1.00 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524250 TOT = 1.017745 :CTO001: CHARGE SPHERE 1 UP = 13.612628 DN = 11.369627 TOT = 24.982255 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03075 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24300 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10677564E-02 2.623E-07 3.267E-06 :PUP002: 0 -1 -1 1.81702863E-04 1.729E-07 1.816E-06 :PUP003: 1 0 -1 1.81722644E-04 1.648E-07 2.116E-06 :PUP004: 1 -1 0 1.79742768E-04 2.059E-07 2.612E-06 :PUP005: 0 0 -2 -1.87425086E-03 -5.443E-08 -6.818E-07 :PUP006: 0 -2 0 -1.87494000E-03 -3.126E-08 -4.237E-07 :PUP007: 2 0 0 -1.87485573E-03 -6.766E-09 4.588E-08 :PUP008: 1 -1 -2 -3.46214151E-03 -1.025E-07 -1.347E-06 :PUP009: 1 -2 -1 -3.46271811E-03 -8.748E-08 -1.176E-06 :PUP010: 2 -1 -1 -3.46270400E-03 -9.475E-08 -1.149E-06 :PUP011: 0 -2 -2 -3.56270176E-04 -6.240E-08 -6.133E-07 :PUP012: 2 0 -2 -3.56316299E-04 -6.255E-08 -7.071E-07 :PDN001: 0 0 0 1.98494192E-02 -5.326E-07 -5.478E-06 :PDN002: 0 -1 -1 -1.67857548E-03 -1.222E-08 7.066E-08 :PDN003: 1 0 -1 -1.67818820E-03 8.949E-08 1.759E-06 :PDN004: 1 -1 0 -1.67820244E-03 1.121E-07 2.065E-06 :PDN005: 0 0 -2 -1.64256745E-03 2.970E-07 2.391E-06 :PDN006: 0 -2 0 -1.64244517E-03 2.872E-07 2.284E-06 :PDN007: 2 0 0 -1.64231804E-03 3.371E-07 3.078E-06 :PDN008: 1 -1 -2 -1.50975925E-03 -1.643E-07 -1.904E-06 :PDN009: 1 -2 -1 -1.51009629E-03 -1.563E-07 -1.789E-06 :PDN010: 2 -1 -1 -1.51001077E-03 -1.261E-07 -1.347E-06 :PDN011: 0 -2 -2 -7.16341743E-05 -6.154E-08 -4.952E-07 :PDN012: 2 0 -2 -7.16473650E-05 -7.480E-08 -7.017E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693252 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|| 1.00 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 = -0.00158 *10**21 V / m**2 V20 TOT/SRF= -0.00137 -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 0.00079 0.00000 0.00000 0.00079 0.00000 0.00000 0.00000 0.00079 0.00000 0.00000 0.00079 0.00000 0.00000 0.00000 -0.00158 0.00000 0.00000 -0.00158 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 0.3491132E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2710396E-03 :DEN : DENSITY INTEGRAL = -1069.42409772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERX:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :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 1 120 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: -3.3889621 -3.3885096 -3.3885079 -0.0716301 0.3746829 :EIG00006: 0.3746840 0.3786643 0.4693964 0.4693988 2.2955793 :EIG00011: 2.2955798 2.3128406 2.7811953 2.7811965 2.8220029 :EIG00016: 2.9712128 2.9712141 3.3893450 3.3893453 3.4122960 :EIG00021: 4.1923885 5.1679453 5.1679454 5.1797564 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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)= 0.5344 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: -3.2081591 -3.2076607 -3.2076558 -0.0437707 0.5144177 :EIG00006: 0.5144203 0.5188886 0.6454868 0.6454949 2.3072889 :EIG00011: 2.3072915 2.3228834 2.8192062 2.8192128 2.8881280 :EIG00016: 3.0178801 3.0178858 3.4286174 3.4286179 3.4527323 :EIG00021: 4.2308708 5.2221128 5.2221134 5.2352034 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390351 -3.4064780 -3.3508806 -3.2278206 -3.1956485 -3.1704421 -0.0716295 -0.0437701 0.3730118 0.3752438 0.3792546 0.4687150 0.4694378 0.5135286 0.5153221 0.5197175 0.6455772 0.6456924 ******************************************************** :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 -3.192706 -3.170272 1.00000000 :BAN00007: 7 -0.074935 0.309344 1.00000000 :BAN00008: 8 -0.047098 0.337354 1.00000000 :BAN00009: 9 0.298429 0.385130 1.00000000 :BAN00010: 10 0.308448 0.437278 1.00000000 :BAN00011: 11 0.377644 0.543688 0.99983532 :BAN00012: 12 0.415248 0.546703 0.99915803 :BAN00013: 13 0.459302 0.566704 0.95295814 :BAN00014: 14 0.471458 0.703072 0.80494489 :BAN00015: 15 0.478435 0.706457 0.23108157 :BAN00016: 16 0.517818 0.724380 0.01202205 :BAN00017: 17 0.566341 1.219381 0.00000000 :BAN00018: 18 0.641586 1.233203 0.00000000 :BAN00019: 19 1.058507 1.498952 0.00000000 :BAN00020: 20 1.112671 1.499839 0.00000000 :BAN00021: 21 1.200799 1.499471 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.)= 0.5407871157 :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 3.1878 4.2001 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 1.6230 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.001137 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107045 :SUM : SUM OF EIGENVALUES = -8.302566305 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. 2.72847 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192706 -3.170272 1.00000000 :BAN00007: 7 -0.074935 0.309344 1.00000000 :BAN00008: 8 -0.047098 0.337354 1.00000000 :BAN00009: 9 0.298429 0.385130 1.00000000 :BAN00010: 10 0.308448 0.437278 1.00000000 :BAN00011: 11 0.377644 0.543688 0.99983532 :BAN00012: 12 0.415248 0.546703 0.99915803 :BAN00013: 13 0.459302 0.566704 0.95295814 :BAN00014: 14 0.471458 0.703072 0.80494489 :BAN00015: 15 0.478435 0.706457 0.23108157 :BAN00016: 16 0.517818 0.724380 0.01202205 :BAN00017: 17 0.566341 1.219381 0.00000000 :BAN00018: 18 0.641586 1.233203 0.00000000 :BAN00019: 19 1.058507 1.498952 0.00000000 :BAN00020: 20 1.112671 1.499839 0.00000000 :BAN00021: 21 1.200799 1.499471 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.)= 0.5407871157 :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: 0.2112 3.2176 1.9255 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9253 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.016876 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892956 :SUM : SUM OF EIGENVALUES = -8.511699828 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. 2.39544 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 -512.067938776 Ry :2S 001: 2S -59.055520107 Ry :2PP001: 2P* -50.845621407 Ry :2P 001: 2P -49.931406134 Ry :3S 001: 3S -5.867711106 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067568154 Ry :2S 001: 2S -58.963678477 Ry :2PP001: 2P* -50.776026829 Ry :2P 001: 2P -49.859967923 Ry :3S 001: 3S -5.681755632 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 15215.134572 15222.345732 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.353 0.000 -256.054 -302.407 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492905 DN = 0.523453 TOT = 1.016358 :NTO001: CHARGE SPHERE 1 UP = 13.613530 DN = 11.368836 TOT = 24.982366 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524250 TOT = 1.017745 :OTO001: CHARGE SPHERE 1 UP = 13.612628 DN = 11.369627 TOT = 24.982255 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0010275 DN = 0.0007068 TOT = 0.0017343 :DIS : CHARGE DISTANCE ( 0.001028 for atom 1 spin 1) 0.003469 ****************************************************** * 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 1.282E-04 , 2.417E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.765E-01 , 7.877E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 17 3.00E-01 5.00E+00 8.93E-01 2.52E+00 1.17E+00 5.35E-01 1.46E-05 1.00E+00 18 2.77E-01 9.95E-01 2.00E-01 1.27E+00 1.31E+00 7.02E-03 6.06E-05 8.00E-01 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 1.00E+00 3.52E-01 3.31E-01 1.20E+00 1.67E-03 1.48E-05 6.48E-01 21 2.00E-01 1.01E+00 3.82E-01 1.90E-01 9.06E-01 1.05E-02 9.39E-05 6.18E-01 22 1.98E-01 9.92E-01 3.82E-01 1.23E-01 1.31E+00 1.12E-02 1.04E-04 6.18E-01 23 1.98E-01 1.00E+00 3.82E-01 7.00E-02 1.07E+00 3.78E-03 3.54E-05 6.18E-01 24 1.98E-01 9.85E-01 3.82E-01 8.60E-02 2.01E-01 2.06E-02 1.99E-04 6.18E-01 25 1.99E-01 9.48E-01 3.82E-01 2.09E-01 1.18E-02 6.59E-02 6.45E-04 6.18E-01 26 2.00E-01 1.03E+00 3.82E-01 1.78E-01 2.00E-01 3.17E-02 3.05E-04 6.18E-01 27 2.00E-01 9.35E-01 3.82E-01 2.86E-01 3.25E-01 7.72E-02 7.95E-04 6.18E-01 28 2.00E-01 1.05E+00 3.82E-01 2.93E-01 2.55E-01 6.51E-02 6.53E-04 6.18E-01 29 1.98E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.11E-01 1.21E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1200E+01 0.8776E+00 0.1842E+01 0.1203E+01 :INFO : Number of Memory Steps 12 Skipping 16 :INFO : SLambda= 0.8257542 Max 0.8257542 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.378140E+01 0.000000E+00 1.722850E+01 1.189599E+01 2.327394E+01 0.000000E+00 2 6.119672E-02 0.000000E+00 4.582095E-02 1.018469E-01 1.544003E-01 0.000000E+00 3 1.076572E-03 0.000000E+00 1.210844E-03 1.004813E-03 1.907895E-03 0.000000E+00 4 3.321259E-04 0.000000E+00 4.067154E-04 7.936465E-04 1.139847E-03 0.000000E+00 5 2.551863E-04 0.000000E+00 2.210203E-04 2.806597E-04 4.873365E-04 0.000000E+00 6 5.296087E-05 0.000000E+00 4.021949E-05 5.412932E-05 9.790123E-05 0.000000E+00 7 1.780803E-05 0.000000E+00 1.995124E-05 1.810726E-05 3.286601E-05 0.000000E+00 8 6.945299E-06 0.000000E+00 5.741568E-06 6.479889E-06 1.260067E-05 0.000000E+00 9 2.734499E-06 0.000000E+00 1.302866E-06 4.374590E-06 7.152035E-06 0.000000E+00 10 4.569043E-07 0.000000E+00 1.133553E-07 1.507539E-06 1.621969E-06 0.000000E+00 11 7.723569E-09 0.000000E+00 1.016841E-08 1.376499E-08 1.620798E-08 0.000000E+00 12 3.000100E-09 0.000000E+00 9.047196E-10 3.730292E-09 1.046948E-08 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 2.327E+01 Weight 1.000E+00 Projection 2.875E-03 :INFO : Singular value 1.565E-01 Weight 9.999E-01 Projection -6.737E-03 :INFO : Singular value 1.907E-03 Weight 7.198E-01 Projection 6.290E-04 :INFO : Singular value 1.132E-03 Weight 4.750E-01 Projection -4.131E-03 :INFO : Singular value 4.890E-04 Weight 1.445E-01 Projection -4.598E-04 :INFO : Singular value 1.005E-04 Weight 7.082E-03 Projection -4.325E-04 :INFO : Singular value 3.308E-05 Weight 7.728E-04 Projection 1.428E-05 :INFO : Singular value 1.263E-05 Weight 1.127E-04 Projection 2.262E-06 :INFO : Singular value 7.073E-06 Weight 3.535E-05 Projection -6.922E-07 :INFO : Singular value 1.576E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.971E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.575E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.35/12 = 27.89 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 4.45E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.291E+00 Increment 7.276E-12 Iterations 109 DMIX 0.1629 :INFOA: Angle SubSpace to MSR1 4.09 :DIRM : MEMORY 12/8 RESCALE 111.39 RED 0.91 PRED 0.38 NEXT 0.42 BETA 0.62 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 2.787E-03 |PRATT|= 7.016E-03 ANGLE= 12.5 DEGREES :DIRQ : |MSR1|= 3.444E-03 |PRATT|= 7.064E-03 ANGLE= 7.6 DEGREES :DIRT : |MSR1|= 4.430E-03 |PRATT|= 9.956E-03 ANGLE= 11.6 DEGREES :MIX : MSE1 REGULARIZATION: 1.19E-03 GREED: 0.2000 LMStep 0.57 0.445 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493516 DN = 0.524213 TOT = 1.017729 :CTO001: CHARGE SPHERE 1 UP = 13.613098 DN = 11.369174 TOT = 24.982271 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03070 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24392 :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 2.10693244E-02 1.568E-06 3.145E-06 :PUP002: 0 -1 -1 1.82427010E-04 7.241E-07 1.665E-06 :PUP003: 1 0 -1 1.82429483E-04 7.068E-07 1.941E-06 :PUP004: 1 -1 0 1.80600518E-04 8.578E-07 2.394E-06 :PUP005: 0 0 -2 -1.87448022E-03 -2.294E-07 -6.429E-07 :PUP006: 0 -2 0 -1.87508480E-03 -1.448E-07 -4.074E-07 :PUP007: 2 0 0 -1.87490214E-03 -4.641E-08 2.197E-08 :PUP008: 1 -1 -2 -3.46258609E-03 -4.446E-07 -1.271E-06 :PUP009: 1 -2 -1 -3.46310771E-03 -3.896E-07 -1.115E-06 :PUP010: 2 -1 -1 -3.46311759E-03 -4.136E-07 -1.090E-06 :PUP011: 0 -2 -2 -3.56501560E-04 -2.314E-07 -5.642E-07 :PUP012: 2 0 -2 -3.56552297E-04 -2.360E-07 -6.496E-07 :PDN001: 0 0 0 1.98478505E-02 -1.569E-06 -4.860E-06 :PDN002: 0 -1 -1 -1.67872581E-03 -1.503E-07 2.005E-08 :PDN003: 1 0 -1 -1.67791971E-03 2.685E-07 1.566E-06 :PDN004: 1 -1 0 -1.67784393E-03 3.585E-07 1.847E-06 :PDN005: 0 0 -2 -1.64149214E-03 1.075E-06 2.170E-06 :PDN006: 0 -2 0 -1.64140457E-03 1.041E-06 2.074E-06 :PDN007: 2 0 0 -1.64106547E-03 1.253E-06 2.802E-06 :PDN008: 1 -1 -2 -1.51037099E-03 -6.117E-07 -1.749E-06 :PDN009: 1 -2 -1 -1.51067021E-03 -5.739E-07 -1.642E-06 :PDN010: 2 -1 -1 -1.51045747E-03 -4.467E-07 -1.235E-06 :PDN011: 0 -2 -2 -7.18539826E-05 -2.198E-07 -4.529E-07 :PDN012: 2 0 -2 -7.19239634E-05 -2.766E-07 -6.410E-07 :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 --------- :ITE030: 30. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = 0.00217 *10**21 V / m**2 V20 TOT/SRF= 0.00188 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 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 -0.00108 0.00000 0.00000 -0.00108 0.00000 0.00000 0.00000 0.00217 0.00000 0.00000 0.00217 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 0.3489744E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2706901E-03 :DEN : DENSITY INTEGRAL = -1069.42501849 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98929 -0.22260 -0.76669 v5,v5c,v5x -0.98929 -0.22260 -0.76669 :VZERY:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERX:v0,v0c,v0x -0.98928 -0.22259 -0.76669 v5,v5c,v5x -0.98928 -0.22259 -0.76669 :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: -3.3889659 -3.3885202 -3.3885040 -0.0716429 0.3746616 :EIG00006: 0.3746717 0.3786476 0.4693966 0.4694176 2.2955648 :EIG00011: 2.2955670 2.3128266 2.7811830 2.7811914 2.8219918 :EIG00016: 2.9712004 2.9712087 3.3893293 3.3893312 3.4122814 :EIG00021: 4.1923748 5.1679293 5.1679296 5.1797406 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 124 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: -3.2080975 -3.2075981 -3.2075953 -0.0437553 0.5144781 :EIG00006: 0.5144796 0.5189487 0.6455275 0.6455301 2.3073016 :EIG00011: 2.3073035 2.3228953 2.8192208 2.8192243 2.8881511 :EIG00016: 3.0178997 3.0179020 3.4286466 3.4286474 3.4527608 :EIG00021: 4.2308910 5.2221360 5.2221365 5.2352268 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390286 -3.4064879 -3.3508768 -3.2277634 -3.1955972 -3.1703768 -0.0716423 -0.0437547 0.3729924 0.3752319 0.3792360 0.4687161 0.4694565 0.5135871 0.5153832 0.5197765 0.6456121 0.6457335 ******************************************************** :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 -3.192642 -3.170207 1.00000000 :BAN00007: 7 -0.074948 0.309325 1.00000000 :BAN00008: 8 -0.047083 0.337335 1.00000000 :BAN00009: 9 0.298414 0.385124 1.00000000 :BAN00010: 10 0.308432 0.437327 1.00000000 :BAN00011: 11 0.377623 0.543667 0.99983708 :BAN00012: 12 0.415252 0.546697 0.99916214 :BAN00013: 13 0.459348 0.566691 0.95300368 :BAN00014: 14 0.471464 0.703137 0.80492844 :BAN00015: 15 0.478479 0.706529 0.23109920 :BAN00016: 16 0.517875 0.724450 0.01197332 :BAN00017: 17 0.566375 1.219366 0.00000000 :BAN00018: 18 0.641626 1.233192 0.00000000 :BAN00019: 19 1.058497 1.498942 0.00000000 :BAN00020: 20 1.112707 1.499826 0.00000000 :BAN00021: 21 1.200786 1.499499 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.)= 0.5407892832 :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 3.1878 4.2003 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1996 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.003018 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107208 :SUM : SUM OF EIGENVALUES = -8.302523507 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. 2.72852 in Band of energy 0.60563 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192642 -3.170207 1.00000000 :BAN00007: 7 -0.074948 0.309325 1.00000000 :BAN00008: 8 -0.047083 0.337335 1.00000000 :BAN00009: 9 0.298414 0.385124 1.00000000 :BAN00010: 10 0.308432 0.437327 1.00000000 :BAN00011: 11 0.377623 0.543667 0.99983708 :BAN00012: 12 0.415252 0.546697 0.99916214 :BAN00013: 13 0.459348 0.566691 0.95300368 :BAN00014: 14 0.471464 0.703137 0.80492844 :BAN00015: 15 0.478479 0.706529 0.23109920 :BAN00016: 16 0.517875 0.724450 0.01197332 :BAN00017: 17 0.566375 1.219366 0.00000000 :BAN00018: 18 0.641626 1.233192 0.00000000 :BAN00019: 19 1.058497 1.498942 0.00000000 :BAN00020: 20 1.112707 1.499826 0.00000000 :BAN00021: 21 1.200786 1.499499 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.)= 0.5407892832 :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: 0.2112 3.2176 1.9254 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 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 2.9915 -3.2204 0.0004 -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 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.015737 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892794 :SUM : SUM OF EIGENVALUES = -8.511491615 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. 2.39557 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 -512.067873451 Ry :2S 001: 2S -59.055477097 Ry :2PP001: 2P* -50.845573461 Ry :2P 001: 2P -49.931358627 Ry :3S 001: 3S -5.867713947 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067501961 Ry :2S 001: 2S -58.963603224 Ry :2PP001: 2P* -50.775954167 Ry :2P 001: 2P -49.859895066 Ry :3S 001: 3S -5.681691902 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 7.211230 0.000000 15215.133918 15222.345147 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.371 0.000 -256.153 -302.524 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492912 DN = 0.523465 TOT = 1.016377 :NTO001: CHARGE SPHERE 1 UP = 13.613689 DN = 11.368662 TOT = 24.982351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493516 DN = 0.524213 TOT = 1.017729 :OTO001: CHARGE SPHERE 1 UP = 13.613098 DN = 11.369174 TOT = 24.982271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0006894 DN = 0.0004790 TOT = 0.0011683 :DIS : CHARGE DISTANCE ( 0.000689 for atom 1 spin 1) 0.002337 ****************************************************** * 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 8.244E-05 , 1.554E-02 % :CHARG: CLM CHARGE /ATOM 89.67436 RMS 1.147E-01 , 5.119E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 19 2.66E-01 1.01E+00 2.80E-01 6.57E-01 1.26E+00 9.69E-03 8.43E-05 7.20E-01 20 2.35E-01 1.00E+00 3.52E-01 3.31E-01 1.20E+00 1.67E-03 1.48E-05 6.48E-01 21 2.00E-01 1.01E+00 3.82E-01 1.90E-01 9.06E-01 1.05E-02 9.39E-05 6.18E-01 22 1.98E-01 9.92E-01 3.82E-01 1.23E-01 1.31E+00 1.12E-02 1.04E-04 6.18E-01 23 1.98E-01 1.00E+00 3.82E-01 7.00E-02 1.07E+00 3.78E-03 3.54E-05 6.18E-01 24 1.98E-01 9.85E-01 3.82E-01 8.60E-02 2.01E-01 2.06E-02 1.99E-04 6.18E-01 25 1.99E-01 9.48E-01 3.82E-01 2.09E-01 1.18E-02 6.59E-02 6.45E-04 6.18E-01 26 2.00E-01 1.03E+00 3.82E-01 1.78E-01 2.00E-01 3.17E-02 3.05E-04 6.18E-01 27 2.00E-01 9.35E-01 3.82E-01 2.86E-01 3.25E-01 7.72E-02 7.95E-04 6.18E-01 28 2.00E-01 1.05E+00 3.82E-01 2.93E-01 2.55E-01 6.51E-02 6.53E-04 6.18E-01 29 1.98E-01 9.10E-01 3.82E-01 4.45E-01 8.26E-01 1.11E-01 1.21E-03 6.18E-01 30 2.00E-01 -1.00E+00 4.24E-01 -1.00E+01 1.00E+00 4.45E-01 4.43E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1247E+01 0.8750E+00 0.1723E+01 0.1247E+01 :INFO : Number of Memory Steps 11 Skipping 18 :INFO : SLambda= 0.8162582 Max 0.8162582 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.339395E+01 0.000000E+00 1.708827E+01 1.098396E+01 2.191683E+01 0.000000E+00 2 1.009944E-02 0.000000E+00 7.305322E-03 1.591079E-02 2.420436E-02 0.000000E+00 3 5.461985E-05 0.000000E+00 5.904954E-05 6.040944E-05 1.088566E-04 0.000000E+00 4 2.631247E-05 0.000000E+00 2.371043E-05 3.815182E-05 6.302076E-05 0.000000E+00 5 1.477463E-05 0.000000E+00 8.254420E-06 2.211782E-05 3.677475E-05 0.000000E+00 6 4.388292E-06 0.000000E+00 4.159993E-06 4.462843E-06 7.883366E-06 0.000000E+00 7 1.609007E-06 0.000000E+00 1.846435E-06 1.487274E-06 2.824202E-06 0.000000E+00 8 5.089250E-07 0.000000E+00 3.245230E-07 6.544660E-07 1.111197E-06 0.000000E+00 9 1.639791E-07 0.000000E+00 1.178869E-07 1.998497E-07 3.613741E-07 0.000000E+00 10 3.259639E-10 0.000000E+00 3.591406E-09 1.865267E-08 8.646375E-10 0.000000E+00 11 7.510508E-09 0.000000E+00 1.482894E-10 6.010396E-10 2.435502E-08 0.000000E+00 :INFO : Singular value 2.192E+01 Weight 1.000E+00 Projection 1.945E-03 :INFO : Singular value 2.437E-02 Weight 9.980E-01 Projection 6.496E-04 :INFO : Singular value 1.087E-04 Weight 9.697E-03 Projection 1.415E-04 :INFO : Singular value 6.295E-05 Weight 3.274E-03 Projection -1.130E-04 :INFO : Singular value 3.667E-05 Weight 1.113E-03 Projection -6.173E-05 :INFO : Singular value 7.880E-06 Weight 5.146E-05 Projection -3.820E-06 :INFO : Singular value 2.824E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.112E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.610E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.435E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.646E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.01/11 = 18.29 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.42E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 111.73 RED 0.65 PRED 0.42 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 3.080E-03 |PRATT|= 4.525E-03 ANGLE= 11.7 DEGREES :DIRQ : |MSR1|= 3.901E-03 |PRATT|= 4.590E-03 ANGLE= 7.6 DEGREES :DIRT : |MSR1|= 4.971E-03 |PRATT|= 6.446E-03 ANGLE= 11.5 DEGREES :MIX : MSE1 REGULARIZATION: 1.10E-03 GREED: 0.2459 Newton 1.00 0.771 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493534 DN = 0.524169 TOT = 1.017703 :CTO001: CHARGE SPHERE 1 UP = 13.613636 DN = 11.368662 TOT = 24.982297 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03064 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24497 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21434 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10708968E-02 1.572E-06 1.871E-06 :PUP002: 0 -1 -1 1.83224383E-04 7.974E-07 1.059E-06 :PUP003: 1 0 -1 1.83194442E-04 7.650E-07 1.220E-06 :PUP004: 1 -1 0 1.81536099E-04 9.356E-07 1.514E-06 :PUP005: 0 0 -2 -1.87476416E-03 -2.839E-07 -4.582E-07 :PUP006: 0 -2 0 -1.87527293E-03 -1.881E-07 -3.049E-07 :PUP007: 2 0 0 -1.87498850E-03 -8.636E-08 -3.880E-08 :PUP008: 1 -1 -2 -3.46313417E-03 -5.481E-07 -9.024E-07 :PUP009: 1 -2 -1 -3.46359333E-03 -4.856E-07 -8.005E-07 :PUP010: 2 -1 -1 -3.46363505E-03 -5.175E-07 -7.911E-07 :PUP011: 0 -2 -2 -3.56775529E-04 -2.740E-07 -3.847E-07 :PUP012: 2 0 -2 -3.56823987E-04 -2.717E-07 -4.301E-07 :PDN001: 0 0 0 1.98460017E-02 -1.849E-06 -3.223E-06 :PDN002: 0 -1 -1 -1.67889310E-03 -1.673E-07 2.183E-08 :PDN003: 1 0 -1 -1.67765012E-03 2.696E-07 9.745E-07 :PDN004: 1 -1 0 -1.67747339E-03 3.705E-07 1.158E-06 :PDN005: 0 0 -2 -1.64029697E-03 1.195E-06 1.381E-06 :PDN006: 0 -2 0 -1.64024852E-03 1.156E-06 1.318E-06 :PDN007: 2 0 0 -1.63968764E-03 1.378E-06 1.767E-06 :PDN008: 1 -1 -2 -1.51108057E-03 -7.096E-07 -1.170E-06 :PDN009: 1 -2 -1 -1.51133737E-03 -6.672E-07 -1.099E-06 :PDN010: 2 -1 -1 -1.51098651E-03 -5.290E-07 -8.401E-07 :PDN011: 0 -2 -2 -7.21093160E-05 -2.553E-07 -3.062E-07 :PDN012: 2 0 -2 -7.22342078E-05 -3.102E-07 -4.139E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693021 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|| 1.00 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 = 0.00591 *10**21 V / m**2 V20 TOT/SRF= 0.00512 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 -0.00296 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 0.3488286E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2703051E-03 :DEN : DENSITY INTEGRAL = -1069.42579948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98929 -0.22259 -0.76670 v5,v5c,v5x -0.98929 -0.22259 -0.76670 :VZERY:v0,v0c,v0x -0.98929 -0.22259 -0.76670 v5,v5c,v5x -0.98929 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22258 -0.76670 v5,v5c,v5x -0.98928 -0.22258 -0.76670 :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 1 127 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: -3.3889697 -3.3885300 -3.3884992 -0.0716580 0.3746395 :EIG00006: 0.3746591 0.3786302 0.4693989 0.4694396 2.2955475 :EIG00011: 2.2955518 2.3128100 2.7811685 2.7811843 2.8219790 :EIG00016: 2.9711857 2.9712015 3.3893106 3.3893141 3.4122640 :EIG00021: 4.1923585 5.1679109 5.1679116 5.1797225 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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)= 0.5346 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: -3.2080259 -3.2075301 -3.2075197 -0.0437395 0.5145460 :EIG00006: 0.5145514 0.5190187 0.6455673 0.6455806 2.3073136 :EIG00011: 2.3073154 2.3229067 2.8192333 2.8192377 2.8881763 :EIG00016: 3.0179177 3.0179215 3.4286780 3.4286794 3.4527913 :EIG00021: 4.2309122 5.2221610 5.2221616 5.2352522 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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 -3.4064970 -3.3508720 -3.2276970 -3.1955362 -3.1703014 -0.0716574 -0.0437390 0.3729722 0.3752195 0.3792167 0.4687196 0.4694785 0.5136555 0.5154543 0.5198455 0.6456537 0.6457821 ******************************************************** :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 -3.192567 -3.170131 1.00000000 :BAN00007: 7 -0.074963 0.309305 1.00000000 :BAN00008: 8 -0.047067 0.337316 1.00000000 :BAN00009: 9 0.298399 0.385119 1.00000000 :BAN00010: 10 0.308417 0.437384 1.00000000 :BAN00011: 11 0.377601 0.543646 0.99983898 :BAN00012: 12 0.415257 0.546692 0.99916661 :BAN00013: 13 0.459402 0.566678 0.95305244 :BAN00014: 14 0.471472 0.703213 0.80490645 :BAN00015: 15 0.478530 0.706612 0.23111816 :BAN00016: 16 0.517943 0.724530 0.01191736 :BAN00017: 17 0.566415 1.219349 0.00000000 :BAN00018: 18 0.641673 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498929 0.00000000 :BAN00020: 20 1.112747 1.499810 0.00000000 :BAN00021: 21 1.200770 1.499529 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.)= 0.5407926086 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1998 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004988 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107391 :SUM : SUM OF EIGENVALUES = -8.302470285 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. 2.72857 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192567 -3.170131 1.00000000 :BAN00007: 7 -0.074963 0.309305 1.00000000 :BAN00008: 8 -0.047067 0.337316 1.00000000 :BAN00009: 9 0.298399 0.385119 1.00000000 :BAN00010: 10 0.308417 0.437384 1.00000000 :BAN00011: 11 0.377601 0.543646 0.99983898 :BAN00012: 12 0.415257 0.546692 0.99916661 :BAN00013: 13 0.459402 0.566678 0.95305244 :BAN00014: 14 0.471472 0.703213 0.80490645 :BAN00015: 15 0.478530 0.706612 0.23111816 :BAN00016: 16 0.517943 0.724530 0.01191736 :BAN00017: 17 0.566415 1.219349 0.00000000 :BAN00018: 18 0.641673 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498929 0.00000000 :BAN00020: 20 1.112747 1.499810 0.00000000 :BAN00021: 21 1.200770 1.499529 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.)= 0.5407926086 :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: 0.2112 3.2176 1.9253 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 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 2.9915 -3.2204 0.0004 -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 0.2264 0.3855 1.9248 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014613 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892606 :SUM : SUM OF EIGENVALUES = -8.511248336 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. 2.39574 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 -512.067852609 Ry :2S 001: 2S -59.055447385 Ry :2PP001: 2P* -50.845542526 Ry :2P 001: 2P -49.931327807 Ry :3S 001: 3S -5.867716042 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067480161 Ry :2S 001: 2S -58.963536627 Ry :2PP001: 2P* -50.775894985 Ry :2P 001: 2P -49.859835276 Ry :3S 001: 3S -5.681617501 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 7.211318 0.000000 15215.133876 15222.345195 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.394 0.000 -256.264 -302.658 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492922 DN = 0.523481 TOT = 1.016404 :NTO001: CHARGE SPHERE 1 UP = 13.613860 DN = 11.368461 TOT = 24.982321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493534 DN = 0.524169 TOT = 1.017703 :OTO001: CHARGE SPHERE 1 UP = 13.613636 DN = 11.368662 TOT = 24.982297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002843 DN = 0.0002135 TOT = 0.0004978 :DIS : CHARGE DISTANCE ( 0.000284 for atom 1 spin 1) 0.000996 ****************************************************** * 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 3.022E-05 , 5.696E-03 % :CHARG: CLM CHARGE /ATOM 89.67436 RMS 4.458E-02 , 1.990E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 21 2.00E-01 1.01E+00 3.82E-01 1.90E-01 9.06E-01 1.05E-02 9.39E-05 6.18E-01 22 1.98E-01 9.92E-01 3.82E-01 1.23E-01 1.31E+00 1.12E-02 1.04E-04 6.18E-01 23 1.98E-01 1.00E+00 3.82E-01 7.00E-02 1.07E+00 3.78E-03 3.54E-05 6.18E-01 24 1.98E-01 9.85E-01 3.82E-01 8.60E-02 2.01E-01 2.06E-02 1.99E-04 6.18E-01 25 1.99E-01 9.48E-01 3.82E-01 2.09E-01 1.18E-02 6.59E-02 6.45E-04 6.18E-01 26 2.00E-01 1.03E+00 3.82E-01 1.78E-01 2.00E-01 3.17E-02 3.05E-04 6.18E-01 27 2.00E-01 9.35E-01 3.82E-01 2.86E-01 3.25E-01 7.72E-02 7.95E-04 6.18E-01 28 2.00E-01 1.05E+00 3.82E-01 2.93E-01 2.55E-01 6.51E-02 6.53E-04 6.18E-01 29 1.98E-01 9.10E-01 3.82E-01 4.45E-01 8.26E-01 1.11E-01 1.21E-03 6.18E-01 30 2.00E-01 6.46E-01 4.24E-01 1.42E+00 8.16E-01 4.45E-01 4.43E-03 6.18E-01 31 2.46E-01 -1.00E+00 3.85E-01 -1.00E+01 1.00E+00 7.71E-01 4.97E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1240E+01 0.8684E+00 0.1690E+01 0.1240E+01 :INFO : Number of Memory Steps 10 Skipping 20 :INFO : SLambda= 0.8078097 Max 0.8078097 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.207660E+01 0.000000E+00 1.536650E+01 9.995772E+00 1.975133E+01 0.000000E+00 2 2.123861E-03 0.000000E+00 1.561380E-03 4.046414E-03 5.792371E-03 0.000000E+00 3 1.619406E-04 0.000000E+00 1.800130E-04 1.553580E-04 2.811916E-04 0.000000E+00 4 1.619365E-05 0.000000E+00 1.653372E-05 1.590049E-05 3.066704E-05 0.000000E+00 5 7.306932E-06 0.000000E+00 6.033012E-06 8.241930E-06 1.463437E-05 0.000000E+00 6 1.532198E-06 0.000000E+00 1.371296E-06 1.742773E-06 2.840169E-06 0.000000E+00 7 4.951714E-07 0.000000E+00 5.874126E-07 4.428702E-07 8.410399E-07 0.000000E+00 8 1.122039E-07 0.000000E+00 8.877590E-08 2.264168E-07 7.731328E-09 0.000000E+00 9 5.191958E-08 0.000000E+00 1.891978E-08 8.295833E-08 1.370494E-07 0.000000E+00 10 3.293812E-09 0.000000E+00 1.692819E-09 6.751547E-09 3.358073E-07 0.000000E+00 :INFO : Singular value 1.975E+01 Weight 1.000E+00 Projection 7.725E-04 :INFO : Singular value 5.885E-03 Weight 9.720E-01 Projection -3.333E-03 :INFO : Singular value 2.821E-04 Weight 7.376E-02 Projection -1.741E-03 :INFO : Singular value 3.041E-05 Weight 9.248E-04 Projection -1.904E-05 :INFO : Singular value 1.458E-05 Weight 2.127E-04 Projection -2.898E-06 :INFO : Singular value 2.832E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.428E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.355E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.368E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.707E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.05/10 = 20.47 % :TRUST: Step 2.53E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 10/8 RESCALE 112.41 RED 0.38 PRED 0.38 NEXT 0.12 :DIRP : |MSR1|= 1.903E-03 |PRATT|= 1.669E-03 ANGLE= 10.4 DEGREES :DIRQ : |MSR1|= 2.398E-03 |PRATT|= 1.785E-03 ANGLE= 7.3 DEGREES :DIRT : |MSR1|= 3.061E-03 |PRATT|= 2.443E-03 ANGLE= 9.9 DEGREES :MIX : MSE1 REGULARIZATION: 1.00E-03 GREED: 0.3000 Newton 1.00 1.253 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524145 TOT = 1.017692 :CTO001: CHARGE SPHERE 1 UP = 13.613961 DN = 11.368347 TOT = 24.982308 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24561 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719776E-02 1.081E-06 8.373E-07 :PUP002: 0 -1 -1 1.83698587E-04 4.742E-07 3.619E-07 :PUP003: 1 0 -1 1.83647980E-04 4.535E-07 4.160E-07 :PUP004: 1 -1 0 1.82095461E-04 5.594E-07 5.307E-07 :PUP005: 0 0 -2 -1.87496425E-03 -2.001E-07 -2.395E-07 :PUP006: 0 -2 0 -1.87541351E-03 -1.406E-07 -1.793E-07 :PUP007: 2 0 0 -1.87506708E-03 -7.858E-08 -8.301E-08 :PUP008: 1 -1 -2 -3.46351870E-03 -3.845E-07 -4.627E-07 :PUP009: 1 -2 -1 -3.46393899E-03 -3.457E-07 -4.225E-07 :PUP010: 2 -1 -1 -3.46400123E-03 -3.662E-07 -4.231E-07 :PUP011: 0 -2 -2 -3.56950576E-04 -1.750E-07 -1.673E-07 :PUP012: 2 0 -2 -3.56996352E-04 -1.724E-07 -1.782E-07 :PDN001: 0 0 0 1.98449660E-02 -1.036E-06 -1.062E-06 :PDN002: 0 -1 -1 -1.67901244E-03 -1.193E-07 -4.451E-08 :PDN003: 1 0 -1 -1.67750699E-03 1.431E-07 2.947E-07 :PDN004: 1 -1 0 -1.67726618E-03 2.072E-07 3.677E-07 :PDN005: 0 0 -2 -1.63957773E-03 7.192E-07 4.931E-07 :PDN006: 0 -2 0 -1.63955307E-03 6.955E-07 4.695E-07 :PDN007: 2 0 0 -1.63885844E-03 8.292E-07 6.298E-07 :PDN008: 1 -1 -2 -1.51154218E-03 -4.616E-07 -5.041E-07 :PDN009: 1 -2 -1 -1.51177045E-03 -4.331E-07 -4.730E-07 :PDN010: 2 -1 -1 -1.51133262E-03 -3.461E-07 -3.729E-07 :PDN011: 0 -2 -2 -7.22715435E-05 -1.622E-07 -1.301E-07 :PDN012: 2 0 -2 -7.24260762E-05 -1.919E-07 -1.607E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693210 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|| 1.00 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 = 0.00814 *10**21 V / m**2 V20 TOT/SRF= 0.00705 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 -0.00407 0.00000 0.00000 -0.00407 0.00000 0.00000 0.00000 -0.00407 0.00000 0.00000 -0.00407 0.00000 0.00000 0.00000 0.00814 0.00000 0.00000 0.00814 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 0.3487419E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700702E-03 :DEN : DENSITY INTEGRAL = -1069.42623260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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: -3.3889706 -3.3885340 -3.3884946 -0.0716644 0.3746283 :EIG00006: 0.3746535 0.3786219 0.4694027 0.4694553 2.2955396 :EIG00011: 2.2955453 2.3128026 2.7811625 2.7811829 2.8219739 :EIG00016: 2.9711796 2.9711998 3.3893017 3.3893063 3.4122560 :EIG00021: 4.1923513 5.1679027 5.1679036 5.1797144 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2079804 -3.2074867 -3.2074717 -0.0437271 0.5145898 :EIG00006: 0.5145975 0.5190638 0.6455938 0.6456136 2.3073236 :EIG00011: 2.3073257 2.3229166 2.8192428 2.8192493 2.8881944 :EIG00016: 3.0179306 3.0179368 3.4286997 3.4287015 3.4528125 :EIG00021: 4.2309278 5.2221791 5.2221797 5.2352706 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390142 -3.4065007 -3.3508674 -3.2276547 -3.1954971 -3.1702536 -0.0716638 -0.0437265 0.3729620 0.3752141 0.3792071 0.4687241 0.4694942 0.5136996 0.5155000 0.5198900 0.6456812 0.6458141 ******************************************************** :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 -3.192520 -3.170084 1.00000000 :BAN00007: 7 -0.074969 0.309295 1.00000000 :BAN00008: 8 -0.047054 0.337306 1.00000000 :BAN00009: 9 0.298392 0.385117 1.00000000 :BAN00010: 10 0.308409 0.437421 1.00000000 :BAN00011: 11 0.377590 0.543634 0.99984017 :BAN00012: 12 0.415263 0.546691 0.99916944 :BAN00013: 13 0.459438 0.566671 0.95308403 :BAN00014: 14 0.471480 0.703262 0.80489496 :BAN00015: 15 0.478564 0.706666 0.23113041 :BAN00016: 16 0.517987 0.724582 0.01188344 :BAN00017: 17 0.566441 1.219341 0.00000000 :BAN00018: 18 0.641704 1.233172 0.00000000 :BAN00019: 19 1.058480 1.498924 0.00000000 :BAN00020: 20 1.112775 1.499803 0.00000000 :BAN00021: 21 1.200764 1.499551 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.)= 0.5407971555 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006185 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107506 :SUM : SUM OF EIGENVALUES = -8.302418142 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.16 in Band of energy 0.55434 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. 2.72860 in Band of energy 0.60561 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192520 -3.170084 1.00000000 :BAN00007: 7 -0.074969 0.309295 1.00000000 :BAN00008: 8 -0.047054 0.337306 1.00000000 :BAN00009: 9 0.298392 0.385117 1.00000000 :BAN00010: 10 0.308409 0.437421 1.00000000 :BAN00011: 11 0.377590 0.543634 0.99984017 :BAN00012: 12 0.415263 0.546691 0.99916944 :BAN00013: 13 0.459438 0.566671 0.95308403 :BAN00014: 14 0.471480 0.703262 0.80489496 :BAN00015: 15 0.478564 0.706666 0.23113041 :BAN00016: 16 0.517987 0.724582 0.01188344 :BAN00017: 17 0.566441 1.219341 0.00000000 :BAN00018: 18 0.641704 1.233172 0.00000000 :BAN00019: 19 1.058480 1.498924 0.00000000 :BAN00020: 20 1.112775 1.499803 0.00000000 :BAN00021: 21 1.200764 1.499551 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.)= 0.5407971555 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3855 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.013941 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892496 :SUM : SUM OF EIGENVALUES = -8.511086794 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. 2.39584 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 -512.067856003 Ry :2S 001: 2S -59.055433845 Ry :2PP001: 2P* -50.845529690 Ry :2P 001: 2P -49.931314914 Ry :3S 001: 3S -5.867715574 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067482986 Ry :2S 001: 2S -58.963500580 Ry :2PP001: 2P* -50.775864923 Ry :2P 001: 2P -49.859804715 Ry :3S 001: 3S -5.681570269 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 7.211369 0.000000 15215.134089 15222.345458 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.408 0.000 -256.332 -302.740 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523491 TOT = 1.016419 :NTO001: CHARGE SPHERE 1 UP = 13.613969 DN = 11.368339 TOT = 24.982308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493547 DN = 0.524145 TOT = 1.017692 :OTO001: CHARGE SPHERE 1 UP = 13.613961 DN = 11.368347 TOT = 24.982308 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000700 DN = 0.0000660 TOT = 0.0001361 :DIS : CHARGE DISTANCE ( 0.000070 for atom 1 spin 1) 0.000272 ****************************************************** * 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 3.109E-06 , 5.860E-04 % :CHARG: CLM CHARGE /ATOM 89.67434 RMS 2.976E-03 , 1.328E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 23 1.98E-01 1.00E+00 3.82E-01 7.00E-02 1.07E+00 3.78E-03 3.54E-05 6.18E-01 24 1.98E-01 9.85E-01 3.82E-01 8.60E-02 2.01E-01 2.06E-02 1.99E-04 6.18E-01 25 1.99E-01 9.48E-01 3.82E-01 2.09E-01 1.18E-02 6.59E-02 6.45E-04 6.18E-01 26 2.00E-01 1.03E+00 3.82E-01 1.78E-01 2.00E-01 3.17E-02 3.05E-04 6.18E-01 27 2.00E-01 9.35E-01 3.82E-01 2.86E-01 3.25E-01 7.72E-02 7.95E-04 6.18E-01 28 2.00E-01 1.05E+00 3.82E-01 2.93E-01 2.55E-01 6.51E-02 6.53E-04 6.18E-01 29 1.98E-01 9.10E-01 3.82E-01 4.45E-01 8.26E-01 1.11E-01 1.21E-03 6.18E-01 30 2.00E-01 6.46E-01 4.24E-01 1.42E+00 8.16E-01 4.45E-01 4.43E-03 6.18E-01 31 2.46E-01 3.78E-01 3.85E-01 2.53E+00 8.08E-01 7.71E-01 4.97E-03 6.18E-01 32 3.00E-01 -1.00E+00 1.22E-01 -1.00E+01 1.00E+00 1.25E+00 3.06E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1249E+01 0.8712E+00 0.1502E+01 0.1249E+01 :INFO : Number of Memory Steps 9 Skipping 22 :INFO : SLambda= 0.6780388 Max 0.6780388 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.097164E+01 0.000000E+00 1.403554E+01 8.992971E+00 1.643215E+01 0.000000E+00 2 3.993364E-03 0.000000E+00 2.623057E-03 6.599453E-03 9.319010E-03 0.000000E+00 3 3.079319E-04 0.000000E+00 2.683245E-04 4.163182E-04 6.336145E-04 0.000000E+00 4 7.850620E-06 0.000000E+00 8.899912E-06 6.823818E-06 1.277522E-05 0.000000E+00 5 4.599421E-06 0.000000E+00 4.109980E-06 4.986710E-06 8.346274E-06 0.000000E+00 6 7.550809E-07 4.275140E-08 8.126074E-07 1.035719E-06 1.560907E-06 0.000000E+00 7 7.550809E-07 -4.275140E-08 6.594752E-07 6.349738E-07 1.104818E-06 0.000000E+00 8 1.231556E-07 0.000000E+00 1.188142E-07 1.396257E-07 2.264982E-07 0.000000E+00 9 2.557616E-09 0.000000E+00 7.721443E-10 2.008177E-08 2.122524E-08 0.000000E+00 :INFO : Singular value 1.643E+01 Weight 1.000E+00 Projection 2.267E-08 :INFO : Singular value 9.343E-03 Weight 9.908E-01 Projection -9.472E-04 :INFO : Singular value 6.344E-04 Weight 3.323E-01 Projection -2.869E-03 :INFO : Singular value 1.277E-05 Weight 2.017E-04 Projection -4.395E-06 :INFO : Singular value 8.344E-06 Weight 8.607E-05 Projection -1.038E-06 :INFO : Singular value 1.584E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.088E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.265E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.117E-08 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.32/9 = 25.82 % :TRUST: Step 3.52E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 109.75 RED 0.09 PRED 0.12 NEXT 0.72 :DIRP : |MSR1|= 9.836E-05 |PRATT|= 1.676E-04 ANGLE= 15.7 DEGREES :DIRQ : |MSR1|= 6.195E-05 |PRATT|= 1.191E-04 ANGLE= 5.3 DEGREES :DIRT : |MSR1|= 1.162E-04 |PRATT|= 2.056E-04 ANGLE= 13.7 DEGREES :MIX : MSD1 REGULARIZATION: 8.99E-04 GREED: 0.3000 Newton 1.00 0.565 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524146 TOT = 1.017693 :CTO001: CHARGE SPHERE 1 UP = 13.613964 DN = 11.368343 TOT = 24.982307 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24562 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719831E-02 5.592E-09 -3.094E-08 :PUP002: 0 -1 -1 1.83668510E-04 -3.008E-08 -5.450E-08 :PUP003: 1 0 -1 1.83612897E-04 -3.508E-08 -6.390E-08 :PUP004: 1 -1 0 1.82062178E-04 -3.328E-08 -6.046E-08 :PUP005: 0 0 -2 -1.87500457E-03 -4.032E-08 -7.104E-08 :PUP006: 0 -2 0 -1.87545260E-03 -3.909E-08 -6.869E-08 :PUP007: 2 0 0 -1.87510987E-03 -4.279E-08 -7.559E-08 :PUP008: 1 -1 -2 -3.46359124E-03 -7.254E-08 -1.266E-07 :PUP009: 1 -2 -1 -3.46401056E-03 -7.157E-08 -1.247E-07 :PUP010: 2 -1 -1 -3.46407577E-03 -7.454E-08 -1.302E-07 :PUP011: 0 -2 -2 -3.56964533E-04 -1.396E-08 -2.542E-08 :PUP012: 2 0 -2 -3.57005722E-04 -9.369E-09 -1.684E-08 :PDN001: 0 0 0 1.98450114E-02 4.542E-08 5.586E-08 :PDN002: 0 -1 -1 -1.67904507E-03 -3.263E-08 -6.245E-08 :PDN003: 1 0 -1 -1.67755655E-03 -4.957E-08 -9.252E-08 :PDN004: 1 -1 0 -1.67731371E-03 -4.754E-08 -8.933E-08 :PDN005: 0 0 -2 -1.63959642E-03 -1.869E-08 -3.024E-08 :PDN006: 0 -2 0 -1.63957164E-03 -1.856E-08 -3.017E-08 :PDN007: 2 0 0 -1.63888459E-03 -2.615E-08 -4.367E-08 :PDN008: 1 -1 -2 -1.51157752E-03 -3.534E-08 -6.083E-08 :PDN009: 1 -2 -1 -1.51180325E-03 -3.280E-08 -5.690E-08 :PDN010: 2 -1 -1 -1.51136468E-03 -3.206E-08 -5.622E-08 :PDN011: 0 -2 -2 -7.22803420E-05 -8.798E-09 -1.542E-08 :PDN012: 2 0 -2 -7.24277582E-05 -1.682E-09 -3.277E-09 :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 --------- :ITE033: 33. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = 0.00792 *10**21 V / m**2 V20 TOT/SRF= 0.00686 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 -0.00396 0.00000 0.00000 -0.00396 0.00000 0.00000 0.00000 -0.00396 0.00000 0.00000 -0.00396 0.00000 0.00000 0.00000 0.00792 0.00000 0.00000 0.00792 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 0.3487493E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700735E-03 :DEN : DENSITY INTEGRAL = -1069.42609486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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: -3.3889680 -3.3885312 -3.3884922 -0.0716620 0.3746315 :EIG00006: 0.3746565 0.3786250 0.4694062 0.4694583 2.2955418 :EIG00011: 2.2955475 2.3128048 2.7811649 2.7811850 2.8219764 :EIG00016: 2.9711819 2.9712019 3.3893038 3.3893083 3.4122581 :EIG00021: 4.1923535 5.1679052 5.1679061 5.1797169 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 126 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: -3.2079768 -3.2074829 -3.2074684 -0.0437254 0.5145938 :EIG00006: 0.5146012 0.5190676 0.6455977 0.6456170 2.3073251 :EIG00011: 2.3073272 2.3229181 2.8192445 2.8192509 2.8881965 :EIG00016: 3.0179324 3.0179385 3.4287014 3.4287032 3.4528143 :EIG00021: 4.2309294 5.2221811 5.2221817 5.2352725 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390117 -3.4064977 -3.3508650 -3.2276514 -3.1954932 -3.1702503 -0.0716614 -0.0437248 0.3729653 0.3752171 0.3792103 0.4687276 0.4694972 0.5137035 0.5155037 0.5198939 0.6456851 0.6458176 ******************************************************** :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 -3.192516 -3.170080 1.00000000 :BAN00007: 7 -0.074967 0.309298 1.00000000 :BAN00008: 8 -0.047053 0.337309 1.00000000 :BAN00009: 9 0.298395 0.385120 1.00000000 :BAN00010: 10 0.308412 0.437425 1.00000000 :BAN00011: 11 0.377593 0.543638 0.99984011 :BAN00012: 12 0.415266 0.546693 0.99916929 :BAN00013: 13 0.459441 0.566674 0.95308098 :BAN00014: 14 0.471483 0.703267 0.80489050 :BAN00015: 15 0.478567 0.706669 0.23112891 :BAN00016: 16 0.517991 0.724586 0.01188228 :BAN00017: 17 0.566445 1.219344 0.00000000 :BAN00018: 18 0.641708 1.233174 0.00000000 :BAN00019: 19 1.058482 1.498927 0.00000000 :BAN00020: 20 1.112777 1.499805 0.00000000 :BAN00021: 21 1.200766 1.499553 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.)= 0.5407995905 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006130 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107500 :SUM : SUM OF EIGENVALUES = -8.302398795 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192516 -3.170080 1.00000000 :BAN00007: 7 -0.074967 0.309298 1.00000000 :BAN00008: 8 -0.047053 0.337309 1.00000000 :BAN00009: 9 0.298395 0.385120 1.00000000 :BAN00010: 10 0.308412 0.437425 1.00000000 :BAN00011: 11 0.377593 0.543638 0.99984011 :BAN00012: 12 0.415266 0.546693 0.99916929 :BAN00013: 13 0.459441 0.566674 0.95308098 :BAN00014: 14 0.471483 0.703267 0.80489050 :BAN00015: 15 0.478567 0.706669 0.23112891 :BAN00016: 16 0.517991 0.724586 0.01188228 :BAN00017: 17 0.566445 1.219344 0.00000000 :BAN00018: 18 0.641708 1.233174 0.00000000 :BAN00019: 19 1.058482 1.498927 0.00000000 :BAN00020: 20 1.112777 1.499805 0.00000000 :BAN00021: 21 1.200766 1.499553 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.)= 0.5407995905 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014015 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892493 :SUM : SUM OF EIGENVALUES = -8.511069220 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. 2.39585 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 -512.067893958 Ry :2S 001: 2S -59.055445505 Ry :2PP001: 2P* -50.845544659 Ry :2P 001: 2P -49.931329594 Ry :3S 001: 3S -5.867712913 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067520976 Ry :2S 001: 2S -58.963511831 Ry :2PP001: 2P* -50.775879607 Ry :2P 001: 2P -49.859819099 Ry :3S 001: 3S -5.681566605 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 7.211370 0.000000 15215.134619 15222.345989 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.410 0.000 -256.332 -302.742 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523492 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613961 DN = 11.368335 TOT = 24.982296 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493547 DN = 0.524146 TOT = 1.017693 :OTO001: CHARGE SPHERE 1 UP = 13.613964 DN = 11.368343 TOT = 24.982307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000209 DN = 0.0000240 TOT = 0.0000449 :DIS : CHARGE DISTANCE ( 0.000024 for atom 1 spin 2) 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 0.52131 RMS 5.769E-06 , 1.087E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.172E-03 , 5.232E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 25 1.99E-01 9.48E-01 3.82E-01 2.09E-01 1.18E-02 6.59E-02 6.45E-04 6.18E-01 26 2.00E-01 1.03E+00 3.82E-01 1.78E-01 2.00E-01 3.17E-02 3.05E-04 6.18E-01 27 2.00E-01 9.35E-01 3.82E-01 2.86E-01 3.25E-01 7.72E-02 7.95E-04 6.18E-01 28 2.00E-01 1.05E+00 3.82E-01 2.93E-01 2.55E-01 6.51E-02 6.53E-04 6.18E-01 29 1.98E-01 9.10E-01 3.82E-01 4.45E-01 8.26E-01 1.11E-01 1.21E-03 6.18E-01 30 2.00E-01 6.46E-01 4.24E-01 1.42E+00 8.16E-01 4.45E-01 4.43E-03 6.18E-01 31 2.46E-01 3.78E-01 3.85E-01 2.53E+00 8.08E-01 7.71E-01 4.97E-03 6.18E-01 32 3.00E-01 8.51E-02 1.22E-01 3.52E+00 6.78E-01 1.25E+00 3.06E-03 1.00E+00 33 3.00E-01 -1.00E+00 7.22E-01 -1.00E+01 1.00E+00 5.65E-01 1.16E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1187E+01 0.8196E+00 0.1383E+01 0.1256E+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : SLambda= 1.0170582 Max 1.0170582 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.571389E+00 0.000000E+00 1.110313E+01 7.041483E+00 1.574194E+01 0.000000E+00 2 8.682435E-03 1.832955E-02 1.758751E-01 9.564981E-01 9.886325E-01 0.000000E+00 3 8.682435E-03 -1.832955E-02 7.950510E-04 2.002208E-03 4.676300E-03 0.000000E+00 4 9.271855E-06 0.000000E+00 1.249774E-05 8.586537E-06 1.649502E-05 0.000000E+00 5 4.525417E-06 0.000000E+00 3.791544E-06 4.533388E-06 9.385677E-06 0.000000E+00 6 3.107399E-06 0.000000E+00 2.822391E-06 2.544597E-06 5.624073E-06 0.000000E+00 7 6.876459E-07 0.000000E+00 6.480559E-07 7.258055E-07 1.422512E-06 0.000000E+00 8 3.071175E-09 0.000000E+00 9.322167E-10 1.947102E-08 2.088463E-08 0.000000E+00 :INFO : Singular value 1.575E+01 Weight 1.000E+00 Projection -8.296E-06 :INFO : Singular value 9.892E-01 Weight 1.000E+00 Projection -1.330E-04 :INFO : Singular value 4.699E-03 Weight 9.780E-01 Projection -3.889E-03 :INFO : Singular value 1.646E-05 Weight 5.462E-04 Projection -1.088E-05 :INFO : Singular value 9.372E-06 Weight 1.771E-04 Projection -3.825E-06 :INFO : Singular value 5.635E-06 Weight 6.404E-05 Projection 1.337E-06 :INFO : Singular value 1.417E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.088E-08 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.98/8 = 37.24 % :TRUST: Step 2.56E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 97.61 RED 1.47 PRED 0.72 NEXT 0.30 :DIRP : |MSR1|= 1.466E-04 |PRATT|= 2.766E-04 ANGLE= 10.2 DEGREES :DIRQ : |MSR1|= 3.994E-05 |PRATT|= 4.692E-05 ANGLE= 38.9 DEGREES :DIRT : |MSR1|= 1.519E-04 |PRATT|= 2.806E-04 ANGLE= 14.0 DEGREES :MIX : MSE1 REGULARIZATION: 7.04E-04 GREED: 0.2760 Newton 1.00 0.541 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493549 DN = 0.524150 TOT = 1.017698 :CTO001: CHARGE SPHERE 1 UP = 13.613961 DN = 11.368341 TOT = 24.982302 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24562 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10720702E-02 8.705E-08 1.755E-07 :PUP002: 0 -1 -1 1.83638829E-04 -2.968E-08 -4.579E-08 :PUP003: 1 0 -1 1.83580955E-04 -3.194E-08 -4.613E-08 :PUP004: 1 -1 0 1.82031449E-04 -3.073E-08 -4.460E-08 :PUP005: 0 0 -2 -1.87504267E-03 -3.810E-08 -4.774E-08 :PUP006: 0 -2 0 -1.87548982E-03 -3.722E-08 -4.660E-08 :PUP007: 2 0 0 -1.87514915E-03 -3.929E-08 -4.772E-08 :PUP008: 1 -1 -2 -3.46366016E-03 -6.892E-08 -8.235E-08 :PUP009: 1 -2 -1 -3.46407876E-03 -6.820E-08 -8.146E-08 :PUP010: 2 -1 -1 -3.46414590E-03 -7.013E-08 -8.299E-08 :PUP011: 0 -2 -2 -3.56975647E-04 -1.111E-08 -1.192E-08 :PUP012: 2 0 -2 -3.57013783E-04 -8.061E-09 -9.226E-09 :PDN001: 0 0 0 1.98451269E-02 1.155E-07 2.376E-07 :PDN002: 0 -1 -1 -1.67908286E-03 -3.778E-08 -7.645E-08 :PDN003: 1 0 -1 -1.67760530E-03 -4.874E-08 -8.154E-08 :PDN004: 1 -1 0 -1.67736046E-03 -4.675E-08 -8.052E-08 :PDN005: 0 0 -2 -1.63961845E-03 -2.203E-08 -2.588E-08 :PDN006: 0 -2 0 -1.63959341E-03 -2.177E-08 -2.597E-08 :PDN007: 2 0 0 -1.63891092E-03 -2.632E-08 -2.779E-08 :PDN008: 1 -1 -2 -1.51161043E-03 -3.291E-08 -3.602E-08 :PDN009: 1 -2 -1 -1.51183348E-03 -3.023E-08 -3.458E-08 :PDN010: 2 -1 -1 -1.51139320E-03 -2.852E-08 -3.335E-08 :PDN011: 0 -2 -2 -7.22872570E-05 -6.915E-09 -5.871E-09 :PDN012: 2 0 -2 -7.24291449E-05 -1.387E-09 -2.855E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693631 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|| 1.00 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 = 0.00778 *10**21 V / m**2 V20 TOT/SRF= 0.00674 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 -0.00389 0.00000 0.00000 -0.00389 0.00000 0.00000 0.00000 -0.00389 0.00000 0.00000 -0.00389 0.00000 0.00000 0.00000 0.00778 0.00000 0.00000 0.00778 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 0.3487548E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700759E-03 :DEN : DENSITY INTEGRAL = -1069.42599005 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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 1 129 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: -3.3889661 -3.3885293 -3.3884904 -0.0716586 0.3746343 :EIG00006: 0.3746591 0.3786277 0.4694090 0.4694609 2.2955453 :EIG00011: 2.2955509 2.3128082 2.7811682 2.7811883 2.8219798 :EIG00016: 2.9711852 2.9712051 3.3893068 3.3893113 3.4122611 :EIG00021: 4.1923567 5.1679089 5.1679097 5.1797205 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2079746 -3.2074806 -3.2074663 -0.0437225 0.5145967 :EIG00006: 0.5146040 0.5190705 0.6456006 0.6456197 2.3073280 :EIG00011: 2.3073300 2.3229210 2.8192473 2.8192536 2.8881993 :EIG00016: 3.0179352 3.0179412 3.4287040 3.4287057 3.4528169 :EIG00021: 4.2309322 5.2221841 5.2221847 5.2352755 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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 -3.4064956 -3.3508632 -3.2276493 -3.1954908 -3.1702481 -0.0716580 -0.0437219 0.3729680 0.3752197 0.3792130 0.4687304 0.4694997 0.5137064 0.5155065 0.5198968 0.6456879 0.6458203 ******************************************************** :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 -0.074963 0.309301 1.00000000 :BAN00008: 8 -0.047050 0.337312 1.00000000 :BAN00009: 9 0.298398 0.385123 1.00000000 :BAN00010: 10 0.308415 0.437427 1.00000000 :BAN00011: 11 0.377596 0.543640 0.99984015 :BAN00012: 12 0.415269 0.546696 0.99916948 :BAN00013: 13 0.459444 0.566677 0.95308378 :BAN00014: 14 0.471486 0.703269 0.80489399 :BAN00015: 15 0.478570 0.706672 0.23113010 :BAN00016: 16 0.517994 0.724589 0.01188250 :BAN00017: 17 0.566448 1.219347 0.00000000 :BAN00018: 18 0.641710 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112780 1.499808 0.00000000 :BAN00021: 21 1.200770 1.499555 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.)= 0.5408027319 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006098 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107506 :SUM : SUM OF EIGENVALUES = -8.302375011 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192514 -3.170078 1.00000000 :BAN00007: 7 -0.074963 0.309301 1.00000000 :BAN00008: 8 -0.047050 0.337312 1.00000000 :BAN00009: 9 0.298398 0.385123 1.00000000 :BAN00010: 10 0.308415 0.437427 1.00000000 :BAN00011: 11 0.377596 0.543640 0.99984015 :BAN00012: 12 0.415269 0.546696 0.99916948 :BAN00013: 13 0.459444 0.566677 0.95308378 :BAN00014: 14 0.471486 0.703269 0.80489399 :BAN00015: 15 0.478570 0.706672 0.23113010 :BAN00016: 16 0.517994 0.724589 0.01188250 :BAN00017: 17 0.566448 1.219347 0.00000000 :BAN00018: 18 0.641710 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112780 1.499808 0.00000000 :BAN00021: 21 1.200770 1.499555 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.)= 0.5408027319 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014051 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892494 :SUM : SUM OF EIGENVALUES = -8.511053548 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. 2.39585 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 -512.067922567 Ry :2S 001: 2S -59.055454693 Ry :2PP001: 2P* -50.845556296 Ry :2P 001: 2P -49.931341017 Ry :3S 001: 3S -5.867711036 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067549621 Ry :2S 001: 2S -58.963520869 Ry :2PP001: 2P* -50.775891153 Ry :2P 001: 2P -49.859830427 Ry :3S 001: 3S -5.681564324 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 7.211367 0.000000 15215.135024 15222.346391 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.411 0.000 -256.332 -302.742 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523492 TOT = 1.016420 :NTO001: CHARGE SPHERE 1 UP = 13.613968 DN = 11.368336 TOT = 24.982304 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493549 DN = 0.524150 TOT = 1.017698 :OTO001: CHARGE SPHERE 1 UP = 13.613961 DN = 11.368341 TOT = 24.982302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000187 DN = 0.0000164 TOT = 0.0000351 :DIS : CHARGE DISTANCE ( 0.000019 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 1.981E-06 , 3.733E-04 % :CHARG: CLM CHARGE /ATOM 89.67430 RMS 1.092E-03 , 4.877E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 26 2.00E-01 1.03E+00 3.82E-01 1.78E-01 2.00E-01 3.17E-02 3.05E-04 6.18E-01 27 2.00E-01 9.35E-01 3.82E-01 2.86E-01 3.25E-01 7.72E-02 7.95E-04 6.18E-01 28 2.00E-01 1.05E+00 3.82E-01 2.93E-01 2.55E-01 6.51E-02 6.53E-04 6.18E-01 29 1.98E-01 9.10E-01 3.82E-01 4.45E-01 8.26E-01 1.11E-01 1.21E-03 6.18E-01 30 2.00E-01 6.46E-01 4.24E-01 1.42E+00 8.16E-01 4.45E-01 4.43E-03 6.18E-01 31 2.46E-01 3.78E-01 3.85E-01 2.53E+00 8.08E-01 7.71E-01 4.97E-03 6.18E-01 32 3.00E-01 8.51E-02 1.22E-01 3.52E+00 6.78E-01 1.25E+00 3.06E-03 1.00E+00 33 3.00E-01 1.47E+00 7.22E-01 2.56E+00 1.02E+00 5.65E-01 1.16E-04 1.00E+00 34 2.76E-01 -1.00E+00 3.00E-01 -1.00E+01 1.00E+00 5.41E-01 1.52E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1196E+01 0.9309E+00 0.1831E+01 0.1285E+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : SLambda= 1.1040576 Max 1.1040576 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.526100E+00 0.000000E+00 9.911695E+00 6.003957E+00 1.430860E+01 0.000000E+00 2 1.461045E+00 0.000000E+00 1.520674E+00 1.684141E+00 3.286549E+00 0.000000E+00 3 6.804655E-02 0.000000E+00 1.319991E-02 3.118627E-01 4.022621E-01 0.000000E+00 4 3.041353E-05 0.000000E+00 3.185737E-05 3.092442E-05 6.496565E-05 0.000000E+00 5 4.221094E-06 0.000000E+00 3.391677E-06 5.742158E-06 1.182149E-05 0.000000E+00 6 3.022566E-08 0.000000E+00 2.037951E-06 1.767385E-06 8.361483E-08 0.000000E+00 7 7.886448E-07 0.000000E+00 6.027870E-07 9.060919E-07 1.882517E-06 0.000000E+00 8 1.936506E-06 0.000000E+00 2.806431E-08 4.974885E-08 4.235583E-06 0.000000E+00 :INFO : Singular value 1.432E+01 Weight 1.000E+00 Projection 6.434E-06 :INFO : Singular value 3.344E+00 Weight 1.000E+00 Projection -3.696E-05 :INFO : Singular value 3.952E-01 Weight 1.000E+00 Projection -9.191E-05 :INFO : Singular value 6.507E-05 Weight 1.161E-02 Projection 1.209E-04 :INFO : Singular value 1.182E-05 Weight 3.877E-04 Projection 2.635E-06 :INFO : Singular value 4.236E-06 Weight 4.977E-05 Projection -7.130E-07 :INFO : Singular value 1.881E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 8.353E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.01/8 = 37.65 % :TRUST: Step 3.87E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 87.41 RED 0.38 PRED 0.30 NEXT 0.62 :DIRP : |MSR1|= 1.637E-05 |PRATT|= 8.506E-05 ANGLE= 35.2 DEGREES :DIRQ : |MSR1|= 2.055E-05 |PRATT|= 4.373E-05 ANGLE= 21.2 DEGREES :DIRT : |MSR1|= 2.627E-05 |PRATT|= 9.564E-05 ANGLE= 38.2 DEGREES :MIX : MSE1 REGULARIZATION: 6.00E-04 GREED: 0.3000 Newton 1.00 0.275 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493548 DN = 0.524150 TOT = 1.017698 :CTO001: CHARGE SPHERE 1 UP = 13.613964 DN = 11.368338 TOT = 24.982302 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24563 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10720551E-02 -1.507E-08 -9.645E-08 :PUP002: 0 -1 -1 1.83630948E-04 -7.881E-09 -2.192E-08 :PUP003: 1 0 -1 1.83573961E-04 -6.994E-09 -1.760E-08 :PUP004: 1 -1 0 1.82024881E-04 -6.567E-09 -1.745E-08 :PUP005: 0 0 -2 -1.87504539E-03 -2.720E-09 3.782E-09 :PUP006: 0 -2 0 -1.87549222E-03 -2.401E-09 4.066E-09 :PUP007: 2 0 0 -1.87515101E-03 -1.855E-09 6.201E-09 :PUP008: 1 -1 -2 -3.46366249E-03 -2.327E-09 1.531E-08 :PUP009: 1 -2 -1 -3.46408088E-03 -2.114E-09 1.548E-08 :PUP010: 2 -1 -1 -3.46414798E-03 -2.076E-09 1.643E-08 :PUP011: 0 -2 -2 -3.56976567E-04 -9.204E-10 1.623E-09 :PUP012: 2 0 -2 -3.57014734E-04 -9.513E-10 5.172E-10 :PDN001: 0 0 0 1.98451277E-02 8.443E-10 -3.564E-08 :PDN002: 0 -1 -1 -1.67909838E-03 -1.553E-08 -3.723E-08 :PDN003: 1 0 -1 -1.67761809E-03 -1.279E-08 -2.704E-08 :PDN004: 1 -1 0 -1.67737336E-03 -1.290E-08 -2.818E-08 :PDN005: 0 0 -2 -1.63961571E-03 2.748E-09 8.176E-09 :PDN006: 0 -2 0 -1.63959083E-03 2.585E-09 7.866E-09 :PDN007: 2 0 0 -1.63890695E-03 3.965E-09 1.283E-08 :PDN008: 1 -1 -2 -1.51161096E-03 -5.314E-10 1.125E-08 :PDN009: 1 -2 -1 -1.51183420E-03 -7.208E-10 1.008E-08 :PDN010: 2 -1 -1 -1.51139364E-03 -4.442E-10 1.034E-08 :PDN011: 0 -2 -2 -7.22873619E-05 -1.050E-10 2.966E-09 :PDN012: 2 0 -2 -7.24300403E-05 -8.954E-10 -6.030E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693206 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|| 1.00 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 = 0.00783 *10**21 V / m**2 V20 TOT/SRF= 0.00678 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 0.00783 0.00000 0.00000 0.00783 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 0.3487543E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700741E-03 :DEN : DENSITY INTEGRAL = -1069.42600538 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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: -3.3889663 -3.3885295 -3.3884906 -0.0716586 0.3746340 :EIG00006: 0.3746589 0.3786274 0.4694088 0.4694608 2.2955452 :EIG00011: 2.2955508 2.3128082 2.7811681 2.7811882 2.8219796 :EIG00016: 2.9711851 2.9712051 3.3893067 3.3893112 3.4122610 :EIG00021: 4.1923565 5.1679084 5.1679093 5.1797200 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 127 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: -3.2079742 -3.2074802 -3.2074658 -0.0437226 0.5145970 :EIG00006: 0.5146043 0.5190708 0.6456008 0.6456199 2.3073278 :EIG00011: 2.3073299 2.3229208 2.8192471 2.8192535 2.8881992 :EIG00016: 3.0179351 3.0179411 3.4287040 3.4287058 3.4528169 :EIG00021: 4.2309319 5.2221837 5.2221843 5.2352751 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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 -3.4064958 -3.3508634 -3.2276489 -3.1954904 -3.1702477 -0.0716580 -0.0437220 0.3729677 0.3752195 0.3792128 0.4687302 0.4694997 0.5137067 0.5155068 0.5198971 0.6456881 0.6458205 ******************************************************** :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 -0.074963 0.309301 1.00000000 :BAN00008: 8 -0.047050 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385123 1.00000000 :BAN00010: 10 0.308415 0.437428 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984017 :BAN00012: 12 0.415269 0.546696 0.99916950 :BAN00013: 13 0.459444 0.566677 0.95308409 :BAN00014: 14 0.471486 0.703270 0.80489389 :BAN00015: 15 0.478570 0.706672 0.23113021 :BAN00016: 16 0.517994 0.724589 0.01188214 :BAN00017: 17 0.566448 1.219347 0.00000000 :BAN00018: 18 0.641710 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112780 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499555 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.)= 0.5408026048 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006110 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107506 :SUM : SUM OF EIGENVALUES = -8.302375784 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192514 -3.170078 1.00000000 :BAN00007: 7 -0.074963 0.309301 1.00000000 :BAN00008: 8 -0.047050 0.337312 1.00000000 :BAN00009: 9 0.298397 0.385123 1.00000000 :BAN00010: 10 0.308415 0.437428 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984017 :BAN00012: 12 0.415269 0.546696 0.99916950 :BAN00013: 13 0.459444 0.566677 0.95308409 :BAN00014: 14 0.471486 0.703270 0.80489389 :BAN00015: 15 0.478570 0.706672 0.23113021 :BAN00016: 16 0.517994 0.724589 0.01188214 :BAN00017: 17 0.566448 1.219347 0.00000000 :BAN00018: 18 0.641710 1.233178 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112780 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499555 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.)= 0.5408026048 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014041 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892492 :SUM : SUM OF EIGENVALUES = -8.511052581 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. 2.39585 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 -512.067920007 Ry :2S 001: 2S -59.055453773 Ry :2PP001: 2P* -50.845555148 Ry :2P 001: 2P -49.931339889 Ry :3S 001: 3S -5.867711220 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067547057 Ry :2S 001: 2S -58.963519614 Ry :2PP001: 2P* -50.775889749 Ry :2P 001: 2P -49.859829036 Ry :3S 001: 3S -5.681563886 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 7.211367 0.000000 15215.134991 15222.346358 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.411 0.000 -256.332 -302.743 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523493 TOT = 1.016420 :NTO001: CHARGE SPHERE 1 UP = 13.613970 DN = 11.368334 TOT = 24.982304 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493548 DN = 0.524150 TOT = 1.017698 :OTO001: CHARGE SPHERE 1 UP = 13.613964 DN = 11.368338 TOT = 24.982302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000146 DN = 0.0000128 TOT = 0.0000274 :DIS : CHARGE DISTANCE ( 0.000015 for atom 1 spin 1) 0.000055 ****************************************************** * 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 1.697E-06 , 3.198E-04 % :CHARG: CLM CHARGE /ATOM 89.67430 RMS 7.668E-04 , 3.423E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 27 2.00E-01 9.35E-01 3.82E-01 2.86E-01 3.25E-01 7.72E-02 7.95E-04 6.18E-01 28 2.00E-01 1.05E+00 3.82E-01 2.93E-01 2.55E-01 6.51E-02 6.53E-04 6.18E-01 29 1.98E-01 9.10E-01 3.82E-01 4.45E-01 8.26E-01 1.11E-01 1.21E-03 6.18E-01 30 2.00E-01 6.46E-01 4.24E-01 1.42E+00 8.16E-01 4.45E-01 4.43E-03 6.18E-01 31 2.46E-01 3.78E-01 3.85E-01 2.53E+00 8.08E-01 7.71E-01 4.97E-03 6.18E-01 32 3.00E-01 8.51E-02 1.22E-01 3.52E+00 6.78E-01 1.25E+00 3.06E-03 1.00E+00 33 3.00E-01 1.47E+00 7.22E-01 2.56E+00 1.02E+00 5.65E-01 1.16E-04 1.00E+00 34 2.76E-01 3.79E-01 3.00E-01 3.87E+00 1.10E+00 5.41E-01 1.52E-04 1.00E+00 35 3.00E-01 -1.00E+00 6.21E-01 -1.00E+01 1.00E+00 2.75E-01 2.63E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1217E+01 0.9356E+00 0.1512E+01 0.1330E+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : SLambda= 1.0634930 Max 1.0634930 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.778720E+00 0.000000E+00 9.258758E+00 5.231221E+00 1.242910E+01 0.000000E+00 2 1.435515E+00 0.000000E+00 1.579519E+00 1.692029E+00 3.181021E+00 0.000000E+00 3 9.107908E-01 0.000000E+00 9.939501E-01 8.174069E-01 1.823940E+00 0.000000E+00 4 5.649912E-02 0.000000E+00 9.948664E-03 2.593342E-01 3.304124E-01 0.000000E+00 5 3.666910E-06 0.000000E+00 3.045195E-06 6.071643E-06 1.141569E-05 0.000000E+00 6 2.194646E-06 0.000000E+00 1.668008E-06 2.177370E-06 4.752187E-06 0.000000E+00 7 3.746642E-08 0.000000E+00 1.875847E-07 3.074807E-07 1.065992E-07 0.000000E+00 8 2.209482E-07 0.000000E+00 3.610556E-08 5.174452E-08 5.644340E-07 0.000000E+00 :INFO : Singular value 1.244E+01 Weight 1.000E+00 Projection 6.462E-06 :INFO : Singular value 3.235E+00 Weight 1.000E+00 Projection 3.193E-05 :INFO : Singular value 1.831E+00 Weight 1.000E+00 Projection -5.558E-05 :INFO : Singular value 3.235E-01 Weight 1.000E+00 Projection 1.184E-05 :INFO : Singular value 1.142E-05 Weight 4.763E-04 Projection 1.652E-06 :INFO : Singular value 4.752E-06 Weight 8.251E-05 Projection -4.412E-07 :INFO : Singular value 5.654E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.064E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.00/8 = 50.01 % :DLIM : Beta Active 7.809E-01 :TRUST: Step 2.95E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 76.95 RED 0.82 PRED 0.62 NEXT 0.27 BETA 0.78 :DIRP : |MSR1|= 3.671E-05 |PRATT|= 6.415E-05 ANGLE= 19.2 DEGREES :DIRQ : |MSR1|= 2.975E-05 |PRATT|= 3.069E-05 ANGLE= 14.1 DEGREES :DIRT : |MSR1|= 4.725E-05 |PRATT|= 7.112E-05 ANGLE= 22.3 DEGREES :MIX : MSE1 REGULARIZATION: 5.23E-04 GREED: 0.3000 Newton 1.00 0.664 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524150 TOT = 1.017698 :CTO001: CHARGE SPHERE 1 UP = 13.613969 DN = 11.368333 TOT = 24.982302 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24564 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10720069E-02 -4.825E-08 -8.360E-08 :PUP002: 0 -1 -1 1.83620342E-04 -1.061E-08 -1.156E-08 :PUP003: 1 0 -1 1.83564844E-04 -9.117E-09 -9.026E-09 :PUP004: 1 -1 0 1.82015763E-04 -9.118E-09 -9.318E-09 :PUP005: 0 0 -2 -1.87504387E-03 1.525E-09 6.420E-09 :PUP006: 0 -2 0 -1.87549058E-03 1.643E-09 6.391E-09 :PUP007: 2 0 0 -1.87514873E-03 2.282E-09 7.518E-09 :PUP008: 1 -1 -2 -3.46365534E-03 7.152E-09 1.706E-08 :PUP009: 1 -2 -1 -3.46407366E-03 7.215E-09 1.701E-08 :PUP010: 2 -1 -1 -3.46414048E-03 7.500E-09 1.767E-08 :PUP011: 0 -2 -2 -3.56976066E-04 5.014E-10 2.061E-09 :PUP012: 2 0 -2 -3.57014563E-04 1.711E-10 1.251E-09 :PDN001: 0 0 0 1.98451238E-02 -3.914E-09 -3.236E-08 :PDN002: 0 -1 -1 -1.67912251E-03 -2.413E-08 -2.335E-08 :PDN003: 1 0 -1 -1.67763819E-03 -2.010E-08 -1.736E-08 :PDN004: 1 -1 0 -1.67739429E-03 -2.093E-08 -1.841E-08 :PDN005: 0 0 -2 -1.63961070E-03 5.007E-09 6.999E-09 :PDN006: 0 -2 0 -1.63958601E-03 4.814E-09 6.847E-09 :PDN007: 2 0 0 -1.63890009E-03 6.867E-09 9.858E-09 :PDN008: 1 -1 -2 -1.51160455E-03 6.414E-09 1.183E-08 :PDN009: 1 -2 -1 -1.51182863E-03 5.575E-09 1.085E-08 :PDN010: 2 -1 -1 -1.51138837E-03 5.273E-09 1.064E-08 :PDN011: 0 -2 -2 -7.22859729E-05 1.389E-09 2.609E-09 :PDN012: 2 0 -2 -7.24305341E-05 -4.937E-10 4.780E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693205 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|| 1.00 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 = 0.00789 *10**21 V / m**2 V20 TOT/SRF= 0.00683 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 -0.00395 0.00000 0.00000 -0.00395 0.00000 0.00000 0.00000 -0.00395 0.00000 0.00000 -0.00395 0.00000 0.00000 0.00000 0.00789 0.00000 0.00000 0.00789 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 0.3487530E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700714E-03 :DEN : DENSITY INTEGRAL = -1069.42604125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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: -3.3889670 -3.3885303 -3.3884912 -0.0716591 0.3746331 :EIG00006: 0.3746581 0.3786266 0.4694079 0.4694601 2.2955448 :EIG00011: 2.2955504 2.3128077 2.7811676 2.7811878 2.8219790 :EIG00016: 2.9711846 2.9712046 3.3893062 3.3893108 3.4122606 :EIG00021: 4.1923559 5.1679077 5.1679086 5.1797193 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 171 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: -3.2079739 -3.2074800 -3.2074656 -0.0437233 0.5145969 :EIG00006: 0.5146043 0.5190708 0.6456006 0.6456198 2.3073270 :EIG00011: 2.3073291 2.3229200 2.8192465 2.8192528 2.8881986 :EIG00016: 3.0179345 3.0179405 3.4287036 3.4287053 3.4528164 :EIG00021: 4.2309313 5.2221830 5.2221835 5.2352744 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390107 -3.4064965 -3.3508640 -3.2276487 -3.1954903 -3.1702474 -0.0716585 -0.0437227 0.3729668 0.3752187 0.3792119 0.4687294 0.4694990 0.5137066 0.5155068 0.5198970 0.6456879 0.6458204 ******************************************************** :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 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309300 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308414 0.437428 1.00000000 :BAN00011: 11 0.377594 0.543639 0.99984019 :BAN00012: 12 0.415268 0.546695 0.99916955 :BAN00013: 13 0.459444 0.566676 0.95308456 :BAN00014: 14 0.471485 0.703270 0.80489373 :BAN00015: 15 0.478570 0.706673 0.23113037 :BAN00016: 16 0.517994 0.724589 0.01188159 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641710 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112780 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499555 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.)= 0.5408019046 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006127 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107507 :SUM : SUM OF EIGENVALUES = -8.302380926 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192514 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309300 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308414 0.437428 1.00000000 :BAN00011: 11 0.377594 0.543639 0.99984019 :BAN00012: 12 0.415268 0.546695 0.99916955 :BAN00013: 13 0.459444 0.566676 0.95308456 :BAN00014: 14 0.471485 0.703270 0.80489373 :BAN00015: 15 0.478570 0.706673 0.23113037 :BAN00016: 16 0.517994 0.724589 0.01188159 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641710 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112780 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499555 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.)= 0.5408019046 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014027 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892491 :SUM : SUM OF EIGENVALUES = -8.511053780 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. 2.39585 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 -512.067911900 Ry :2S 001: 2S -59.055451216 Ry :2PP001: 2P* -50.845551855 Ry :2P 001: 2P -49.931336660 Ry :3S 001: 3S -5.867711969 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067538944 Ry :2S 001: 2S -58.963516495 Ry :2PP001: 2P* -50.775886026 Ry :2P 001: 2P -49.859825366 Ry :3S 001: 3S -5.681563626 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 7.211367 0.000000 15215.134880 15222.346247 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.412 0.000 -256.333 -302.745 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492927 DN = 0.523493 TOT = 1.016420 :NTO001: CHARGE SPHERE 1 UP = 13.613972 DN = 11.368332 TOT = 24.982304 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493547 DN = 0.524150 TOT = 1.017698 :OTO001: CHARGE SPHERE 1 UP = 13.613969 DN = 11.368333 TOT = 24.982302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000044 DN = 0.0000028 TOT = 0.0000072 :DIS : CHARGE DISTANCE ( 0.000004 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 0.52131 RMS 8.424E-07 , 1.588E-04 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 2.644E-04 , 1.180E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 28 2.00E-01 1.05E+00 3.82E-01 2.93E-01 2.55E-01 6.51E-02 6.53E-04 6.18E-01 29 1.98E-01 9.10E-01 3.82E-01 4.45E-01 8.26E-01 1.11E-01 1.21E-03 6.18E-01 30 2.00E-01 6.46E-01 4.24E-01 1.42E+00 8.16E-01 4.45E-01 4.43E-03 6.18E-01 31 2.46E-01 3.78E-01 3.85E-01 2.53E+00 8.08E-01 7.71E-01 4.97E-03 6.18E-01 32 3.00E-01 8.51E-02 1.22E-01 3.52E+00 6.78E-01 1.25E+00 3.06E-03 1.00E+00 33 3.00E-01 1.47E+00 7.22E-01 2.56E+00 1.02E+00 5.65E-01 1.16E-04 1.00E+00 34 2.76E-01 3.79E-01 3.00E-01 3.87E+00 1.10E+00 5.41E-01 1.52E-04 1.00E+00 35 3.00E-01 8.20E-01 6.21E-01 2.95E+00 1.06E+00 2.75E-01 2.63E-05 1.00E+00 36 3.00E-01 -1.00E+00 2.72E-01 -1.00E+01 1.00E+00 6.64E-01 4.73E-05 7.81E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1211E+01 0.9802E+00 0.1720E+01 0.1379E+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : SLambda= 1.0303326 Max 1.0303326 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.738935E+00 0.000000E+00 8.157039E+00 4.290369E+00 1.017916E+01 0.000000E+00 2 1.877562E+00 0.000000E+00 2.134588E+00 2.201716E+00 4.093312E+00 0.000000E+00 3 1.384518E+00 0.000000E+00 1.429704E+00 1.183620E+00 2.668386E+00 0.000000E+00 4 6.923015E-02 0.000000E+00 1.277094E-02 3.237180E-01 4.038789E-01 0.000000E+00 5 5.009523E-04 0.000000E+00 4.528239E-04 5.730964E-04 1.144644E-03 0.000000E+00 6 2.606840E-06 0.000000E+00 2.529977E-06 2.801719E-06 5.647142E-06 0.000000E+00 7 1.621278E-07 3.393532E-08 1.633339E-07 2.851917E-07 3.340377E-07 0.000000E+00 8 1.621278E-07 -3.393532E-08 1.367723E-07 1.731631E-07 6.139231E-07 0.000000E+00 :INFO : Singular value 1.019E+01 Weight 1.000E+00 Projection 4.377E-06 :INFO : Singular value 4.158E+00 Weight 1.000E+00 Projection -1.651E-05 :INFO : Singular value 2.669E+00 Weight 1.000E+00 Projection 3.354E-07 :INFO : Singular value 3.972E-01 Weight 1.000E+00 Projection -1.646E-05 :INFO : Singular value 1.144E-03 Weight 8.768E-01 Projection -2.462E-04 :INFO : Singular value 5.652E-06 Weight 1.735E-04 Projection -1.620E-07 :INFO : Singular value 6.242E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.283E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.88/8 = 60.96 % :DLIM : Beta Active 7.028E-01 :TRUST: Step 4.38E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 65.24 RED 0.46 PRED 0.27 NEXT 0.32 BETA 0.70 :DIRP : |MSR1|= 1.361E-05 |PRATT|= 2.700E-05 ANGLE= 14.7 DEGREES :DIRQ : |MSR1|= 1.050E-05 |PRATT|= 1.058E-05 ANGLE= 16.4 DEGREES :DIRT : |MSR1|= 1.719E-05 |PRATT|= 2.900E-05 ANGLE= 22.0 DEGREES :MIX : MSE1 REGULARIZATION: 4.29E-04 GREED: 0.3000 Newton 1.00 0.593 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493547 DN = 0.524150 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613971 DN = 11.368332 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24564 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719853E-02 -2.156E-08 -3.998E-08 :PUP002: 0 -1 -1 1.83624150E-04 3.809E-09 5.196E-09 :PUP003: 1 0 -1 1.83568357E-04 3.513E-09 4.999E-09 :PUP004: 1 -1 0 1.82019132E-04 3.369E-09 4.717E-09 :PUP005: 0 0 -2 -1.87504127E-03 2.601E-09 4.831E-09 :PUP006: 0 -2 0 -1.87548806E-03 2.523E-09 4.675E-09 :PUP007: 2 0 0 -1.87514638E-03 2.345E-09 4.515E-09 :PUP008: 1 -1 -2 -3.46365085E-03 4.489E-09 8.446E-09 :PUP009: 1 -2 -1 -3.46406924E-03 4.423E-09 8.325E-09 :PUP010: 2 -1 -1 -3.46413610E-03 4.380E-09 8.341E-09 :PUP011: 0 -2 -2 -3.56975846E-04 2.203E-10 6.964E-10 :PUP012: 2 0 -2 -3.57014365E-04 1.977E-10 5.807E-10 :PDN001: 0 0 0 1.98451183E-02 -5.527E-09 -2.102E-08 :PDN002: 0 -1 -1 -1.67912546E-03 -2.950E-09 -7.795E-10 :PDN003: 1 0 -1 -1.67764121E-03 -3.024E-09 -8.480E-10 :PDN004: 1 -1 0 -1.67739752E-03 -3.224E-09 -1.066E-09 :PDN005: 0 0 -2 -1.63960762E-03 3.082E-09 4.074E-09 :PDN006: 0 -2 0 -1.63958294E-03 3.073E-09 4.108E-09 :PDN007: 2 0 0 -1.63889694E-03 3.146E-09 4.226E-09 :PDN008: 1 -1 -2 -1.51160138E-03 3.161E-09 5.244E-09 :PDN009: 1 -2 -1 -1.51182566E-03 2.963E-09 5.081E-09 :PDN010: 2 -1 -1 -1.51138563E-03 2.739E-09 4.887E-09 :PDN011: 0 -2 -2 -7.22857644E-05 2.085E-10 4.937E-10 :PDN012: 2 0 -2 -7.24306490E-05 -1.149E-10 1.473E-10 :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 --------- :ITE037: 37. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = 0.00789 *10**21 V / m**2 V20 TOT/SRF= 0.00683 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 -0.00394 0.00000 0.00000 -0.00394 0.00000 0.00000 0.00000 -0.00394 0.00000 0.00000 -0.00394 0.00000 0.00000 0.00000 0.00789 0.00000 0.00000 0.00789 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 0.3487526E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700704E-03 :DEN : DENSITY INTEGRAL = -1069.42604882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76670 v5,v5c,v5x -0.98930 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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: -3.3889672 -3.3885304 -3.3884914 -0.0716594 0.3746328 :EIG00006: 0.3746578 0.3786263 0.4694077 0.4694599 2.2955445 :EIG00011: 2.2955501 2.3128075 2.7811674 2.7811875 2.8219788 :EIG00016: 2.9711844 2.9712044 3.3893060 3.3893105 3.4122603 :EIG00021: 4.1923557 5.1679074 5.1679083 5.1797191 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2079738 -3.2074798 -3.2074654 -0.0437236 0.5145970 :EIG00006: 0.5146043 0.5190708 0.6456006 0.6456199 2.3073267 :EIG00011: 2.3073288 2.3229197 2.8192462 2.8192525 2.8881984 :EIG00016: 3.0179342 3.0179403 3.4287034 3.4287051 3.4528162 :EIG00021: 4.2309310 5.2221827 5.2221833 5.2352741 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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 -3.4064967 -3.3508642 -3.2276486 -3.1954902 -3.1702472 -0.0716588 -0.0437230 0.3729666 0.3752184 0.3792116 0.4687292 0.4694988 0.5137067 0.5155068 0.5198971 0.6456880 0.6458205 ******************************************************** :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 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298396 0.385121 1.00000000 :BAN00010: 10 0.308414 0.437427 1.00000000 :BAN00011: 11 0.377594 0.543639 0.99984019 :BAN00012: 12 0.415268 0.546694 0.99916956 :BAN00013: 13 0.459444 0.566675 0.95308471 :BAN00014: 14 0.471485 0.703270 0.80489370 :BAN00015: 15 0.478570 0.706673 0.23113046 :BAN00016: 16 0.517994 0.724589 0.01188138 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641710 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112780 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499555 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.)= 0.5408017093 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006127 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107507 :SUM : SUM OF EIGENVALUES = -8.302382465 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192513 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309300 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298396 0.385121 1.00000000 :BAN00010: 10 0.308414 0.437427 1.00000000 :BAN00011: 11 0.377594 0.543639 0.99984019 :BAN00012: 12 0.415268 0.546694 0.99916956 :BAN00013: 13 0.459444 0.566675 0.95308471 :BAN00014: 14 0.471485 0.703270 0.80489370 :BAN00015: 15 0.478570 0.706673 0.23113046 :BAN00016: 16 0.517994 0.724589 0.01188138 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641710 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112780 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499555 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.)= 0.5408017093 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014027 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892491 :SUM : SUM OF EIGENVALUES = -8.511053880 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. 2.39585 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 -512.067910278 Ry :2S 001: 2S -59.055450658 Ry :2PP001: 2P* -50.845551150 Ry :2P 001: 2P -49.931335967 Ry :3S 001: 3S -5.867712161 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067537322 Ry :2S 001: 2S -58.963515736 Ry :2PP001: 2P* -50.775885169 Ry :2P 001: 2P -49.859824518 Ry :3S 001: 3S -5.681563434 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 7.211369 0.000000 15215.134857 15222.346226 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.412 0.000 -256.334 -302.746 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613972 DN = 11.368331 TOT = 24.982304 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493547 DN = 0.524150 TOT = 1.017697 :OTO001: CHARGE SPHERE 1 UP = 13.613971 DN = 11.368332 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000013 DN = 0.0000008 TOT = 0.0000021 :DIS : CHARGE DISTANCE ( 0.000001 for atom 1 spin 1) 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 0.52131 RMS 3.395E-07 , 6.399E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 8.558E-05 , 3.820E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 29 1.98E-01 9.10E-01 3.82E-01 4.45E-01 8.26E-01 1.11E-01 1.21E-03 6.18E-01 30 2.00E-01 6.46E-01 4.24E-01 1.42E+00 8.16E-01 4.45E-01 4.43E-03 6.18E-01 31 2.46E-01 3.78E-01 3.85E-01 2.53E+00 8.08E-01 7.71E-01 4.97E-03 6.18E-01 32 3.00E-01 8.51E-02 1.22E-01 3.52E+00 6.78E-01 1.25E+00 3.06E-03 1.00E+00 33 3.00E-01 1.47E+00 7.22E-01 2.56E+00 1.02E+00 5.65E-01 1.16E-04 1.00E+00 34 2.76E-01 3.79E-01 3.00E-01 3.87E+00 1.10E+00 5.41E-01 1.52E-04 1.00E+00 35 3.00E-01 8.20E-01 6.21E-01 2.95E+00 1.06E+00 2.75E-01 2.63E-05 1.00E+00 36 3.00E-01 4.64E-01 2.72E-01 4.38E+00 1.03E+00 6.64E-01 4.73E-05 7.81E-01 37 3.00E-01 -1.00E+00 3.18E-01 -1.00E+01 1.00E+00 5.93E-01 1.72E-05 7.03E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1186E+01 0.8811E+00 0.1759E+01 0.1380E+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : SLambda= 1.0844856 Max 1.0844856 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.279111E+00 0.000000E+00 7.729377E+00 4.056830E+00 9.657265E+00 0.000000E+00 2 2.167517E+00 0.000000E+00 2.158391E+00 2.527024E+00 4.948207E+00 0.000000E+00 3 1.188076E+00 0.000000E+00 1.300853E+00 1.026916E+00 2.345012E+00 0.000000E+00 4 1.282502E-01 0.000000E+00 5.882660E-02 3.562806E-01 5.122452E-01 0.000000E+00 5 1.817849E-02 0.000000E+00 6.884746E-03 3.288713E-02 6.021962E-02 0.000000E+00 6 2.795590E-05 0.000000E+00 1.441446E-05 6.090146E-05 9.194828E-05 0.000000E+00 7 4.557252E-07 0.000000E+00 3.946568E-07 7.695885E-07 1.282623E-06 0.000000E+00 8 2.016284E-07 0.000000E+00 1.418333E-07 2.686358E-07 6.151536E-07 0.000000E+00 :INFO : Singular value 9.684E+00 Weight 1.000E+00 Projection 2.493E-06 :INFO : Singular value 5.003E+00 Weight 1.000E+00 Projection -4.425E-06 :INFO : Singular value 2.346E+00 Weight 1.000E+00 Projection 7.073E-07 :INFO : Singular value 5.090E-01 Weight 1.000E+00 Projection 3.918E-06 :INFO : Singular value 5.976E-02 Weight 1.000E+00 Projection 5.594E-06 :INFO : Singular value 9.202E-05 Weight 4.894E-02 Projection 2.564E-06 :INFO : Singular value 1.335E-06 Weight 1.082E-05 Projection -8.501E-09 :INFO : Singular value 5.906E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.05/8 = 63.11 % :DLIM : Beta Active 6.325E-01 :TRUST: Step 4.87E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 53.47 RED 0.39 PRED 0.32 NEXT 0.39 BETA 0.63 :DIRP : |MSR1|= 4.021E-06 |PRATT|= 8.918E-06 ANGLE= 15.3 DEGREES :DIRQ : |MSR1|= 2.930E-06 |PRATT|= 3.425E-06 ANGLE= 17.8 DEGREES :DIRT : |MSR1|= 4.975E-06 |PRATT|= 9.554E-06 ANGLE= 21.8 DEGREES :MIX : MSE1 REGULARIZATION: 4.06E-04 GREED: 0.3000 Newton 1.00 0.521 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493546 DN = 0.524150 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613972 DN = 11.368331 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24564 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719775E-02 -7.775E-09 -1.594E-08 :PUP002: 0 -1 -1 1.83625650E-04 1.500E-09 2.318E-09 :PUP003: 1 0 -1 1.83569854E-04 1.497E-09 2.443E-09 :PUP004: 1 -1 0 1.82020552E-04 1.420E-09 2.312E-09 :PUP005: 0 0 -2 -1.87504025E-03 1.014E-09 1.954E-09 :PUP006: 0 -2 0 -1.87548709E-03 9.658E-10 1.873E-09 :PUP007: 2 0 0 -1.87514544E-03 9.439E-10 1.910E-09 :PUP008: 1 -1 -2 -3.46364918E-03 1.669E-09 3.274E-09 :PUP009: 1 -2 -1 -3.46406761E-03 1.632E-09 3.213E-09 :PUP010: 2 -1 -1 -3.46413444E-03 1.653E-09 3.283E-09 :PUP011: 0 -2 -2 -3.56975701E-04 1.441E-10 3.343E-10 :PUP012: 2 0 -2 -3.57014269E-04 9.634E-11 2.144E-10 :PDN001: 0 0 0 1.98451163E-02 -1.963E-09 -8.742E-09 :PDN002: 0 -1 -1 -1.67912650E-03 -1.036E-09 -5.436E-10 :PDN003: 1 0 -1 -1.67764217E-03 -9.529E-10 -2.679E-10 :PDN004: 1 -1 0 -1.67739851E-03 -9.955E-10 -2.755E-10 :PDN005: 0 0 -2 -1.63960669E-03 9.320E-10 1.519E-09 :PDN006: 0 -2 0 -1.63958200E-03 9.434E-10 1.554E-09 :PDN007: 2 0 0 -1.63889594E-03 1.004E-09 1.713E-09 :PDN008: 1 -1 -2 -1.51160012E-03 1.269E-09 2.198E-09 :PDN009: 1 -2 -1 -1.51182443E-03 1.237E-09 2.225E-09 :PDN010: 2 -1 -1 -1.51138442E-03 1.211E-09 2.289E-09 :PDN011: 0 -2 -2 -7.22856573E-05 1.071E-10 1.989E-10 :PDN012: 2 0 -2 -7.24306303E-05 1.868E-11 1.121E-10 :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 --------- :ITE038: 38. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = 0.00789 *10**21 V / m**2 V20 TOT/SRF= 0.00683 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 -0.00394 0.00000 0.00000 -0.00394 0.00000 0.00000 0.00000 -0.00394 0.00000 0.00000 -0.00394 0.00000 0.00000 0.00000 0.00789 0.00000 0.00000 0.00789 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 0.3487525E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700701E-03 :DEN : DENSITY INTEGRAL = -1069.42604733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76670 v5,v5c,v5x -0.98930 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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: -3.3889673 -3.3885306 -3.3884916 -0.0716595 0.3746327 :EIG00006: 0.3746576 0.3786261 0.4694076 0.4694597 2.2955444 :EIG00011: 2.2955500 2.3128074 2.7811673 2.7811874 2.8219786 :EIG00016: 2.9711843 2.9712043 3.3893059 3.3893104 3.4122602 :EIG00021: 4.1923556 5.1679073 5.1679082 5.1797190 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.5346 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: -3.2079738 -3.2074799 -3.2074654 -0.0437238 0.5145969 :EIG00006: 0.5146043 0.5190708 0.6456006 0.6456198 2.3073265 :EIG00011: 2.3073286 2.3229195 2.8192460 2.8192524 2.8881983 :EIG00016: 3.0179341 3.0179401 3.4287032 3.4287050 3.4528161 :EIG00021: 4.2309309 5.2221826 5.2221832 5.2352740 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390110 -3.4064968 -3.3508644 -3.2276486 -3.1954902 -3.1702473 -0.0716589 -0.0437232 0.3729664 0.3752183 0.3792115 0.4687290 0.4694986 0.5137066 0.5155068 0.5198970 0.6456879 0.6458204 ******************************************************** :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 0.309299 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298396 0.385121 1.00000000 :BAN00010: 10 0.308414 0.437427 1.00000000 :BAN00011: 11 0.377594 0.543638 0.99984019 :BAN00012: 12 0.415268 0.546694 0.99916957 :BAN00013: 13 0.459444 0.566675 0.95308476 :BAN00014: 14 0.471485 0.703270 0.80489368 :BAN00015: 15 0.478570 0.706673 0.23113048 :BAN00016: 16 0.517994 0.724589 0.01188132 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641710 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112779 1.499807 0.00000000 :BAN00021: 21 1.200768 1.499555 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.)= 0.5408015750 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006128 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107507 :SUM : SUM OF EIGENVALUES = -8.302383531 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192513 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309299 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298396 0.385121 1.00000000 :BAN00010: 10 0.308414 0.437427 1.00000000 :BAN00011: 11 0.377594 0.543638 0.99984019 :BAN00012: 12 0.415268 0.546694 0.99916957 :BAN00013: 13 0.459444 0.566675 0.95308476 :BAN00014: 14 0.471485 0.703270 0.80489368 :BAN00015: 15 0.478570 0.706673 0.23113048 :BAN00016: 16 0.517994 0.724589 0.01188132 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641710 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112779 1.499807 0.00000000 :BAN00021: 21 1.200768 1.499555 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.)= 0.5408015750 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014027 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892491 :SUM : SUM OF EIGENVALUES = -8.511054369 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. 2.39585 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 -512.067910130 Ry :2S 001: 2S -59.055450707 Ry :2PP001: 2P* -50.845551170 Ry :2P 001: 2P -49.931335990 Ry :3S 001: 3S -5.867712315 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067537175 Ry :2S 001: 2S -58.963515725 Ry :2PP001: 2P* -50.775885145 Ry :2P 001: 2P -49.859824495 Ry :3S 001: 3S -5.681563472 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 7.211369 0.000000 15215.134854 15222.346222 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.413 0.000 -256.334 -302.746 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492927 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613972 DN = 11.368331 TOT = 24.982304 :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 = 13.613972 DN = 11.368331 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000008 DN = 0.0000002 TOT = 0.0000010 :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 0.52131 RMS 1.964E-07 , 3.702E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 4.519E-05 , 2.017E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 30 2.00E-01 6.46E-01 4.24E-01 1.42E+00 8.16E-01 4.45E-01 4.43E-03 6.18E-01 31 2.46E-01 3.78E-01 3.85E-01 2.53E+00 8.08E-01 7.71E-01 4.97E-03 6.18E-01 32 3.00E-01 8.51E-02 1.22E-01 3.52E+00 6.78E-01 1.25E+00 3.06E-03 1.00E+00 33 3.00E-01 1.47E+00 7.22E-01 2.56E+00 1.02E+00 5.65E-01 1.16E-04 1.00E+00 34 2.76E-01 3.79E-01 3.00E-01 3.87E+00 1.10E+00 5.41E-01 1.52E-04 1.00E+00 35 3.00E-01 8.20E-01 6.21E-01 2.95E+00 1.06E+00 2.75E-01 2.63E-05 1.00E+00 36 3.00E-01 4.64E-01 2.72E-01 4.38E+00 1.03E+00 6.64E-01 4.73E-05 7.81E-01 37 3.00E-01 3.89E-01 3.18E-01 4.87E+00 1.08E+00 5.93E-01 1.72E-05 7.03E-01 38 3.00E-01 -1.00E+00 3.86E-01 -1.00E+01 1.00E+00 5.21E-01 4.98E-06 6.33E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1204E+01 0.8545E+00 0.1682E+01 0.1357E+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : SLambda= 1.0124945 Max 1.0124945 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.500559E+00 0.000000E+00 8.196600E+00 4.453035E+00 9.828758E+00 0.000000E+00 2 2.252091E+00 0.000000E+00 2.243335E+00 2.250825E+00 4.687830E+00 0.000000E+00 3 9.363963E-01 0.000000E+00 1.025625E+00 8.453153E-01 1.806843E+00 0.000000E+00 4 1.775155E-01 0.000000E+00 1.143268E-01 3.853418E-01 5.711520E-01 0.000000E+00 5 2.350048E-02 0.000000E+00 6.977503E-03 5.475952E-02 9.581276E-02 0.000000E+00 6 4.716982E-03 0.000000E+00 2.416478E-03 1.066530E-02 1.545877E-02 0.000000E+00 7 1.267670E-07 0.000000E+00 1.053657E-05 5.720398E-05 3.110115E-07 0.000000E+00 8 2.788688E-05 0.000000E+00 1.307560E-07 1.593855E-07 8.898772E-05 0.000000E+00 :INFO : Singular value 9.888E+00 Weight 1.000E+00 Projection 1.618E-06 :INFO : Singular value 4.712E+00 Weight 1.000E+00 Projection -1.289E-06 :INFO : Singular value 1.806E+00 Weight 1.000E+00 Projection 2.001E-07 :INFO : Singular value 5.736E-01 Weight 1.000E+00 Projection -2.392E-06 :INFO : Singular value 9.442E-02 Weight 1.000E+00 Projection -3.467E-07 :INFO : Singular value 1.546E-02 Weight 9.992E-01 Projection -7.687E-07 :INFO : Singular value 8.901E-05 Weight 3.842E-02 Projection 2.860E-06 :INFO : Singular value 3.109E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 6.04/8 = 75.47 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 3.51E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 43.00 RED 0.57 PRED 0.39 NEXT 0.40 BETA 0.62 :DIRP : |MSR1|= 1.550E-06 |PRATT|= 4.149E-06 ANGLE= 15.3 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 2.056E-06 |PRATT|= 4.527E-06 ANGLE= 25.1 DEGREES :MIX : MSE1 REGULARIZATION: 4.45E-04 GREED: 0.3000 Newton 1.00 0.454 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493546 DN = 0.524150 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613972 DN = 11.368331 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24564 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719739E-02 -3.598E-09 -8.770E-09 :PUP002: 0 -1 -1 1.83626616E-04 9.655E-10 1.496E-09 :PUP003: 1 0 -1 1.83570841E-04 9.866E-10 1.611E-09 :PUP004: 1 -1 0 1.82021504E-04 9.522E-10 1.550E-09 :PUP005: 0 0 -2 -1.87503980E-03 4.509E-10 9.511E-10 :PUP006: 0 -2 0 -1.87548666E-03 4.299E-10 9.152E-10 :PUP007: 2 0 0 -1.87514500E-03 4.351E-10 9.653E-10 :PUP008: 1 -1 -2 -3.46364854E-03 6.400E-10 1.450E-09 :PUP009: 1 -2 -1 -3.46406698E-03 6.225E-10 1.420E-09 :PUP010: 2 -1 -1 -3.46413381E-03 6.375E-10 1.465E-09 :PUP011: 0 -2 -2 -3.56975662E-04 3.928E-11 1.188E-10 :PUP012: 2 0 -2 -3.57014260E-04 9.541E-12 4.723E-11 :PDN001: 0 0 0 1.98451150E-02 -1.311E-09 -5.889E-09 :PDN002: 0 -1 -1 -1.67912680E-03 -3.031E-10 9.225E-11 :PDN003: 1 0 -1 -1.67764240E-03 -2.357E-10 2.866E-10 :PDN004: 1 -1 0 -1.67739875E-03 -2.361E-10 3.124E-10 :PDN005: 0 0 -2 -1.63960621E-03 4.719E-10 8.230E-10 :PDN006: 0 -2 0 -1.63958151E-03 4.822E-10 8.493E-10 :PDN007: 2 0 0 -1.63889542E-03 5.142E-10 9.353E-10 :PDN008: 1 -1 -2 -1.51159962E-03 4.924E-10 9.365E-10 :PDN009: 1 -2 -1 -1.51182392E-03 5.026E-10 9.915E-10 :PDN010: 2 -1 -1 -1.51138389E-03 5.235E-10 1.080E-09 :PDN011: 0 -2 -2 -7.22856469E-05 1.042E-11 3.651E-11 :PDN012: 2 0 -2 -7.24306328E-05 -2.522E-12 4.287E-11 :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 --------- :ITE039: 39. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = 0.00789 *10**21 V / m**2 V20 TOT/SRF= 0.00683 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 -0.00394 0.00000 0.00000 -0.00394 0.00000 0.00000 0.00000 -0.00394 0.00000 0.00000 -0.00394 0.00000 0.00000 0.00000 0.00789 0.00000 0.00000 0.00789 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 0.3487525E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700700E-03 :DEN : DENSITY INTEGRAL = -1069.42604798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76670 v5,v5c,v5x -0.98930 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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 1 123 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: -3.3889674 -3.3885306 -3.3884916 -0.0716595 0.3746327 :EIG00006: 0.3746576 0.3786261 0.4694076 0.4694597 2.2955444 :EIG00011: 2.2955500 2.3128073 2.7811672 2.7811874 2.8219786 :EIG00016: 2.9711842 2.9712042 3.3893059 3.3893104 3.4122602 :EIG00021: 4.1923555 5.1679073 5.1679082 5.1797189 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2079737 -3.2074798 -3.2074654 -0.0437238 0.5145970 :EIG00006: 0.5146043 0.5190708 0.6456006 0.6456198 2.3073265 :EIG00011: 2.3073286 2.3229195 2.8192460 2.8192523 2.8881983 :EIG00016: 3.0179340 3.0179401 3.4287032 3.4287049 3.4528160 :EIG00021: 4.2309309 5.2221826 5.2221832 5.2352740 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390110 -3.4064968 -3.3508644 -3.2276486 -3.1954902 -3.1702472 -0.0716590 -0.0437232 0.3729664 0.3752182 0.3792115 0.4687290 0.4694986 0.5137066 0.5155068 0.5198971 0.6456879 0.6458204 ******************************************************** :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 0.309299 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298396 0.385121 1.00000000 :BAN00010: 10 0.308414 0.437427 1.00000000 :BAN00011: 11 0.377594 0.543638 0.99984019 :BAN00012: 12 0.415268 0.546694 0.99916957 :BAN00013: 13 0.459444 0.566675 0.95308477 :BAN00014: 14 0.471485 0.703270 0.80489368 :BAN00015: 15 0.478570 0.706673 0.23113049 :BAN00016: 16 0.517994 0.724589 0.01188129 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641710 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112779 1.499807 0.00000000 :BAN00021: 21 1.200768 1.499555 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.)= 0.5408015638 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006128 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107507 :SUM : SUM OF EIGENVALUES = -8.302383638 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192513 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309299 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298396 0.385121 1.00000000 :BAN00010: 10 0.308414 0.437427 1.00000000 :BAN00011: 11 0.377594 0.543638 0.99984019 :BAN00012: 12 0.415268 0.546694 0.99916957 :BAN00013: 13 0.459444 0.566675 0.95308477 :BAN00014: 14 0.471485 0.703270 0.80489368 :BAN00015: 15 0.478570 0.706673 0.23113049 :BAN00016: 16 0.517994 0.724589 0.01188129 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641710 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112779 1.499807 0.00000000 :BAN00021: 21 1.200768 1.499555 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.)= 0.5408015638 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014026 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892491 :SUM : SUM OF EIGENVALUES = -8.511054303 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. 2.39585 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 -512.067910061 Ry :2S 001: 2S -59.055450656 Ry :2PP001: 2P* -50.845551115 Ry :2P 001: 2P -49.931335935 Ry :3S 001: 3S -5.867712321 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067537108 Ry :2S 001: 2S -58.963515648 Ry :2PP001: 2P* -50.775885070 Ry :2P 001: 2P -49.859824420 Ry :3S 001: 3S -5.681563425 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 7.211369 0.000000 15215.134853 15222.346222 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.413 0.000 -256.334 -302.746 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492927 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613972 DN = 11.368331 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 = 13.613972 DN = 11.368331 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000003 DN = 0.0000001 TOT = 0.0000004 :DIS : CHARGE DISTANCE ( 0.000000 for atom 1 spin 1) 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 0.52131 RMS 9.828E-08 , 1.852E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 1.732E-05 , 7.729E-07 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 31 2.46E-01 3.78E-01 3.85E-01 2.53E+00 8.08E-01 7.71E-01 4.97E-03 6.18E-01 32 3.00E-01 8.51E-02 1.22E-01 3.52E+00 6.78E-01 1.25E+00 3.06E-03 1.00E+00 33 3.00E-01 1.47E+00 7.22E-01 2.56E+00 1.02E+00 5.65E-01 1.16E-04 1.00E+00 34 2.76E-01 3.79E-01 3.00E-01 3.87E+00 1.10E+00 5.41E-01 1.52E-04 1.00E+00 35 3.00E-01 8.20E-01 6.21E-01 2.95E+00 1.06E+00 2.75E-01 2.63E-05 1.00E+00 36 3.00E-01 4.64E-01 2.72E-01 4.38E+00 1.03E+00 6.64E-01 4.73E-05 7.81E-01 37 3.00E-01 3.89E-01 3.18E-01 4.87E+00 1.08E+00 5.93E-01 1.72E-05 7.03E-01 38 3.00E-01 5.69E-01 3.86E-01 3.51E+00 1.01E+00 5.21E-01 4.98E-06 6.33E-01 39 3.00E-01 -1.00E+00 4.00E-01 -1.00E+01 1.00E+00 4.54E-01 2.06E-06 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1165E+01 0.8625E+00 0.1710E+01 0.1283E+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : SLambda= 1.0935393 Max 1.0935393 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.818440E+00 0.000000E+00 8.393034E+00 5.100512E+00 1.123581E+01 0.000000E+00 2 1.827265E+00 0.000000E+00 1.678041E+00 1.843550E+00 4.037252E+00 0.000000E+00 3 5.612789E-01 0.000000E+00 6.227658E-01 5.966612E-01 1.168883E+00 0.000000E+00 4 2.502372E-01 0.000000E+00 1.607227E-01 3.908158E-01 7.253013E-01 0.000000E+00 5 1.903113E-02 0.000000E+00 6.245554E-03 4.654873E-02 7.968497E-02 0.000000E+00 6 1.015758E-06 0.000000E+00 4.480613E-03 1.492060E-02 2.220841E-02 0.000000E+00 7 3.038525E-03 0.000000E+00 9.695999E-04 6.991436E-03 2.068596E-06 0.000000E+00 8 7.226070E-03 0.000000E+00 1.088111E-06 9.675562E-07 1.119737E-02 0.000000E+00 :INFO : Singular value 1.131E+01 Weight 1.000E+00 Projection 6.204E-07 :INFO : Singular value 4.047E+00 Weight 1.000E+00 Projection -4.667E-07 :INFO : Singular value 1.170E+00 Weight 1.000E+00 Projection 4.757E-07 :INFO : Singular value 7.253E-01 Weight 1.000E+00 Projection -5.661E-07 :INFO : Singular value 7.900E-02 Weight 1.000E+00 Projection 2.184E-07 :INFO : Singular value 2.222E-02 Weight 9.995E-01 Projection -3.611E-07 :INFO : Singular value 1.118E-02 Weight 9.979E-01 Projection 3.017E-06 :INFO : Singular value 2.069E-06 Weight 1.645E-05 Projection 1.869E-09 :RANK : ACTIVE 7.00/8 = 87.47 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 4.85E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 34.01 RED 0.48 PRED 0.40 NEXT 0.39 BETA 0.62 :DIRP : |MSR1|= 5.980E-07 |PRATT|= 1.642E-06 ANGLE= 14.3 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 7.638E-07 |PRATT|= 1.782E-06 ANGLE= 22.8 DEGREES :MIX : MSE1 REGULARIZATION: 5.10E-04 GREED: 0.3000 Newton 1.00 0.429 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493546 DN = 0.524150 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613972 DN = 11.368331 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24564 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719722E-02 -1.744E-09 -4.327E-09 :PUP002: 0 -1 -1 1.83626983E-04 3.668E-10 5.058E-10 :PUP003: 1 0 -1 1.83571238E-04 3.976E-10 5.803E-10 :PUP004: 1 -1 0 1.82021884E-04 3.800E-10 5.548E-10 :PUP005: 0 0 -2 -1.87503959E-03 2.097E-10 4.504E-10 :PUP006: 0 -2 0 -1.87548646E-03 1.987E-10 4.347E-10 :PUP007: 2 0 0 -1.87514479E-03 2.119E-10 4.726E-10 :PUP008: 1 -1 -2 -3.46364824E-03 3.032E-10 7.267E-10 :PUP009: 1 -2 -1 -3.46406669E-03 2.954E-10 7.162E-10 :PUP010: 2 -1 -1 -3.46413350E-03 3.072E-10 7.404E-10 :PUP011: 0 -2 -2 -3.56975633E-04 2.908E-11 7.222E-11 :PUP012: 2 0 -2 -3.57014251E-04 8.406E-12 3.091E-11 :PDN001: 0 0 0 1.98451143E-02 -7.200E-10 -3.077E-09 :PDN002: 0 -1 -1 -1.67912701E-03 -2.134E-10 -1.428E-10 :PDN003: 1 0 -1 -1.67764257E-03 -1.722E-10 -4.718E-11 :PDN004: 1 -1 0 -1.67739891E-03 -1.626E-10 -1.551E-11 :PDN005: 0 0 -2 -1.63960601E-03 2.004E-10 4.082E-10 :PDN006: 0 -2 0 -1.63958131E-03 2.077E-10 4.225E-10 :PDN007: 2 0 0 -1.63889520E-03 2.223E-10 4.603E-10 :PDN008: 1 -1 -2 -1.51159936E-03 2.580E-10 5.069E-10 :PDN009: 1 -2 -1 -1.51182365E-03 2.740E-10 5.508E-10 :PDN010: 2 -1 -1 -1.51138360E-03 2.980E-10 6.151E-10 :PDN011: 0 -2 -2 -7.22856411E-05 5.828E-12 1.520E-11 :PDN012: 2 0 -2 -7.24306183E-05 1.457E-11 4.264E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693204 :LABEL1: Calculations in /home/jaro/wdat17/FeMD001/Fe30M100 :LABEL2: on ohre at Thu Nov 16 17:02:50 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 --------- :ITE040: 40. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = 0.00789 *10**21 V / m**2 V20 TOT/SRF= 0.00683 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 -0.00394 0.00000 0.00000 -0.00394 0.00000 0.00000 0.00000 -0.00394 0.00000 0.00000 -0.00394 0.00000 0.00000 0.00000 0.00789 0.00000 0.00000 0.00789 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 0.3487524E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700700E-03 :DEN : DENSITY INTEGRAL = -1069.42604742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76670 v5,v5c,v5x -0.98930 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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 1 123 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: -3.3889674 -3.3885306 -3.3884916 -0.0716596 0.3746326 :EIG00006: 0.3746576 0.3786261 0.4694076 0.4694597 2.2955443 :EIG00011: 2.2955500 2.3128073 2.7811672 2.7811873 2.8219786 :EIG00016: 2.9711842 2.9712042 3.3893058 3.3893104 3.4122601 :EIG00021: 4.1923555 5.1679073 5.1679082 5.1797189 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2079738 -3.2074798 -3.2074654 -0.0437239 0.5145969 :EIG00006: 0.5146043 0.5190708 0.6456006 0.6456198 2.3073264 :EIG00011: 2.3073285 2.3229194 2.8192460 2.8192523 2.8881982 :EIG00016: 3.0179340 3.0179401 3.4287032 3.4287049 3.4528160 :EIG00021: 4.2309308 5.2221826 5.2221831 5.2352740 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388554 1.00000000 :BAN00002: 2 -3.408746 -3.388493 1.00000000 :BAN00003: 3 -3.408436 -3.388288 1.00000000 :BAN00004: 4 -0.074964 0.310081 1.00000000 :BAN00005: 5 0.201902 0.386192 1.00000000 :BAN00006: 6 0.298682 0.545763 0.99969928 :BAN00007: 7 0.375989 0.545976 0.99915212 :BAN00008: 8 0.415318 0.566647 0.87677006 :BAN00009: 9 0.466468 1.224873 0.23082216 :BAN00010: 10 1.024996 2.300603 0.00000000 :BAN00011: 11 1.158777 2.311137 0.00000000 :BAN00012: 12 1.285221 2.367048 0.00000000 :BAN00013: 13 1.742918 3.318715 0.00000000 :BAN00014: 14 2.005637 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.)= 0.5405814044 :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 = 7.6136 (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 3.1876 4.1994 0.0159 1.0625 2.1251 0.0000 0.8830 0.8113 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 2.9926 -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: 0.2042 0.1805 0.1953 0.3161 4.1991 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.011399 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106443 :SUM : SUM OF EIGENVALUES = -8.302406497 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. 2.73621 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 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: :BAN00001: 1 -3.237803 -3.207526 1.00000000 :BAN00002: 2 -3.229666 -3.207466 1.00000000 :BAN00003: 3 -3.229271 -3.207281 1.00000000 :BAN00004: 4 -0.047051 0.417432 1.00000000 :BAN00005: 5 0.324052 0.522716 1.00000000 :BAN00006: 6 0.415978 0.705235 0.88153758 :BAN00007: 7 0.516224 0.705475 0.01201880 :BAN00008: 8 0.566237 0.728470 0.00000000 :BAN00009: 9 0.640686 1.262621 0.00000000 :BAN00010: 10 1.112219 2.311310 0.00000000 :BAN00011: 11 1.236068 2.323720 0.00000000 :BAN00012: 12 1.338024 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.)= 0.5405814044 :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: 0.2112 3.2178 1.9259 0.0116 1.0724 2.1453 0.0000 0.2778 0.4568 0.2778 0.9135 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 2.9915 -3.2202 0.0004 -3.2205 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 0.2214 0.2265 0.3856 1.9253 0.4305 0.0112 0.4493 :VZZ001: EFG INSIDE SPHERE 1 = -0.001505 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893557 :SUM : SUM OF EIGENVALUES = -8.509872322 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32406 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. 2.39711 in Band of energy 0.32406 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32406 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067910100 Ry :2S 001: 2S -59.055450681 Ry :2PP001: 2P* -50.845551141 Ry :2P 001: 2P -49.931335961 Ry :3S 001: 3S -5.867712346 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067537147 Ry :2S 001: 2S -58.963515663 Ry :2PP001: 2P* -50.775885089 Ry :2P 001: 2P -49.859824438 Ry :3S 001: 3S -5.681563431 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 7.211080 0.000000 15215.134853 15222.345933 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.077 0.000 -256.334 -303.410 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492904 DN = 0.523658 TOT = 1.016562 :NTO001: CHARGE SPHERE 1 UP = 13.612931 DN = 11.369231 TOT = 24.982162 :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 = 13.613972 DN = 11.368331 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011874 DN = 0.0008046 TOT = 0.0019920 :DIS : CHARGE DISTANCE ( 0.001187 for atom 1 spin 1) 0.003984 ****************************************************** * 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 1.472E-04 , 2.775E-02 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 2.033E-01 , 9.075E-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 = 13.613816 DN = 11.368466 TOT = 24.982282 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03063 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24535 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21472 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10714838E-02 -4.884E-07 -3.256E-06 :PUP002: 0 -1 -1 1.83335253E-04 -2.917E-07 -1.945E-06 :PUP003: 1 0 -1 1.83231430E-04 -3.398E-07 -2.265E-06 :PUP004: 1 -1 0 1.81604623E-04 -4.173E-07 -2.782E-06 :PUP005: 0 0 -2 -1.87493202E-03 1.076E-07 7.172E-07 :PUP006: 0 -2 0 -1.87541993E-03 6.653E-08 4.436E-07 :PUP007: 2 0 0 -1.87516044E-03 -1.565E-08 -1.043E-07 :PUP008: 1 -1 -2 -3.46343792E-03 2.103E-07 1.402E-06 :PUP009: 1 -2 -1 -3.46388330E-03 1.834E-07 1.223E-06 :PUP010: 2 -1 -1 -3.46395771E-03 1.758E-07 1.172E-06 :PUP011: 0 -2 -2 -3.56888298E-04 8.733E-08 5.822E-07 :PUP012: 2 0 -2 -3.56898648E-04 1.156E-07 7.707E-07 :PDN001: 0 0 0 1.98459799E-02 8.657E-07 5.771E-06 :PDN002: 0 -1 -1 -1.67913534E-03 -8.332E-09 -5.555E-08 :PDN003: 1 0 -1 -1.67791860E-03 -2.760E-07 -1.840E-06 :PDN004: 1 -1 0 -1.67772178E-03 -3.229E-07 -2.152E-06 :PDN005: 0 0 -2 -1.63998285E-03 -3.768E-07 -2.512E-06 :PDN006: 0 -2 0 -1.63994992E-03 -3.686E-07 -2.457E-06 :PDN007: 2 0 0 -1.63937587E-03 -4.807E-07 -3.204E-06 :PDN008: 1 -1 -2 -1.51130299E-03 2.964E-07 1.976E-06 :PDN009: 1 -2 -1 -1.51154433E-03 2.793E-07 1.862E-06 :PDN010: 2 -1 -1 -1.51117310E-03 2.105E-07 1.403E-06 :PDN011: 0 -2 -2 -7.22048528E-05 8.079E-08 5.386E-07 :PDN012: 2 0 -2 -7.23246789E-05 1.059E-07 7.063E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577264 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|| 1.00 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 = 0.00477 *10**21 V / m**2 V20 TOT/SRF= 0.00413 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 -0.00239 0.00000 0.00000 -0.00239 0.00000 0.00000 0.00000 -0.00239 0.00000 0.00000 -0.00239 0.00000 0.00000 0.00000 0.00477 0.00000 0.00000 0.00477 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 0.3487967E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2701840E-03 :DEN : DENSITY INTEGRAL = -1069.42492314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22260 -0.76670 v5,v5c,v5x -0.98930 -0.22260 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22258 -0.76671 v5,v5c,v5x -0.98928 -0.22258 -0.76671 :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: -3.3889962 -3.3885562 -3.3885262 -0.0716553 0.3746177 :EIG00006: 0.3746369 0.3786082 0.4693843 0.4694238 2.2955533 :EIG00011: 2.2955577 2.3128162 2.7811733 2.7811887 2.8219816 :EIG00016: 2.9711903 2.9712056 3.3893076 3.3893111 3.4122619 :EIG00021: 4.1923707 5.1679333 5.1679340 5.1797454 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 168 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: -3.2080224 -3.2075253 -3.2075176 -0.0437305 0.5145576 :EIG00006: 0.5145609 0.5190293 0.6455692 0.6455799 2.3073240 :EIG00011: 2.3073258 2.3229175 2.8192422 2.8192460 2.8881893 :EIG00016: 3.0179290 3.0179320 3.4286873 3.4286882 3.4528009 :EIG00021: 4.2309329 5.2221940 5.2221945 5.2352859 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388580 1.00000000 :BAN00002: 2 -3.408780 -3.388527 1.00000000 :BAN00003: 3 -3.408470 -3.388323 1.00000000 :BAN00004: 4 -0.074960 0.310070 1.00000000 :BAN00005: 5 0.201879 0.386177 1.00000000 :BAN00006: 6 0.298676 0.545744 0.99969893 :BAN00007: 7 0.375974 0.545957 0.99915142 :BAN00008: 8 0.415294 0.566622 0.87674332 :BAN00009: 9 0.466434 1.224876 0.23081321 :BAN00010: 10 1.024987 2.300611 0.00000000 :BAN00011: 11 1.158771 2.311145 0.00000000 :BAN00012: 12 1.285223 2.367056 0.00000000 :BAN00013: 13 1.742912 3.318725 0.00000000 :BAN00014: 14 2.005638 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.)= 0.5405564194 :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: 0.2045 3.1876 4.1995 0.0159 1.0625 2.1251 0.0000 0.8830 0.8113 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 2.9926 -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: 0.2042 0.1805 0.1953 0.3161 4.1991 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.010167 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106407 :SUM : SUM OF EIGENVALUES = -8.302606784 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55250 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. 2.73618 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 -3.237849 -3.207579 1.00000000 :BAN00002: 2 -3.229718 -3.207518 1.00000000 :BAN00003: 3 -3.229323 -3.207333 1.00000000 :BAN00004: 4 -0.047058 0.417403 1.00000000 :BAN00005: 5 0.324031 0.522677 1.00000000 :BAN00006: 6 0.415944 0.705189 0.88155437 :BAN00007: 7 0.516185 0.705429 0.01203299 :BAN00008: 8 0.566207 0.728420 0.00000000 :BAN00009: 9 0.640646 1.262611 0.00000000 :BAN00010: 10 1.112193 2.311308 0.00000000 :BAN00011: 11 1.236044 2.323716 0.00000000 :BAN00012: 12 1.338012 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.)= 0.5405564194 :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: 0.2112 3.2177 1.9260 0.0116 1.0724 2.1453 0.0000 0.2778 0.4568 0.2778 0.9135 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 2.9915 -3.2202 0.0004 -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: 0.2110 0.2214 0.2265 0.3855 1.9253 0.4305 0.0112 0.4493 :VZZ001: EFG INSIDE SPHERE 1 = -0.000413 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893587 :SUM : SUM OF EIGENVALUES = -8.510078516 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. 2.39695 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 -512.067965855 Ry :2S 001: 2S -59.055512367 Ry :2PP001: 2P* -50.845613094 Ry :2P 001: 2P -49.931397879 Ry :3S 001: 3S -5.867743750 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067593364 Ry :2S 001: 2S -58.963586881 Ry :2PP001: 2P* -50.775954427 Ry :2P 001: 2P -49.859893923 Ry :3S 001: 3S -5.681614418 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 7.210928 0.000000 15215.135289 15222.346217 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.082 0.000 -256.305 -303.387 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492880 DN = 0.523635 TOT = 1.016515 :NTO001: CHARGE SPHERE 1 UP = 13.612917 DN = 11.369286 TOT = 24.982203 :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 = 13.613816 DN = 11.368466 TOT = 24.982282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0009559 DN = 0.0007961 TOT = 0.0017520 :DIS : CHARGE DISTANCE ( 0.000956 for atom 1 spin 1) 0.003504 ****************************************************** * 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 1.235E-04 , 2.327E-02 % :CHARG: CLM CHARGE /ATOM 89.67430 RMS 1.778E-01 , 7.934E-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 1.22E-03 1.00E+00 :DIRM : MEMORY 1/ 8 RESCALE 114.87 :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 = 0.524225 TOT = 1.017760 :CTO001: CHARGE SPHERE 1 UP = 13.613504 DN = 11.368736 TOT = 24.982240 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03069 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24477 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10705069E-02 -9.769E-07 -3.452E-06 :PUP002: 0 -1 -1 1.82751795E-04 -5.835E-07 -1.535E-06 :PUP003: 1 0 -1 1.82551813E-04 -6.796E-07 -1.727E-06 :PUP004: 1 -1 0 1.80770103E-04 -8.345E-07 -2.162E-06 :PUP005: 0 0 -2 -1.87471686E-03 2.152E-07 6.458E-07 :PUP006: 0 -2 0 -1.87528686E-03 1.331E-07 4.121E-07 :PUP007: 2 0 0 -1.87519173E-03 -3.129E-08 -1.248E-08 :PUP008: 1 -1 -2 -3.46301730E-03 4.206E-07 1.217E-06 :PUP009: 1 -2 -1 -3.46351651E-03 3.668E-07 1.064E-06 :PUP010: 2 -1 -1 -3.46360613E-03 3.516E-07 1.044E-06 :PUP011: 0 -2 -2 -3.56713628E-04 1.747E-07 5.072E-07 :PUP012: 2 0 -2 -3.56667441E-04 2.312E-07 6.425E-07 :PDN001: 0 0 0 1.98477113E-02 1.731E-06 4.362E-06 :PDN002: 0 -1 -1 -1.67915201E-03 -1.666E-08 1.130E-07 :PDN003: 1 0 -1 -1.67847065E-03 -5.520E-07 -1.253E-06 :PDN004: 1 -1 0 -1.67836752E-03 -6.457E-07 -1.515E-06 :PDN005: 0 0 -2 -1.64073653E-03 -7.537E-07 -2.218E-06 :PDN006: 0 -2 0 -1.64068714E-03 -7.372E-07 -2.172E-06 :PDN007: 2 0 0 -1.64033722E-03 -9.613E-07 -2.741E-06 :PDN008: 1 -1 -2 -1.51071025E-03 5.927E-07 1.661E-06 :PDN009: 1 -2 -1 -1.51098569E-03 5.586E-07 1.563E-06 :PDN010: 2 -1 -1 -1.51075210E-03 4.210E-07 1.193E-06 :PDN011: 0 -2 -2 -7.20432761E-05 1.616E-07 4.875E-07 :PDN012: 2 0 -2 -7.21128001E-05 2.119E-07 6.004E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577620 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|| 1.00 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 = -0.00147 *10**21 V / m**2 V20 TOT/SRF= -0.00127 -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 0.00073 0.00000 0.00000 0.00073 0.00000 0.00000 0.00000 0.00073 0.00000 0.00000 0.00073 0.00000 0.00000 0.00000 -0.00147 0.00000 0.00000 -0.00147 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 0.3488852E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2704123E-03 :DEN : DENSITY INTEGRAL = -1069.42267458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98930 -0.22260 -0.76670 v5,v5c,v5x -0.98930 -0.22260 -0.76670 :VZERY:v0,v0c,v0x -0.98929 -0.22260 -0.76670 v5,v5c,v5x -0.98929 -0.22260 -0.76670 :VZERX:v0,v0c,v0x -0.98929 -0.22259 -0.76670 v5,v5c,v5x -0.98929 -0.22259 -0.76670 :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 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3807 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: -3.3890545 -3.3886067 -3.3885952 -0.0716468 0.3745879 :EIG00006: 0.3745955 0.3785723 0.4693378 0.4693521 2.2955693 :EIG00011: 2.2955710 2.3128318 2.7811805 2.7811864 2.8219786 :EIG00016: 2.9711966 2.9712025 3.3893103 3.3893117 3.4122636 :EIG00021: 4.1923791 5.1679438 5.1679441 5.1797555 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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)= 0.5345 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: -3.2081199 -3.2076221 -3.2076161 -0.0437439 0.5144741 :EIG00006: 0.5144790 0.5189462 0.6455000 0.6455064 2.3073168 :EIG00011: 2.3073189 2.3229114 2.8192277 2.8192330 2.8881624 :EIG00016: 3.0179079 3.0179127 3.4286538 3.4286549 3.4527687 :EIG00021: 4.2309162 5.2221761 5.2221766 5.2352677 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388649 1.00000000 :BAN00002: 2 -3.408848 -3.388596 1.00000000 :BAN00003: 3 -3.408538 -3.388392 1.00000000 :BAN00004: 4 -0.074952 0.310050 1.00000000 :BAN00005: 5 0.201833 0.386148 1.00000000 :BAN00006: 6 0.298664 0.545706 0.99969834 :BAN00007: 7 0.375944 0.545919 0.99915028 :BAN00008: 8 0.415247 0.566573 0.87669996 :BAN00009: 9 0.466364 1.224883 0.23079799 :BAN00010: 10 1.024969 2.300623 0.00000000 :BAN00011: 11 1.158758 2.311161 0.00000000 :BAN00012: 12 1.285226 2.367072 0.00000000 :BAN00013: 13 1.742899 3.318742 0.00000000 :BAN00014: 14 2.005635 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.)= 0.5405076219 :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: 0.2045 3.1876 4.1995 0.0159 1.0624 2.1251 0.0000 0.8830 0.8113 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 2.9926 -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: 0.2042 0.1805 0.1953 0.3161 4.1990 0.3938 0.0159 0.3894 :VZZ001: EFG INSIDE SPHERE 1 = -0.007696 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106347 :SUM : SUM OF EIGENVALUES = -8.303000171 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.11 in Band of energy 0.55246 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 0.60557 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.74 in Band of energy 0.60557 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 -3.237946 -3.207674 1.00000000 :BAN00002: 2 -3.229815 -3.207622 1.00000000 :BAN00003: 3 -3.229426 -3.207433 1.00000000 :BAN00004: 4 -0.047071 0.417342 1.00000000 :BAN00005: 5 0.323985 0.522601 1.00000000 :BAN00006: 6 0.415879 0.705098 0.88159111 :BAN00007: 7 0.516099 0.705332 0.01206232 :BAN00008: 8 0.566142 0.728324 0.00000000 :BAN00009: 9 0.640572 1.262590 0.00000000 :BAN00010: 10 1.112142 2.311302 0.00000000 :BAN00011: 11 1.235995 2.323707 0.00000000 :BAN00012: 12 1.337987 2.389523 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.)= 0.5405076219 :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: 0.2112 3.2177 1.9262 0.0115 1.0724 2.1453 0.0000 0.2778 0.4569 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 2.9915 -3.2203 0.0004 -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: 0.2110 0.2214 0.2264 0.3855 1.9255 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001343 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893654 :SUM : SUM OF EIGENVALUES = -8.510488646 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. 2.39665 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 -512.068077365 Ry :2S 001: 2S -59.055635739 Ry :2PP001: 2P* -50.845737000 Ry :2P 001: 2P -49.931521713 Ry :3S 001: 3S -5.867806558 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067705799 Ry :2S 001: 2S -58.963729318 Ry :2PP001: 2P* -50.776093104 Ry :2P 001: 2P -49.860032891 Ry :3S 001: 3S -5.681716390 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 7.210598 0.000000 15215.136160 15222.346758 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.094 0.000 -256.246 -303.340 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492834 DN = 0.523589 TOT = 1.016423 :NTO001: CHARGE SPHERE 1 UP = 13.612903 DN = 11.369398 TOT = 24.982301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493536 DN = 0.524225 TOT = 1.017760 :OTO001: CHARGE SPHERE 1 UP = 13.613504 DN = 11.368736 TOT = 24.982240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0004911 DN = 0.0007906 TOT = 0.0012817 :DIS : CHARGE DISTANCE ( 0.000791 for atom 1 spin 2) 0.002563 ****************************************************** * 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 9.125E-05 , 1.720E-02 % :CHARG: CLM CHARGE /ATOM 89.67427 RMS 1.284E-01 , 5.730E-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 8.56E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.22E-03 1.00E+00 3 2.00E-01 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 2.00E-01 1.99E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.8211E+00 0.4902E+00 0.9805E+00 0.8212E+00 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : SLambda= 0.6310403 Max 0.6310403 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.356180E+00 0.000000E+00 1.348320E+00 1.999547E+00 2.855290E+00 0.000000E+00 2 -6.661338E-16 0.000000E+00 1.110223E-16 4.533150E-04 5.138699E-04 0.000000E+00 :INFO : Singular value 2.855E+00 Weight 1.000E+00 Projection 3.275E-03 :INFO : Singular value 5.139E-04 Weight 8.685E-01 Projection 2.282E-01 :RANK : ACTIVE 1.87/2 = 93.42 % :TRUST: Step 1.64E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 2/8 RESCALE 114.79 RED 0.73 PRED 1.00 NEXT 0.52 :DIRP : |MSR1|= 4.552E-03 |PRATT|= 5.146E-03 ANGLE= 34.3 DEGREES :DIRQ : |MSR1|= 4.801E-03 |PRATT|= 5.138E-03 ANGLE= 5.5 DEGREES :DIRT : |MSR1|= 6.616E-03 |PRATT|= 7.272E-03 ANGLE= 24.1 DEGREES :MIX : MSD1 REGULARIZATION: 2.00E-04 GREED: 0.2521 Newton 1.00 0.910 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493509 DN = 0.524302 TOT = 1.017811 :CTO001: CHARGE SPHERE 1 UP = 13.612882 DN = 11.369308 TOT = 24.982189 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03079 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24357 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21278 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10684556E-02 -2.051E-06 -4.180E-06 :PUP002: 0 -1 -1 1.81890752E-04 -8.610E-07 -7.142E-07 :PUP003: 1 0 -1 1.81650650E-04 -9.012E-07 -6.489E-07 :PUP004: 1 -1 0 1.79592847E-04 -1.177E-06 -9.238E-07 :PUP005: 0 0 -2 -1.87433729E-03 3.796E-07 5.307E-07 :PUP006: 0 -2 0 -1.87505817E-03 2.287E-07 3.771E-07 :PUP007: 2 0 0 -1.87519267E-03 -9.414E-10 1.990E-07 :PUP008: 1 -1 -2 -3.46235481E-03 6.625E-07 9.026E-07 :PUP009: 1 -2 -1 -3.46295261E-03 5.639E-07 8.024E-07 :PUP010: 2 -1 -1 -3.46303083E-03 5.753E-07 8.446E-07 :PUP011: 0 -2 -2 -3.56387282E-04 3.263E-07 3.614E-07 :PUP012: 2 0 -2 -3.56279894E-04 3.875E-07 3.905E-07 :PDN001: 0 0 0 1.98507592E-02 3.048E-06 1.227E-06 :PDN002: 0 -1 -1 -1.67899202E-03 1.600E-07 4.802E-07 :PDN003: 1 0 -1 -1.67902103E-03 -5.504E-07 -5.319E-08 :PDN004: 1 -1 0 -1.67907105E-03 -7.035E-07 -2.176E-07 :PDN005: 0 0 -2 -1.64229253E-03 -1.556E-06 -1.610E-06 :PDN006: 0 -2 0 -1.64234978E-03 -1.663E-06 -1.527E-06 :PDN007: 2 0 0 -1.64206436E-03 -1.727E-06 -1.832E-06 :PDN008: 1 -1 -2 -1.50974922E-03 9.610E-07 1.065E-06 :PDN009: 1 -2 -1 -1.51007799E-03 9.077E-07 9.948E-07 :PDN010: 2 -1 -1 -1.51003775E-03 7.143E-07 7.930E-07 :PDN011: 0 -2 -2 -7.16300337E-05 4.132E-07 3.579E-07 :PDN012: 2 0 -2 -7.18146119E-05 2.982E-07 4.223E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577388 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|| 1.00 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 = -0.00781 *10**21 V / m**2 V20 TOT/SRF= -0.00676 -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 0.00390 0.00000 0.00000 0.00390 0.00000 0.00000 0.00000 0.00390 0.00000 0.00000 0.00390 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 0.3490863E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2709025E-03 :DEN : DENSITY INTEGRAL = -1069.42404777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98929 -0.22261 -0.76669 v5,v5c,v5x -0.98929 -0.22261 -0.76669 :VZERY:v0,v0c,v0x -0.98929 -0.22261 -0.76668 v5,v5c,v5x -0.98929 -0.22261 -0.76668 :VZERX:v0,v0c,v0x -0.98930 -0.22262 -0.76668 v5,v5c,v5x -0.98930 -0.22262 -0.76668 :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: -3.3889881 -3.3885403 -3.3885288 -0.0716089 0.3746615 :EIG00006: 0.3746664 0.3786447 0.4693749 0.4693922 2.2956051 :EIG00011: 2.2956073 2.3128678 2.7812171 2.7812230 2.8220233 :EIG00016: 2.9712346 2.9712403 3.3893602 3.3893608 3.4123124 :EIG00021: 4.1924241 5.1679951 5.1679952 5.1798071 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 168 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)= 0.3405 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: -3.2081348 -3.2076440 -3.2076227 -0.0437489 0.5144401 :EIG00006: 0.5144545 0.5189169 0.6454976 0.6455220 2.3073108 :EIG00011: 2.3073142 2.3229058 2.8192270 2.8192394 2.8881593 :EIG00016: 3.0179045 3.0179171 3.4286399 3.4286430 3.4527570 :EIG00021: 4.2309108 5.2221710 5.2221718 5.2352629 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.416039 -3.388577 1.00000000 :BAN00002: 2 -3.408782 -3.388540 1.00000000 :BAN00003: 3 -3.408484 -3.388329 1.00000000 :BAN00004: 4 -0.074914 0.310113 1.00000000 :BAN00005: 5 0.201874 0.386226 1.00000000 :BAN00006: 6 0.298717 0.545790 0.99969594 :BAN00007: 7 0.376015 0.545998 0.99914409 :BAN00008: 8 0.415280 0.566652 0.87648748 :BAN00009: 9 0.466406 1.224926 0.23077339 :BAN00010: 10 1.025017 2.300659 0.00000000 :BAN00011: 11 1.158810 2.311199 0.00000000 :BAN00012: 12 1.285270 2.367108 0.00000000 :BAN00013: 13 1.742938 3.318777 0.00000000 :BAN00014: 14 2.005675 3.318779 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.)= 0.5405573420 :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: 0.2045 3.1876 4.1991 0.0159 1.0624 2.1251 0.0000 0.8830 0.8113 0.8827 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 2.9926 -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: 0.2042 0.1806 0.1953 0.3161 4.1988 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.003570 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106100 :SUM : SUM OF EIGENVALUES = -8.302653935 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. 2.73608 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 -3.237967 -3.207674 1.00000000 :BAN00002: 2 -3.229822 -3.207644 1.00000000 :BAN00003: 3 -3.229448 -3.207444 1.00000000 :BAN00004: 4 -0.047076 0.417315 1.00000000 :BAN00005: 5 0.323982 0.522577 1.00000000 :BAN00006: 6 0.415859 0.705072 0.88177368 :BAN00007: 7 0.516060 0.705296 0.01212948 :BAN00008: 8 0.566139 0.728298 0.00000000 :BAN00009: 9 0.640585 1.262579 0.00000000 :BAN00010: 10 1.112134 2.311298 0.00000000 :BAN00011: 11 1.235982 2.323701 0.00000000 :BAN00012: 12 1.337976 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.)= 0.5405573420 :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: 0.2112 3.2177 1.9264 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 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 2.9915 -3.2203 0.0004 -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: 0.2110 0.2214 0.2264 0.3855 1.9258 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.003703 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893904 :SUM : SUM OF EIGENVALUES = -8.510437872 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. 2.39674 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 -512.067935924 Ry :2S 001: 2S -59.055542112 Ry :2PP001: 2P* -50.845638961 Ry :2P 001: 2P -49.931424052 Ry :3S 001: 3S -5.867738758 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067565916 Ry :2S 001: 2S -58.963674429 Ry :2PP001: 2P* -50.776024910 Ry :2P 001: 2P -49.859965825 Ry :3S 001: 3S -5.681730986 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 7.210749 0.000000 15215.134621 15222.345370 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.063 0.000 -256.119 -303.182 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492850 DN = 0.523608 TOT = 1.016458 :NTO001: CHARGE SPHERE 1 UP = 13.612641 DN = 11.369628 TOT = 24.982270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493509 DN = 0.524302 TOT = 1.017811 :OTO001: CHARGE SPHERE 1 UP = 13.612882 DN = 11.369308 TOT = 24.982189 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002638 DN = 0.0003951 TOT = 0.0006590 :DIS : CHARGE DISTANCE ( 0.000395 for atom 1 spin 2) 0.001318 ****************************************************** * 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 4.091E-05 , 7.711E-03 % :CHARG: CLM CHARGE /ATOM 89.67435 RMS 4.911E-02 , 2.192E-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 8.56E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.22E-03 1.00E+00 3 2.00E-01 7.30E-01 1.00E+00 1.64E+00 6.31E-01 2.00E-01 1.99E-03 1.00E+00 4 2.52E-01 -1.00E+00 5.22E-01 -1.00E+01 1.00E+00 9.10E-01 6.62E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1183E+01 0.5186E+00 0.1239E+01 0.1203E+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : SLambda= 0.5975534 Max 0.5975534 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.397436E+00 0.000000E+00 4.193040E+00 2.895842E+00 4.924350E+00 0.000000E+00 2 -7.598419E-17 0.000000E+00 3.107568E-03 1.041148E-01 4.830156E-05 0.000000E+00 3 1.095487E-02 0.000000E+00 5.395548E-17 4.280093E-05 1.122973E-01 0.000000E+00 :INFO : Singular value 4.925E+00 Weight 1.000E+00 Projection 7.297E-04 :INFO : Singular value 1.123E-01 Weight 1.000E+00 Projection -7.317E-03 :INFO : Singular value 4.830E-05 Weight 2.707E-02 Projection 7.157E-04 :RANK : ACTIVE 2.03/3 = 67.57 % :TRUST: Step 3.04E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 3/8 RESCALE 111.41 RED 0.42 PRED 0.52 NEXT 0.55 :DIRP : |MSR1|= 1.441E-03 |PRATT|= 2.239E-03 ANGLE= 70.8 DEGREES :DIRQ : |MSR1|= 2.050E-03 |PRATT|= 1.966E-03 ANGLE= 16.0 DEGREES :DIRT : |MSR1|= 2.506E-03 |PRATT|= 2.980E-03 ANGLE= 48.6 DEGREES :MIX : MSD1 REGULARIZATION: 2.90E-04 GREED: 0.3000 Newton 1.00 0.841 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493499 DN = 0.524319 TOT = 1.017818 :CTO001: CHARGE SPHERE 1 UP = 13.612593 DN = 11.369589 TOT = 24.982182 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03082 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24300 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21218 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10677317E-02 -7.238E-07 -1.839E-06 :PUP002: 0 -1 -1 1.81529621E-04 -3.611E-07 -2.455E-07 :PUP003: 1 0 -1 1.81432691E-04 -2.180E-07 9.084E-08 :PUP004: 1 -1 0 1.79313941E-04 -2.789E-07 1.017E-07 :PUP005: 0 0 -2 -1.87422658E-03 1.107E-07 1.436E-07 :PUP006: 0 -2 0 -1.87498408E-03 7.409E-08 1.419E-07 :PUP007: 2 0 0 -1.87507700E-03 1.157E-07 3.491E-07 :PUP008: 1 -1 -2 -3.46212852E-03 2.263E-07 3.188E-07 :PUP009: 1 -2 -1 -3.46275104E-03 2.016E-07 3.162E-07 :PUP010: 2 -1 -1 -3.46277012E-03 2.607E-07 4.374E-07 :PUP011: 0 -2 -2 -3.56227943E-04 1.593E-07 1.782E-07 :PUP012: 2 0 -2 -3.56183916E-04 9.598E-08 1.445E-08 :PDN001: 0 0 0 1.98516189E-02 8.597E-07 -9.899E-07 :PDN002: 0 -1 -1 -1.67898333E-03 8.684E-09 1.148E-07 :PDN003: 1 0 -1 -1.67894365E-03 7.738E-08 6.392E-07 :PDN004: 1 -1 0 -1.67902246E-03 4.859E-08 6.433E-07 :PDN005: 0 0 -2 -1.64294119E-03 -6.487E-07 -5.203E-07 :PDN006: 0 -2 0 -1.64301100E-03 -6.612E-07 -3.308E-07 :PDN007: 2 0 0 -1.64265805E-03 -5.937E-07 -4.189E-07 :PDN008: 1 -1 -2 -1.50946061E-03 2.886E-07 2.095E-07 :PDN009: 1 -2 -1 -1.50980541E-03 2.726E-07 1.897E-07 :PDN010: 2 -1 -1 -1.50978388E-03 2.539E-07 2.243E-07 :PDN011: 0 -2 -2 -7.14505642E-05 1.795E-07 8.695E-08 :PDN012: 2 0 -2 -7.16955510E-05 1.191E-07 1.982E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577133 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|| 1.00 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 = -0.00514 *10**21 V / m**2 V20 TOT/SRF= -0.00445 -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 0.00257 0.00000 0.00000 0.00257 0.00000 0.00000 0.00000 0.00257 0.00000 0.00000 0.00257 0.00000 0.00000 0.00000 -0.00514 0.00000 0.00000 -0.00514 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 0.3491641E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711079E-03 :DEN : DENSITY INTEGRAL = -1069.42421081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98929 -0.22261 -0.76668 v5,v5c,v5x -0.98929 -0.22261 -0.76668 :VZERY:v0,v0c,v0x -0.98929 -0.22261 -0.76667 v5,v5c,v5x -0.98929 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98929 -0.22262 -0.76667 v5,v5c,v5x -0.98929 -0.22262 -0.76667 :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 1 124 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: -3.3889656 -3.3885162 -3.3885082 -0.0715990 0.3746881 :EIG00006: 0.3746907 0.3786701 0.4693886 0.4694019 2.2956138 :EIG00011: 2.2956160 2.3128764 2.7812262 2.7812307 2.8220346 :EIG00016: 2.9712441 2.9712482 3.3893743 3.3893745 3.4123259 :EIG00021: 4.1924333 5.1680038 5.1680039 5.1798156 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 127 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: -3.2081537 -3.2076601 -3.2076451 -0.0437543 0.5144199 :EIG00006: 0.5144300 0.5188945 0.6454927 0.6455106 2.3073061 :EIG00011: 2.3073093 2.3229010 2.8192244 2.8192350 2.8881509 :EIG00016: 3.0178998 3.0179102 3.4286298 3.4286319 3.4527467 :EIG00021: 4.2309011 5.2221577 5.2221583 5.2352492 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.416015 -3.388558 1.00000000 :BAN00002: 2 -3.408761 -3.388516 1.00000000 :BAN00003: 3 -3.408460 -3.388307 1.00000000 :BAN00004: 4 -0.074904 0.310136 1.00000000 :BAN00005: 5 0.201884 0.386250 1.00000000 :BAN00006: 6 0.298734 0.545817 0.99969484 :BAN00007: 7 0.376043 0.546027 0.99914122 :BAN00008: 8 0.415293 0.566678 0.87638932 :BAN00009: 9 0.466417 1.224938 0.23076070 :BAN00010: 10 1.025031 2.300668 0.00000000 :BAN00011: 11 1.158825 2.311208 0.00000000 :BAN00012: 12 1.285283 2.367116 0.00000000 :BAN00013: 13 1.742948 3.318785 0.00000000 :BAN00014: 14 2.005686 3.318787 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.)= 0.5405721908 :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: 0.2045 3.1876 4.1990 0.0159 1.0624 2.1251 0.0000 0.8830 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 2.9926 -3.4001 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004030 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105987 :SUM : SUM OF EIGENVALUES = -8.302556322 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. 2.73608 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 -3.237983 -3.207699 1.00000000 :BAN00002: 2 -3.229844 -3.207660 1.00000000 :BAN00003: 3 -3.229464 -3.207465 1.00000000 :BAN00004: 4 -0.047082 0.417301 1.00000000 :BAN00005: 5 0.323978 0.522554 1.00000000 :BAN00006: 6 0.415840 0.705045 0.88185608 :BAN00007: 7 0.516042 0.705274 0.01216145 :BAN00008: 8 0.566133 0.728271 0.00000000 :BAN00009: 9 0.640573 1.262572 0.00000000 :BAN00010: 10 1.112122 2.311293 0.00000000 :BAN00011: 11 1.235969 2.323696 0.00000000 :BAN00012: 12 1.337967 2.389510 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.)= 0.5405721908 :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: 0.2112 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9139 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 2.9915 -3.2203 0.0004 -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: 0.2110 0.2214 0.2264 0.3855 1.9259 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.002658 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894015 :SUM : SUM OF EIGENVALUES = -8.510472114 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. 2.39672 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 -512.067919615 Ry :2S 001: 2S -59.055524738 Ry :2PP001: 2P* -50.845622779 Ry :2P 001: 2P -49.931407769 Ry :3S 001: 3S -5.867715796 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067549936 Ry :2S 001: 2S -58.963677594 Ry :2PP001: 2P* -50.776024380 Ry :2P 001: 2P -49.859965602 Ry :3S 001: 3S -5.681750658 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 7.210786 0.000000 15215.134446 15222.345232 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.044 0.000 -256.057 -303.101 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492857 DN = 0.523612 TOT = 1.016469 :NTO001: CHARGE SPHERE 1 UP = 13.612519 DN = 11.369739 TOT = 24.982259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493499 DN = 0.524319 TOT = 1.017818 :OTO001: CHARGE SPHERE 1 UP = 13.612593 DN = 11.369589 TOT = 24.982182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0001272 DN = 0.0002080 TOT = 0.0003352 :DIS : CHARGE DISTANCE ( 0.000208 for atom 1 spin 2) 0.000670 ****************************************************** * 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 3.502E-05 , 6.600E-03 % :CHARG: CLM CHARGE /ATOM 89.67436 RMS 1.771E-02 , 7.906E-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 8.56E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.22E-03 1.00E+00 3 2.00E-01 7.30E-01 1.00E+00 1.64E+00 6.31E-01 2.00E-01 1.99E-03 1.00E+00 4 2.52E-01 4.16E-01 5.22E-01 3.04E+00 5.98E-01 9.10E-01 6.62E-03 1.00E+00 5 3.00E-01 -1.00E+00 5.48E-01 -1.00E+01 1.00E+00 8.41E-01 2.51E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1278E+01 0.5626E+00 0.1312E+01 0.1311E+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 4.864537E+00 0.000000E+00 6.463206E+00 3.761752E+00 8.624767E+00 0.000000E+00 2 9.799534E-02 0.000000E+00 6.738573E-02 2.097493E-01 3.056971E-01 0.000000E+00 3 -2.324479E-18 0.000000E+00 8.562535E-04 2.846922E-02 3.445160E-05 0.000000E+00 4 3.215163E-03 0.000000E+00 -3.917787E-17 2.904874E-05 3.524865E-02 0.000000E+00 :INFO : Singular value 8.626E+00 Weight 1.000E+00 Projection -1.637E-05 :INFO : Singular value 3.057E-01 Weight 1.000E+00 Projection -3.090E-03 :INFO : Singular value 3.524E-02 Weight 9.999E-01 Projection 2.499E-03 :INFO : Singular value 3.445E-05 Weight 8.318E-03 Projection 1.092E-03 :RANK : ACTIVE 3.01/4 = 75.21 % :TRUST: Step 2.48E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 4/8 RESCALE 96.94 RED 0.65 PRED 0.55 NEXT 0.53 :DIRP : |MSR1|= 3.892E-04 |PRATT|= 1.668E-03 ANGLE= 33.4 DEGREES :DIRQ : |MSR1|= 6.981E-04 |PRATT|= 7.090E-04 ANGLE= 24.0 DEGREES :DIRT : |MSR1|= 7.993E-04 |PRATT|= 1.812E-03 ANGLE= 46.7 DEGREES :MIX : MSE1 REGULARIZATION: 3.76E-04 GREED: 0.3000 Newton 1.00 0.441 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493497 DN = 0.524304 TOT = 1.017801 :CTO001: CHARGE SPHERE 1 UP = 13.612488 DN = 11.369712 TOT = 24.982199 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03081 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24278 :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 2.10676465E-02 -8.528E-08 -9.487E-07 :PUP002: 0 -1 -1 1.81470019E-04 -5.960E-08 1.577E-08 :PUP003: 1 0 -1 1.81507122E-04 7.443E-08 1.844E-07 :PUP004: 1 -1 0 1.79427892E-04 1.140E-07 2.579E-07 :PUP005: 0 0 -2 -1.87422552E-03 1.063E-09 6.092E-08 :PUP006: 0 -2 0 -1.87496589E-03 1.819E-08 9.451E-08 :PUP007: 2 0 0 -1.87495191E-03 1.251E-07 2.426E-07 :PUP008: 1 -1 -2 -3.46210233E-03 2.619E-08 1.422E-07 :PUP009: 1 -2 -1 -3.46271420E-03 3.684E-08 1.636E-07 :PUP010: 2 -1 -1 -3.46268682E-03 8.330E-08 2.189E-07 :PUP011: 0 -2 -2 -3.56186122E-04 4.182E-08 3.671E-08 :PUP012: 2 0 -2 -3.56214035E-04 -3.012E-08 -5.348E-08 :PDN001: 0 0 0 1.98512993E-02 -3.195E-07 -1.587E-06 :PDN002: 0 -1 -1 -1.67891134E-03 7.199E-08 2.529E-07 :PDN003: 1 0 -1 -1.67862097E-03 3.227E-07 5.948E-07 :PDN004: 1 -1 0 -1.67867350E-03 3.490E-07 6.308E-07 :PDN005: 0 0 -2 -1.64307693E-03 -1.357E-07 -2.997E-08 :PDN006: 0 -2 0 -1.64310416E-03 -9.315E-08 1.734E-07 :PDN007: 2 0 0 -1.64272545E-03 -6.740E-08 -4.234E-08 :PDN008: 1 -1 -2 -1.50949857E-03 -3.796E-08 -3.852E-08 :PDN009: 1 -2 -1 -1.50984156E-03 -3.615E-08 -4.299E-08 :PDN010: 2 -1 -1 -1.50978249E-03 1.390E-09 -7.392E-09 :PDN011: 0 -2 -2 -7.14273716E-05 2.319E-08 -7.398E-08 :PDN012: 2 0 -2 -7.16528953E-05 4.266E-08 1.298E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577148 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|| 1.00 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 = -0.00140 *10**21 V / m**2 V20 TOT/SRF= -0.00121 -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 0.00070 0.00000 0.00000 0.00070 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 0.00070 0.00000 0.00000 0.00000 -0.00140 0.00000 0.00000 -0.00140 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 0.3491767E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711618E-03 :DEN : DENSITY INTEGRAL = -1069.42405790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98929 -0.22261 -0.76668 v5,v5c,v5x -0.98929 -0.22261 -0.76668 :VZERY:v0,v0c,v0x -0.98929 -0.22261 -0.76667 v5,v5c,v5x -0.98929 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98929 -0.22261 -0.76667 v5,v5c,v5x -0.98929 -0.22261 -0.76667 :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 1 127 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: -3.3889585 -3.3885055 -3.3885048 -0.0716035 0.3746947 :EIG00006: 0.3746968 0.3786765 0.4693984 0.4693999 2.2956088 :EIG00011: 2.2956098 2.3128707 2.7812236 2.7812239 2.8220318 :EIG00016: 2.9712415 2.9712418 3.3893709 3.3893718 3.4123227 :EIG00021: 4.1924286 5.1679987 5.1679990 5.1798106 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 169 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: -3.2081663 -3.2076684 -3.2076627 -0.0437594 0.5144107 :EIG00006: 0.5144147 0.5188822 0.6454887 0.6454965 2.3073020 :EIG00011: 2.3073046 2.3228967 2.8192209 2.8192281 2.8881434 :EIG00016: 3.0178954 3.0179019 3.4286234 3.4286241 3.4527396 :EIG00021: 4.2308940 5.2221488 5.2221493 5.2352402 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388559 1.00000000 :BAN00002: 2 -3.408758 -3.388506 1.00000000 :BAN00003: 3 -3.408448 -3.388301 1.00000000 :BAN00004: 4 -0.074908 0.310140 1.00000000 :BAN00005: 5 0.201884 0.386254 1.00000000 :BAN00006: 6 0.298735 0.545822 0.99969438 :BAN00007: 7 0.376051 0.546035 0.99914000 :BAN00008: 8 0.415302 0.566685 0.87634736 :BAN00009: 9 0.466416 1.224934 0.23075489 :BAN00010: 10 1.025030 2.300661 0.00000000 :BAN00011: 11 1.158824 2.311202 0.00000000 :BAN00012: 12 1.285280 2.367111 0.00000000 :BAN00013: 13 1.742947 3.318780 0.00000000 :BAN00014: 14 2.005683 3.318780 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.)= 0.5405746765 :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 3.1876 4.1990 0.0159 1.0624 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006437 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105937 :SUM : SUM OF EIGENVALUES = -8.302543404 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 -3.237992 -3.207721 1.00000000 :BAN00002: 2 -3.229861 -3.207668 1.00000000 :BAN00003: 3 -3.229472 -3.207480 1.00000000 :BAN00004: 4 -0.047087 0.417294 1.00000000 :BAN00005: 5 0.323975 0.522539 1.00000000 :BAN00006: 6 0.415828 0.705028 0.88188902 :BAN00007: 7 0.516036 0.705264 0.01217435 :BAN00008: 8 0.566129 0.728253 0.00000000 :BAN00009: 9 0.640560 1.262567 0.00000000 :BAN00010: 10 1.112113 2.311288 0.00000000 :BAN00011: 11 1.235961 2.323691 0.00000000 :BAN00012: 12 1.337961 2.389505 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.)= 0.5405746765 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9139 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 2.9915 -3.2203 0.0004 -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: 0.2110 0.2214 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001149 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894063 :SUM : SUM OF EIGENVALUES = -8.510511543 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. 2.39669 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 -512.067941594 Ry :2S 001: 2S -59.055528339 Ry :2PP001: 2P* -50.845629292 Ry :2P 001: 2P -49.931414038 Ry :3S 001: 3S -5.867708359 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067571645 Ry :2S 001: 2S -58.963691464 Ry :2PP001: 2P* -50.776038564 Ry :2P 001: 2P -49.859979755 Ry :3S 001: 3S -5.681763748 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 7.210807 0.000000 15215.134693 15222.345500 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.029 0.000 -256.031 -303.061 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492865 DN = 0.523612 TOT = 1.016477 :NTO001: CHARGE SPHERE 1 UP = 13.612463 DN = 11.369785 TOT = 24.982247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493497 DN = 0.524304 TOT = 1.017801 :OTO001: CHARGE SPHERE 1 UP = 13.612488 DN = 11.369712 TOT = 24.982199 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000604 DN = 0.0001047 TOT = 0.0001651 :DIS : CHARGE DISTANCE ( 0.000105 for atom 1 spin 2) 0.000330 ****************************************************** * 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 2.385E-05 , 4.495E-03 % :CHARG: CLM CHARGE /ATOM 89.67434 RMS 1.336E-02 , 5.962E-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 8.56E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.22E-03 1.00E+00 3 2.00E-01 7.30E-01 1.00E+00 1.64E+00 6.31E-01 2.00E-01 1.99E-03 1.00E+00 4 2.52E-01 4.16E-01 5.22E-01 3.04E+00 5.98E-01 9.10E-01 6.62E-03 1.00E+00 5 3.00E-01 6.55E-01 5.48E-01 2.48E+00 1.00E+00 8.41E-01 2.51E-03 1.00E+00 6 3.00E-01 -1.00E+00 5.31E-01 -1.00E+01 1.00E+00 4.41E-01 7.99E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1216E+01 0.5769E+00 0.1368E+01 0.1368E+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : SLambda= 1.1933750 Max 1.1933750 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.906297E+00 0.000000E+00 6.847919E+00 3.657037E+00 9.511993E+00 0.000000E+00 2 7.318112E-01 0.000000E+00 5.433822E-01 1.300988E+00 2.173446E+00 0.000000E+00 3 -6.477495E-17 0.000000E+00 4.191983E-03 3.889866E-02 4.286400E-02 0.000000E+00 4 2.517307E-03 2.622610E-03 6.265418E-04 3.062785E-03 1.606622E-05 0.000000E+00 5 2.517307E-03 -2.622610E-03 2.712545E-16 1.387352E-05 6.066052E-03 0.000000E+00 :INFO : Singular value 9.515E+00 Weight 1.000E+00 Projection -2.066E-05 :INFO : Singular value 2.173E+00 Weight 1.000E+00 Projection -3.393E-04 :INFO : Singular value 4.344E-02 Weight 9.999E-01 Projection 2.498E-03 :INFO : Singular value 5.988E-03 Weight 9.963E-01 Projection -1.518E-02 :INFO : Singular value 1.606E-05 Weight 1.924E-03 Projection -1.264E-05 :RANK : ACTIVE 4.00/5 = 79.96 % :TRUST: Step 2.57E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 5/8 RESCALE 85.55 RED 0.70 PRED 0.53 NEXT 0.51 :DIRP : |MSR1|= 4.867E-04 |PRATT|= 1.002E-03 ANGLE= 21.9 DEGREES :DIRQ : |MSR1|= 6.197E-04 |PRATT|= 5.346E-04 ANGLE= 16.3 DEGREES :DIRT : |MSR1|= 7.880E-04 |PRATT|= 1.136E-03 ANGLE= 30.6 DEGREES :MIX : MSE1 REGULARIZATION: 3.66E-04 GREED: 0.3000 Newton 1.00 0.694 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493497 DN = 0.524285 TOT = 1.017781 :CTO001: CHARGE SPHERE 1 UP = 13.612436 DN = 11.369782 TOT = 24.982219 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03079 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24265 :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 2.10675652E-02 -8.123E-08 -5.851E-07 :PUP002: 0 -1 -1 1.81503156E-04 3.314E-08 5.914E-08 :PUP003: 1 0 -1 1.81422926E-04 -8.420E-08 -1.354E-08 :PUP004: 1 -1 0 1.79365526E-04 -6.237E-08 1.824E-08 :PUP005: 0 0 -2 -1.87415236E-03 7.316E-08 9.463E-08 :PUP006: 0 -2 0 -1.87488664E-03 7.925E-08 1.065E-07 :PUP007: 2 0 0 -1.87497762E-03 -2.571E-08 4.538E-08 :PUP008: 1 -1 -2 -3.46201708E-03 8.524E-08 1.394E-07 :PUP009: 1 -2 -1 -3.46262266E-03 9.153E-08 1.489E-07 :PUP010: 2 -1 -1 -3.46266141E-03 2.541E-08 1.030E-07 :PUP011: 0 -2 -2 -3.56268868E-04 -8.275E-08 -6.256E-08 :PUP012: 2 0 -2 -3.56176898E-04 3.714E-08 2.011E-08 :PDN001: 0 0 0 1.98507281E-02 -5.712E-07 -1.121E-06 :PDN002: 0 -1 -1 -1.67858580E-03 3.255E-07 3.499E-07 :PDN003: 1 0 -1 -1.67847778E-03 1.432E-07 2.497E-07 :PDN004: 1 -1 0 -1.67852506E-03 1.484E-07 2.567E-07 :PDN005: 0 0 -2 -1.64303897E-03 3.797E-08 7.505E-08 :PDN006: 0 -2 0 -1.64297214E-03 1.320E-07 2.374E-07 :PDN007: 2 0 0 -1.64284950E-03 -1.241E-07 -9.836E-08 :PDN008: 1 -1 -2 -1.50951253E-03 -1.395E-08 2.264E-09 :PDN009: 1 -2 -1 -1.50985764E-03 -1.608E-08 -3.720E-09 :PDN010: 2 -1 -1 -1.50983011E-03 -4.762E-08 -3.211E-08 :PDN011: 0 -2 -2 -7.15132841E-05 -8.591E-08 -1.171E-07 :PDN012: 2 0 -2 -7.15716023E-05 8.129E-08 1.147E-07 :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 --------- :ITE046: 46. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00632 *10**21 V / m**2 V20 TOT/SRF= -0.00548 -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 0.00316 0.00000 0.00000 0.00316 0.00000 0.00000 0.00000 0.00316 0.00000 0.00000 0.00316 0.00000 0.00000 0.00000 -0.00632 0.00000 0.00000 -0.00632 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 0.3491725E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711780E-03 :DEN : DENSITY INTEGRAL = -1069.42390442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98929 -0.22262 -0.76667 v5,v5c,v5x -0.98929 -0.22262 -0.76667 :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: -3.3889586 -3.3885104 -3.3884998 -0.0716125 0.3746918 :EIG00006: 0.3746970 0.3786752 0.4693899 0.4694047 2.2955987 :EIG00011: 2.2956003 2.3128609 2.7812124 2.7812172 2.8220241 :EIG00016: 2.9712305 2.9712352 3.3893628 3.3893636 3.4123145 :EIG00021: 4.1924198 5.1679897 5.1679898 5.1798016 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 129 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: -3.2081788 -3.2076864 -3.2076687 -0.0437661 0.5143955 :EIG00006: 0.5144072 0.5188708 0.6454716 0.6454924 2.3072958 :EIG00011: 2.3072989 2.3228909 2.8192120 2.8192230 2.8881350 :EIG00016: 3.0178855 3.0178965 3.4286150 3.4286175 3.4527321 :EIG00021: 4.2308864 5.2221400 5.2221406 5.2352313 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388549 1.00000000 :BAN00002: 2 -3.408753 -3.388510 1.00000000 :BAN00003: 3 -3.408454 -3.388299 1.00000000 :BAN00004: 4 -0.074917 0.310135 1.00000000 :BAN00005: 5 0.201881 0.386256 1.00000000 :BAN00006: 6 0.298729 0.545826 0.99969417 :BAN00007: 7 0.376045 0.546033 0.99913940 :BAN00008: 8 0.415293 0.566688 0.87632535 :BAN00009: 9 0.466420 1.224926 0.23075198 :BAN00010: 10 1.025025 2.300652 0.00000000 :BAN00011: 11 1.158818 2.311192 0.00000000 :BAN00012: 12 1.285273 2.367101 0.00000000 :BAN00013: 13 1.742938 3.318770 0.00000000 :BAN00014: 14 2.005676 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.)= 0.5405715442 :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 3.1876 4.1990 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.003600 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105911 :SUM : SUM OF EIGENVALUES = -8.302571900 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 -3.238009 -3.207721 1.00000000 :BAN00002: 2 -3.229868 -3.207686 1.00000000 :BAN00003: 3 -3.229490 -3.207489 1.00000000 :BAN00004: 4 -0.047094 0.417280 1.00000000 :BAN00005: 5 0.323961 0.522531 1.00000000 :BAN00006: 6 0.415820 0.705020 0.88190711 :BAN00007: 7 0.516017 0.705247 0.01218149 :BAN00008: 8 0.566113 0.728245 0.00000000 :BAN00009: 9 0.640555 1.262559 0.00000000 :BAN00010: 10 1.112104 2.311283 0.00000000 :BAN00011: 11 1.235952 2.323685 0.00000000 :BAN00012: 12 1.337953 2.389499 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.)= 0.5405715442 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.003087 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894089 :SUM : SUM OF EIGENVALUES = -8.510561540 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 -512.067948644 Ry :2S 001: 2S -59.055531211 Ry :2PP001: 2P* -50.845633078 Ry :2P 001: 2P -49.931417750 Ry :3S 001: 3S -5.867708114 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067578474 Ry :2S 001: 2S -58.963700772 Ry :2PP001: 2P* -50.776047130 Ry :2P 001: 2P -49.859988384 Ry :3S 001: 3S -5.681776169 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 7.210822 0.000000 15215.134704 15222.345526 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.018 0.000 -256.018 -303.035 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492870 DN = 0.523611 TOT = 1.016482 :NTO001: CHARGE SPHERE 1 UP = 13.612431 DN = 11.369811 TOT = 24.982242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493497 DN = 0.524285 TOT = 1.017781 :OTO001: CHARGE SPHERE 1 UP = 13.612436 DN = 11.369782 TOT = 24.982219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000169 DN = 0.0000412 TOT = 0.0000581 :DIS : CHARGE DISTANCE ( 0.000041 for atom 1 spin 2) 0.000116 ****************************************************** * 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 1.188E-05 , 2.238E-03 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.495E-02 , 6.671E-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 8.56E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.22E-03 1.00E+00 3 2.00E-01 7.30E-01 1.00E+00 1.64E+00 6.31E-01 2.00E-01 1.99E-03 1.00E+00 4 2.52E-01 4.16E-01 5.22E-01 3.04E+00 5.98E-01 9.10E-01 6.62E-03 1.00E+00 5 3.00E-01 6.55E-01 5.48E-01 2.48E+00 1.00E+00 8.41E-01 2.51E-03 1.00E+00 6 3.00E-01 6.95E-01 5.31E-01 2.57E+00 1.19E+00 4.41E-01 7.99E-04 1.00E+00 7 3.00E-01 -1.00E+00 5.10E-01 -1.00E+01 1.00E+00 6.94E-01 7.88E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1202E+01 0.6504E+00 0.1657E+01 0.1392E+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 5.047113E+00 0.000000E+00 7.269172E+00 3.752106E+00 9.800745E+00 0.000000E+00 2 1.318664E+00 0.000000E+00 1.242153E+00 1.665217E+00 3.245423E+00 0.000000E+00 3 2.873481E-01 0.000000E+00 1.604897E-01 5.596798E-01 9.093156E-01 0.000000E+00 4 4.424446E-03 0.000000E+00 1.197067E-03 2.146952E-02 3.193900E-02 0.000000E+00 5 -4.534014E-17 0.000000E+00 7.778166E-05 1.514001E-03 1.643095E-05 0.000000E+00 6 3.655819E-04 0.000000E+00 3.580610E-16 1.335663E-05 2.059535E-03 0.000000E+00 :INFO : Singular value 9.807E+00 Weight 1.000E+00 Projection 6.812E-06 :INFO : Singular value 3.247E+00 Weight 1.000E+00 Projection -1.228E-04 :INFO : Singular value 9.093E-01 Weight 1.000E+00 Projection 9.620E-04 :INFO : Singular value 3.192E-02 Weight 9.999E-01 Projection 1.274E-04 :INFO : Singular value 2.058E-03 Weight 9.678E-01 Projection 3.970E-03 :INFO : Singular value 1.643E-05 Weight 1.914E-03 Projection 5.112E-05 :RANK : ACTIVE 4.97/6 = 82.83 % :DLIM : Beta Active 8.000E-01 :TRUST: Step 2.64E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 6/8 RESCALE 84.92 RED 0.69 PRED 0.51 NEXT 0.26 BETA 0.80 :DIRP : |MSR1|= 2.118E-04 |PRATT|= 4.954E-04 ANGLE= 29.9 DEGREES :DIRQ : |MSR1|= 2.441E-04 |PRATT|= 5.982E-04 ANGLE= 44.1 DEGREES :DIRT : |MSR1|= 3.232E-04 |PRATT|= 7.768E-04 ANGLE= 38.7 DEGREES :MIX : MSE1 REGULARIZATION: 3.75E-04 GREED: 0.3000 Newton 1.00 0.416 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493497 DN = 0.524276 TOT = 1.017772 :CTO001: CHARGE SPHERE 1 UP = 13.612403 DN = 11.369824 TOT = 24.982228 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 2.10675540E-02 -1.123E-08 -3.198E-07 :PUP002: 0 -1 -1 1.81469698E-04 -3.346E-08 -1.069E-07 :PUP003: 1 0 -1 1.81446128E-04 2.320E-08 5.138E-08 :PUP004: 1 -1 0 1.79407315E-04 4.179E-08 6.317E-08 :PUP005: 0 0 -2 -1.87415607E-03 -3.707E-09 -2.178E-08 :PUP006: 0 -2 0 -1.87488162E-03 5.020E-09 -1.258E-08 :PUP007: 2 0 0 -1.87491995E-03 5.767E-08 1.503E-07 :PUP008: 1 -1 -2 -3.46200623E-03 1.085E-08 3.618E-08 :PUP009: 1 -2 -1 -3.46260608E-03 1.658E-08 4.122E-08 :PUP010: 2 -1 -1 -3.46262420E-03 3.721E-08 1.200E-07 :PUP011: 0 -2 -2 -3.56249733E-04 1.914E-08 1.050E-07 :PUP012: 2 0 -2 -3.56194253E-04 -1.735E-08 -4.755E-08 :PDN001: 0 0 0 1.98504810E-02 -2.470E-07 -5.194E-07 :PDN002: 0 -1 -1 -1.67855465E-03 3.115E-08 -7.958E-08 :PDN003: 1 0 -1 -1.67832200E-03 1.558E-07 2.268E-07 :PDN004: 1 -1 0 -1.67836001E-03 1.651E-07 2.259E-07 :PDN005: 0 0 -2 -1.64306395E-03 -2.498E-08 -2.547E-08 :PDN006: 0 -2 0 -1.64296415E-03 7.989E-09 4.420E-08 :PDN007: 2 0 0 -1.64284528E-03 4.222E-09 7.469E-08 :PDN008: 1 -1 -2 -1.50954072E-03 -2.819E-08 -5.166E-09 :PDN009: 1 -2 -1 -1.50988548E-03 -2.784E-08 -9.455E-09 :PDN010: 2 -1 -1 -1.50983970E-03 -9.596E-09 2.761E-08 :PDN011: 0 -2 -2 -7.15155303E-05 -2.246E-09 1.012E-08 :PDN012: 2 0 -2 -7.15536420E-05 1.796E-08 1.901E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577372 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|| 1.00 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 = -0.00450 *10**21 V / m**2 V20 TOT/SRF= -0.00390 -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 0.00225 0.00000 0.00000 0.00225 0.00000 0.00000 0.00000 0.00225 0.00000 0.00000 0.00225 0.00000 0.00000 0.00000 -0.00450 0.00000 0.00000 -0.00450 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 0.3491726E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711905E-03 :DEN : DENSITY INTEGRAL = -1069.42378376 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 125 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: -3.3889583 -3.3885081 -3.3885016 -0.0716162 0.3746928 :EIG00006: 0.3746959 0.3786752 0.4693923 0.4694013 2.2955949 :EIG00011: 2.2955960 2.3128568 2.7812098 2.7812125 2.8220211 :EIG00016: 2.9712279 2.9712305 3.3893595 3.3893601 3.4123112 :EIG00021: 4.1924165 5.1679866 5.1679867 5.1797985 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 131 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: -3.2081855 -3.2076911 -3.2076778 -0.0437689 0.5143909 :EIG00006: 0.5143995 0.5188647 0.6454684 0.6454845 2.3072936 :EIG00011: 2.3072964 2.3228886 2.8192099 2.8192193 2.8881311 :EIG00016: 3.0178831 3.0178922 3.4286118 3.4286135 3.4527285 :EIG00021: 4.2308833 5.2221366 5.2221372 5.2352279 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388553 1.00000000 :BAN00002: 2 -3.408755 -3.388508 1.00000000 :BAN00003: 3 -3.408452 -3.388300 1.00000000 :BAN00004: 4 -0.074921 0.310135 1.00000000 :BAN00005: 5 0.201878 0.386254 1.00000000 :BAN00006: 6 0.298727 0.545825 0.99969405 :BAN00007: 7 0.376047 0.546035 0.99913912 :BAN00008: 8 0.415295 0.566687 0.87631676 :BAN00009: 9 0.466417 1.224923 0.23075124 :BAN00010: 10 1.025022 2.300648 0.00000000 :BAN00011: 11 1.158815 2.311188 0.00000000 :BAN00012: 12 1.285270 2.367097 0.00000000 :BAN00013: 13 1.742936 3.318766 0.00000000 :BAN00014: 14 2.005673 3.318767 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.)= 0.5405708146 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004109 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105901 :SUM : SUM OF EIGENVALUES = -8.302580623 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 -3.238014 -3.207733 1.00000000 :BAN00002: 2 -3.229877 -3.207691 1.00000000 :BAN00003: 3 -3.229494 -3.207497 1.00000000 :BAN00004: 4 -0.047096 0.417277 1.00000000 :BAN00005: 5 0.323958 0.522524 1.00000000 :BAN00006: 6 0.415814 0.705012 0.88191870 :BAN00007: 7 0.516014 0.705242 0.01218622 :BAN00008: 8 0.566110 0.728237 0.00000000 :BAN00009: 9 0.640547 1.262556 0.00000000 :BAN00010: 10 1.112099 2.311280 0.00000000 :BAN00011: 11 1.235947 2.323683 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.)= 0.5405708146 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.002356 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894107 :SUM : SUM OF EIGENVALUES = -8.510586757 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. 2.39667 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 -512.067959934 Ry :2S 001: 2S -59.055535659 Ry :2PP001: 2P* -50.845638628 Ry :2P 001: 2P -49.931423207 Ry :3S 001: 3S -5.867707716 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067589629 Ry :2S 001: 2S -58.963708981 Ry :2PP001: 2P* -50.776055476 Ry :2P 001: 2P -49.859996716 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 7.210827 0.000000 15215.134813 15222.345641 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.011 0.000 -256.009 -303.021 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492873 DN = 0.523611 TOT = 1.016484 :NTO001: CHARGE SPHERE 1 UP = 13.612419 DN = 11.369828 TOT = 24.982246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493497 DN = 0.524276 TOT = 1.017772 :OTO001: CHARGE SPHERE 1 UP = 13.612403 DN = 11.369824 TOT = 24.982228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000199 DN = 0.0000098 TOT = 0.0000297 :DIS : CHARGE DISTANCE ( 0.000020 for atom 1 spin 1) 0.000059 ****************************************************** * 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 9.990E-06 , 1.883E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 9.622E-03 , 4.295E-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 8.56E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.22E-03 1.00E+00 3 2.00E-01 7.30E-01 1.00E+00 1.64E+00 6.31E-01 2.00E-01 1.99E-03 1.00E+00 4 2.52E-01 4.16E-01 5.22E-01 3.04E+00 5.98E-01 9.10E-01 6.62E-03 1.00E+00 5 3.00E-01 6.55E-01 5.48E-01 2.48E+00 1.00E+00 8.41E-01 2.51E-03 1.00E+00 6 3.00E-01 6.95E-01 5.31E-01 2.57E+00 1.19E+00 4.41E-01 7.99E-04 1.00E+00 7 3.00E-01 6.88E-01 5.10E-01 2.64E+00 1.20E+00 6.94E-01 7.88E-04 1.00E+00 8 3.00E-01 -1.00E+00 2.65E-01 -1.00E+01 1.00E+00 4.16E-01 3.23E-04 8.00E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1235E+01 0.6366E+00 0.1664E+01 0.1462E+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : SLambda= 1.1476384 Max 1.1476384 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.239385E+00 0.000000E+00 7.895788E+00 3.691545E+00 9.685714E+00 0.000000E+00 2 2.005820E+00 0.000000E+00 2.347632E+00 1.871150E+00 4.169491E+00 0.000000E+00 3 7.480260E-01 0.000000E+00 4.223219E-01 1.335459E+00 2.204019E+00 0.000000E+00 4 -8.005434E-03 0.000000E+00 4.970182E-03 9.426602E-02 1.023123E-01 0.000000E+00 5 4.372009E-03 0.000000E+00 8.003695E-04 7.198795E-03 7.153210E-03 0.000000E+00 6 -1.551344E-16 0.000000E+00 5.928014E-05 3.772841E-04 7.824037E-06 0.000000E+00 7 1.029026E-04 0.000000E+00 4.600705E-16 4.085733E-06 5.904842E-04 0.000000E+00 :INFO : Singular value 9.693E+00 Weight 1.000E+00 Projection 2.266E-05 :INFO : Singular value 4.189E+00 Weight 1.000E+00 Projection -2.098E-04 :INFO : Singular value 2.203E+00 Weight 1.000E+00 Projection 2.215E-04 :INFO : Singular value 1.020E-01 Weight 1.000E+00 Projection 8.812E-04 :INFO : Singular value 7.279E-03 Weight 9.974E-01 Projection 1.878E-03 :INFO : Singular value 5.793E-04 Weight 7.112E-01 Projection 2.887E-03 :INFO : Singular value 7.821E-06 Weight 4.487E-04 Projection 2.688E-05 :RANK : ACTIVE 5.71/7 = 81.56 % :DLIM : Beta Active 7.930E-01 :TRUST: Step 2.74E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 7/8 RESCALE 84.10 RED 0.73 PRED 0.26 NEXT 0.31 BETA 0.79 :DIRP : |MSR1|= 3.505E-05 |PRATT|= 4.127E-04 ANGLE= 54.9 DEGREES :DIRQ : |MSR1|= 4.504E-05 |PRATT|= 3.851E-04 ANGLE= 62.2 DEGREES :DIRT : |MSR1|= 5.707E-05 |PRATT|= 5.645E-04 ANGLE= 59.4 DEGREES :MIX : MSE1 REGULARIZATION: 3.69E-04 GREED: 0.3000 Newton 1.00 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493497 DN = 0.524274 TOT = 1.017771 :CTO001: CHARGE SPHERE 1 UP = 13.612397 DN = 11.369832 TOT = 24.982229 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 2.10675597E-02 5.696E-09 -3.619E-07 :PUP002: 0 -1 -1 1.81466939E-04 -2.759E-09 -7.924E-08 :PUP003: 1 0 -1 1.81455173E-04 9.044E-09 -1.151E-08 :PUP004: 1 -1 0 1.79420589E-04 1.327E-08 -1.846E-08 :PUP005: 0 0 -2 -1.87415771E-03 -1.635E-09 -1.078E-09 :PUP006: 0 -2 0 -1.87488133E-03 2.873E-10 -6.833E-10 :PUP007: 2 0 0 -1.87490988E-03 1.008E-08 9.289E-08 :PUP008: 1 -1 -2 -3.46200701E-03 -7.784E-10 5.295E-08 :PUP009: 1 -2 -1 -3.46260562E-03 4.673E-10 5.250E-08 :PUP010: 2 -1 -1 -3.46262001E-03 4.188E-09 1.012E-07 :PUP011: 0 -2 -2 -3.56247788E-04 1.945E-09 8.503E-08 :PUP012: 2 0 -2 -3.56198128E-04 -3.875E-09 -2.196E-08 :PDN001: 0 0 0 1.98504428E-02 -3.825E-08 -3.952E-07 :PDN002: 0 -1 -1 -1.67855135E-03 3.296E-09 -1.165E-08 :PDN003: 1 0 -1 -1.67829122E-03 3.078E-08 7.878E-08 :PDN004: 1 -1 0 -1.67832675E-03 3.325E-08 6.711E-08 :PDN005: 0 0 -2 -1.64306943E-03 -5.485E-09 8.937E-09 :PDN006: 0 -2 0 -1.64296385E-03 2.994E-10 4.644E-08 :PDN007: 2 0 0 -1.64284345E-03 1.829E-09 3.459E-08 :PDN008: 1 -1 -2 -1.50954821E-03 -7.497E-09 3.256E-08 :PDN009: 1 -2 -1 -1.50989275E-03 -7.276E-09 2.796E-08 :PDN010: 2 -1 -1 -1.50984278E-03 -3.080E-09 3.423E-08 :PDN011: 0 -2 -2 -7.15156232E-05 -9.290E-11 3.246E-10 :PDN012: 2 0 -2 -7.15508155E-05 2.826E-09 1.249E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577017 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|| 1.00 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 = -0.00413 *10**21 V / m**2 V20 TOT/SRF= -0.00358 -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 0.00207 0.00000 0.00000 0.00207 0.00000 0.00000 0.00000 0.00207 0.00000 0.00000 0.00207 0.00000 0.00000 0.00000 -0.00413 0.00000 0.00000 -0.00413 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 0.3491727E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711928E-03 :DEN : DENSITY INTEGRAL = -1069.42376787 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889579 -3.3885073 -3.3885017 -0.0716167 0.3746933 :EIG00006: 0.3746959 0.3786754 0.4693931 0.4694009 2.2955944 :EIG00011: 2.2955953 2.3128562 2.7812096 2.7812118 2.8220208 :EIG00016: 2.9712277 2.9712298 3.3893592 3.3893596 3.4123107 :EIG00021: 4.1924161 5.1679864 5.1679865 5.1797983 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 124 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: -3.2081864 -3.2076916 -3.2076793 -0.0437693 0.5143903 :EIG00006: 0.5143984 0.5188638 0.6454681 0.6454833 2.3072934 :EIG00011: 2.3072962 2.3228883 2.8192097 2.8192187 2.8881307 :EIG00016: 3.0178828 3.0178916 3.4286114 3.4286130 3.4527280 :EIG00021: 4.2308830 5.2221363 5.2221369 5.2352276 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388553 1.00000000 :BAN00002: 2 -3.408755 -3.388507 1.00000000 :BAN00003: 3 -3.408451 -3.388300 1.00000000 :BAN00004: 4 -0.074922 0.310136 1.00000000 :BAN00005: 5 0.201878 0.386254 1.00000000 :BAN00006: 6 0.298727 0.545825 0.99969398 :BAN00007: 7 0.376048 0.546035 0.99913895 :BAN00008: 8 0.415296 0.566687 0.87631080 :BAN00009: 9 0.466417 1.224922 0.23074996 :BAN00010: 10 1.025021 2.300647 0.00000000 :BAN00011: 11 1.158815 2.311187 0.00000000 :BAN00012: 12 1.285269 2.367096 0.00000000 :BAN00013: 13 1.742936 3.318765 0.00000000 :BAN00014: 14 2.005673 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.)= 0.5405704626 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004217 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105894 :SUM : SUM OF EIGENVALUES = -8.302583039 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 -3.238015 -3.207734 1.00000000 :BAN00002: 2 -3.229878 -3.207692 1.00000000 :BAN00003: 3 -3.229495 -3.207498 1.00000000 :BAN00004: 4 -0.047097 0.417276 1.00000000 :BAN00005: 5 0.323958 0.522523 1.00000000 :BAN00006: 6 0.415813 0.705011 0.88191964 :BAN00007: 7 0.516013 0.705242 0.01218667 :BAN00008: 8 0.566110 0.728236 0.00000000 :BAN00009: 9 0.640546 1.262555 0.00000000 :BAN00010: 10 1.112099 2.311280 0.00000000 :BAN00011: 11 1.235947 2.323683 0.00000000 :BAN00012: 12 1.337949 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.)= 0.5405704626 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.002216 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894108 :SUM : SUM OF EIGENVALUES = -8.510590763 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. 2.39666 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 -512.067962042 Ry :2S 001: 2S -59.055536199 Ry :2PP001: 2P* -50.845639408 Ry :2P 001: 2P -49.931423967 Ry :3S 001: 3S -5.867707337 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067591709 Ry :2S 001: 2S -58.963710218 Ry :2PP001: 2P* -50.776056773 Ry :2P 001: 2P -49.859998008 Ry :3S 001: 3S -5.681784157 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 7.210828 0.000000 15215.134837 15222.345664 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.008 -303.018 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492874 DN = 0.523611 TOT = 1.016484 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.369829 TOT = 24.982240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493497 DN = 0.524274 TOT = 1.017771 :OTO001: CHARGE SPHERE 1 UP = 13.612397 DN = 11.369832 TOT = 24.982229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000202 DN = 0.0000087 TOT = 0.0000289 :DIS : CHARGE DISTANCE ( 0.000020 for atom 1 spin 1) 0.000058 ****************************************************** * 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 6.389E-06 , 1.204E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 8.756E-03 , 3.909E-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 8.56E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.22E-03 1.00E+00 3 2.00E-01 7.30E-01 1.00E+00 1.64E+00 6.31E-01 2.00E-01 1.99E-03 1.00E+00 4 2.52E-01 4.16E-01 5.22E-01 3.04E+00 5.98E-01 9.10E-01 6.62E-03 1.00E+00 5 3.00E-01 6.55E-01 5.48E-01 2.48E+00 1.00E+00 8.41E-01 2.51E-03 1.00E+00 6 3.00E-01 6.95E-01 5.31E-01 2.57E+00 1.19E+00 4.41E-01 7.99E-04 1.00E+00 7 3.00E-01 6.88E-01 5.10E-01 2.64E+00 1.20E+00 6.94E-01 7.88E-04 1.00E+00 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 -1.00E+00 3.14E-01 -1.00E+01 1.00E+00 1.01E-01 5.71E-05 7.93E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1127E+01 0.6270E+00 0.1711E+01 0.1407E+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 5.103665E+00 0.000000E+00 7.596654E+00 3.839354E+00 9.873384E+00 0.000000E+00 2 2.231660E+00 0.000000E+00 2.207234E+00 2.959994E+00 5.645832E+00 0.000000E+00 3 5.942526E-01 0.000000E+00 3.546868E-01 1.017741E+00 1.740394E+00 0.000000E+00 4 -1.677665E-02 0.000000E+00 4.314425E-03 1.658254E-01 2.208070E-01 0.000000E+00 5 3.735706E-03 0.000000E+00 1.223157E-03 1.126614E-02 1.463647E-02 0.000000E+00 6 5.813492E-04 0.000000E+00 1.688505E-04 5.690521E-03 5.349782E-03 0.000000E+00 7 -2.304030E-16 0.000000E+00 3.892874E-05 1.262432E-04 2.187264E-06 0.000000E+00 8 2.114704E-04 0.000000E+00 4.601526E-16 2.230388E-06 3.889570E-04 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.887E+00 Weight 1.000E+00 Projection 2.106E-05 :INFO : Singular value 5.686E+00 Weight 1.000E+00 Projection -1.236E-04 :INFO : Singular value 1.744E+00 Weight 1.000E+00 Projection 2.452E-04 :INFO : Singular value 2.189E-01 Weight 1.000E+00 Projection -2.985E-04 :INFO : Singular value 1.501E-02 Weight 9.993E-01 Projection -5.666E-04 :INFO : Singular value 5.431E-03 Weight 9.950E-01 Projection -2.056E-03 :INFO : Singular value 3.730E-04 Weight 4.856E-01 Projection 4.478E-03 :INFO : Singular value 2.187E-06 Weight 3.245E-05 Projection 6.785E-07 :RANK : ACTIVE 6.48/8 = 81.00 % :DLIM : Beta Active 6.772E-01 :TRUST: Step 2.73E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 86.07 RED 0.77 PRED 0.31 NEXT 0.37 BETA 0.68 :DIRP : |MSR1|= 2.095E-05 |PRATT|= 2.702E-04 ANGLE= 121.7 DEGREES :DIRQ : |MSR1|= 6.537E-05 |PRATT|= 3.505E-04 ANGLE= 13.9 DEGREES :DIRT : |MSR1|= 6.865E-05 |PRATT|= 4.425E-04 ANGLE= 50.6 DEGREES :MIX : MSE1 REGULARIZATION: 3.84E-04 GREED: 0.3000 Newton 1.00 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493497 DN = 0.524274 TOT = 1.017772 :CTO001: CHARGE SPHERE 1 UP = 13.612400 DN = 11.369828 TOT = 24.982228 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 2.10675781E-02 1.841E-08 -2.338E-07 :PUP002: 0 -1 -1 1.81452685E-04 -1.425E-08 -7.875E-08 :PUP003: 1 0 -1 1.81447769E-04 -7.403E-09 -3.022E-08 :PUP004: 1 -1 0 1.79409870E-04 -1.072E-08 -4.149E-08 :PUP005: 0 0 -2 -1.87416416E-03 -6.454E-09 -7.609E-09 :PUP006: 0 -2 0 -1.87488863E-03 -7.306E-09 -9.175E-09 :PUP007: 2 0 0 -1.87490370E-03 6.171E-09 7.104E-08 :PUP008: 1 -1 -2 -3.46201061E-03 -3.607E-09 3.663E-08 :PUP009: 1 -2 -1 -3.46260983E-03 -4.211E-09 3.496E-08 :PUP010: 2 -1 -1 -3.46261692E-03 3.089E-09 7.786E-08 :PUP011: 0 -2 -2 -3.56233517E-04 1.427E-08 8.126E-08 :PUP012: 2 0 -2 -3.56201584E-04 -3.456E-09 -1.794E-08 :PDN001: 0 0 0 1.98504516E-02 8.768E-09 -2.430E-07 :PDN002: 0 -1 -1 -1.67855522E-03 -3.868E-09 -8.253E-09 :PDN003: 1 0 -1 -1.67829041E-03 8.083E-10 3.672E-08 :PDN004: 1 -1 0 -1.67833018E-03 -3.428E-09 2.227E-08 :PDN005: 0 0 -2 -1.64306943E-03 6.339E-14 5.853E-09 :PDN006: 0 -2 0 -1.64295323E-03 1.062E-08 3.770E-08 :PDN007: 2 0 0 -1.64284600E-03 -2.545E-09 1.565E-08 :PDN008: 1 -1 -2 -1.50954693E-03 1.279E-09 3.137E-08 :PDN009: 1 -2 -1 -1.50989293E-03 -1.727E-10 2.656E-08 :PDN010: 2 -1 -1 -1.50984446E-03 -1.681E-09 2.619E-08 :PDN011: 0 -2 -2 -7.15201602E-05 -4.537E-09 -2.563E-09 :PDN012: 2 0 -2 -7.15474663E-05 3.349E-09 1.098E-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 --------- :ITE049: 49. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00381 *10**21 V / m**2 V20 TOT/SRF= -0.00330 -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 0.00191 0.00000 0.00000 0.00191 0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 0.00191 0.00000 0.00000 0.00000 -0.00381 0.00000 0.00000 -0.00381 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 0.2711912E-03 :DEN : DENSITY INTEGRAL = -1069.42384713 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 128 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: -3.3889560 -3.3885052 -3.3885001 -0.0716162 0.3746948 :EIG00006: 0.3746972 0.3786768 0.4693951 0.4694022 2.2955948 :EIG00011: 2.2955957 2.3128566 2.7812103 2.7812123 2.8220216 :EIG00016: 2.9712285 2.9712304 3.3893599 3.3893603 3.4123115 :EIG00021: 4.1924167 5.1679870 5.1679871 5.1797989 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 128 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: -3.2081840 -3.2076888 -3.2076774 -0.0437686 0.5143926 :EIG00006: 0.5143999 0.5188657 0.6454704 0.6454848 2.3072939 :EIG00011: 2.3072967 2.3228888 2.8192106 2.8192194 2.8881317 :EIG00016: 3.0178839 3.0178923 3.4286125 3.4286140 3.4527291 :EIG00021: 4.2308838 5.2221371 5.2221377 5.2352285 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388552 1.00000000 :BAN00002: 2 -3.408754 -3.388505 1.00000000 :BAN00003: 3 -3.408449 -3.388298 1.00000000 :BAN00004: 4 -0.074921 0.310137 1.00000000 :BAN00005: 5 0.201879 0.386256 1.00000000 :BAN00006: 6 0.298728 0.545827 0.99969398 :BAN00007: 7 0.376050 0.546037 0.99913895 :BAN00008: 8 0.415298 0.566689 0.87631084 :BAN00009: 9 0.466418 1.224923 0.23075021 :BAN00010: 10 1.025022 2.300647 0.00000000 :BAN00011: 11 1.158816 2.311188 0.00000000 :BAN00012: 12 1.285270 2.367097 0.00000000 :BAN00013: 13 1.742937 3.318766 0.00000000 :BAN00014: 14 2.005673 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.)= 0.5405720385 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004272 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105894 :SUM : SUM OF EIGENVALUES = -8.302570629 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 -3.207733 1.00000000 :BAN00002: 2 -3.229876 -3.207689 1.00000000 :BAN00003: 3 -3.229492 -3.207496 1.00000000 :BAN00004: 4 -0.047096 0.417278 1.00000000 :BAN00005: 5 0.323960 0.522524 1.00000000 :BAN00006: 6 0.415814 0.705012 0.88191964 :BAN00007: 7 0.516016 0.705244 0.01218637 :BAN00008: 8 0.566112 0.728237 0.00000000 :BAN00009: 9 0.640548 1.262556 0.00000000 :BAN00010: 10 1.112100 2.311281 0.00000000 :BAN00011: 11 1.235948 2.323683 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.)= 0.5405720385 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.002037 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894107 :SUM : SUM OF EIGENVALUES = -8.510579756 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. 2.39667 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 -512.067955547 Ry :2S 001: 2S -59.055531714 Ry :2PP001: 2P* -50.845634623 Ry :2P 001: 2P -49.931419208 Ry :3S 001: 3S -5.867705416 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067585231 Ry :2S 001: 2S -58.963705448 Ry :2PP001: 2P* -50.776051777 Ry :2P 001: 2P -49.859993032 Ry :3S 001: 3S -5.681781694 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 7.210835 0.000000 15215.134770 15222.345606 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.009 -303.019 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492875 DN = 0.523612 TOT = 1.016486 :NTO001: CHARGE SPHERE 1 UP = 13.612410 DN = 11.369828 TOT = 24.982238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493497 DN = 0.524274 TOT = 1.017772 :OTO001: CHARGE SPHERE 1 UP = 13.612400 DN = 11.369828 TOT = 24.982228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000100 DN = 0.0000050 TOT = 0.0000150 :DIS : CHARGE DISTANCE ( 0.000010 for atom 1 spin 1) 0.000030 ****************************************************** * 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 5.915E-06 , 1.115E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 7.061E-03 , 3.152E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 2 1.50E-01 8.56E-01 1.00E+00 -1.00E+01 1.00E+00 1.50E-01 1.22E-03 1.00E+00 3 2.00E-01 7.30E-01 1.00E+00 1.64E+00 6.31E-01 2.00E-01 1.99E-03 1.00E+00 4 2.52E-01 4.16E-01 5.22E-01 3.04E+00 5.98E-01 9.10E-01 6.62E-03 1.00E+00 5 3.00E-01 6.55E-01 5.48E-01 2.48E+00 1.00E+00 8.41E-01 2.51E-03 1.00E+00 6 3.00E-01 6.95E-01 5.31E-01 2.57E+00 1.19E+00 4.41E-01 7.99E-04 1.00E+00 7 3.00E-01 6.88E-01 5.10E-01 2.64E+00 1.20E+00 6.94E-01 7.88E-04 1.00E+00 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 -1.00E+00 3.67E-01 -1.00E+01 1.00E+00 1.55E-01 6.86E-05 6.77E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1075E+01 0.7700E+00 0.1703E+01 0.1308E+01 :INFO : Number of Memory Steps 8 Skipping 1 :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 4.051282E+00 0.000000E+00 6.093204E+00 3.559662E+00 8.010387E+00 0.000000E+00 2 1.840069E+00 0.000000E+00 1.863460E+00 2.683598E+00 5.283376E+00 0.000000E+00 3 1.382022E+00 0.000000E+00 1.186718E+00 1.501668E+00 3.123209E+00 0.000000E+00 4 9.921121E-02 0.000000E+00 1.059154E-01 1.923966E-01 3.068479E-01 0.000000E+00 5 -9.933871E-03 0.000000E+00 1.735339E-03 5.462131E-02 1.040086E-01 0.000000E+00 6 1.837381E-03 0.000000E+00 5.294822E-04 4.939536E-03 7.031420E-03 0.000000E+00 7 9.783559E-04 0.000000E+00 1.314618E-04 3.101341E-03 3.672834E-03 0.000000E+00 8 4.524736E-06 0.000000E+00 1.471882E-06 1.331312E-05 3.122056E-05 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 8.038E+00 Weight 1.000E+00 Projection 5.276E-05 :INFO : Singular value 5.348E+00 Weight 1.000E+00 Projection 1.601E-04 :INFO : Singular value 3.115E+00 Weight 1.000E+00 Projection 1.051E-04 :INFO : Singular value 3.047E-01 Weight 1.000E+00 Projection 3.296E-04 :INFO : Singular value 1.044E-01 Weight 1.000E+00 Projection 9.711E-05 :INFO : Singular value 7.591E-03 Weight 9.978E-01 Projection 1.088E-03 :INFO : Singular value 3.374E-03 Weight 9.890E-01 Projection -1.248E-03 :INFO : Singular value 3.118E-05 Weight 7.613E-03 Projection -6.393E-06 :RANK : ACTIVE 6.99/8 = 87.43 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.66E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 85.46 RED 0.85 PRED 0.37 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 5.206E-05 |PRATT|= 2.483E-04 ANGLE= 133.6 DEGREES :DIRQ : |MSR1|= 1.121E-04 |PRATT|= 2.827E-04 ANGLE= 19.8 DEGREES :DIRT : |MSR1|= 1.236E-04 |PRATT|= 3.763E-04 ANGLE= 63.3 DEGREES :MIX : MSE1 REGULARIZATION: 3.56E-04 GREED: 0.2917 Newton 1.00 0.329 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493499 DN = 0.524275 TOT = 1.017774 :CTO001: CHARGE SPHERE 1 UP = 13.612400 DN = 11.369826 TOT = 24.982226 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 2.10676243E-02 4.618E-08 -2.219E-07 :PUP002: 0 -1 -1 1.81421699E-04 -3.099E-08 -7.019E-08 :PUP003: 1 0 -1 1.81429566E-04 -1.820E-08 -3.035E-08 :PUP004: 1 -1 0 1.79387216E-04 -2.265E-08 -3.794E-08 :PUP005: 0 0 -2 -1.87417491E-03 -1.075E-08 -2.864E-09 :PUP006: 0 -2 0 -1.87490081E-03 -1.217E-08 -3.712E-09 :PUP007: 2 0 0 -1.87489274E-03 1.096E-08 6.158E-08 :PUP008: 1 -1 -2 -3.46201517E-03 -4.559E-09 3.872E-08 :PUP009: 1 -2 -1 -3.46261528E-03 -5.454E-09 3.765E-08 :PUP010: 2 -1 -1 -3.46260979E-03 7.131E-09 7.262E-08 :PUP011: 0 -2 -2 -3.56208326E-04 2.519E-08 6.688E-08 :PUP012: 2 0 -2 -3.56206802E-04 -5.218E-09 -1.397E-08 :PDN001: 0 0 0 1.98504841E-02 3.249E-08 -2.224E-07 :PDN002: 0 -1 -1 -1.67855190E-03 3.322E-09 -2.912E-09 :PDN003: 1 0 -1 -1.67829503E-03 -4.614E-09 1.918E-08 :PDN004: 1 -1 0 -1.67834160E-03 -1.142E-08 8.962E-09 :PDN005: 0 0 -2 -1.64307329E-03 -3.854E-09 9.312E-09 :PDN006: 0 -2 0 -1.64293511E-03 1.812E-08 3.065E-08 :PDN007: 2 0 0 -1.64286834E-03 -2.234E-08 9.895E-09 :PDN008: 1 -1 -2 -1.50954163E-03 5.299E-09 3.206E-08 :PDN009: 1 -2 -1 -1.50989049E-03 2.442E-09 2.857E-08 :PDN010: 2 -1 -1 -1.50984755E-03 -3.088E-09 2.695E-08 :PDN011: 0 -2 -2 -7.15330751E-05 -1.291E-08 -2.515E-09 :PDN012: 2 0 -2 -7.15352445E-05 1.222E-08 1.005E-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 --------- :ITE050: 50. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00348 *10**21 V / m**2 V20 TOT/SRF= -0.00301 -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 0.00174 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 0.00174 0.00000 0.00000 0.00174 0.00000 0.00000 0.00000 -0.00348 0.00000 0.00000 -0.00348 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 0.2711907E-03 :DEN : DENSITY INTEGRAL = -1069.42384698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22261 -0.76668 v5,v5c,v5x -0.98928 -0.22261 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889565 -3.3885055 -3.3885007 -0.0716156 0.3746945 :EIG00006: 0.3746971 0.3786766 0.4693952 0.4694015 2.2955955 :EIG00011: 2.2955964 2.3128573 2.7812110 2.7812128 2.8220220 :EIG00016: 2.9712291 2.9712309 3.3893604 3.3893608 3.4123120 :EIG00021: 4.1924172 5.1679874 5.1679875 5.1797993 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081843 -3.2076884 -3.2076784 -0.0437677 0.5143932 :EIG00006: 0.5143992 0.5188657 0.6454707 0.6454842 2.3072948 :EIG00011: 2.3072976 2.3228897 2.8192116 2.8192201 2.8881323 :EIG00016: 3.0178848 3.0178928 3.4286134 3.4286144 3.4527298 :EIG00021: 4.2308845 5.2221378 5.2221383 5.2352291 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388552 1.00000000 :BAN00002: 2 -3.408754 -3.388505 1.00000000 :BAN00003: 3 -3.408449 -3.388299 1.00000000 :BAN00004: 4 -0.074920 0.310137 1.00000000 :BAN00005: 5 0.201879 0.386256 1.00000000 :BAN00006: 6 0.298728 0.545826 0.99969399 :BAN00007: 7 0.376049 0.546037 0.99913898 :BAN00008: 8 0.415298 0.566688 0.87631193 :BAN00009: 9 0.466417 1.224923 0.23075024 :BAN00010: 10 1.025022 2.300648 0.00000000 :BAN00011: 11 1.158816 2.311188 0.00000000 :BAN00012: 12 1.285270 2.367097 0.00000000 :BAN00013: 13 1.742938 3.318767 0.00000000 :BAN00014: 14 2.005674 3.318767 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.)= 0.5405718365 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004281 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302571810 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 -3.207735 1.00000000 :BAN00002: 2 -3.229877 -3.207688 1.00000000 :BAN00003: 3 -3.229492 -3.207497 1.00000000 :BAN00004: 4 -0.047095 0.417279 1.00000000 :BAN00005: 5 0.323960 0.522524 1.00000000 :BAN00006: 6 0.415814 0.705011 0.88191860 :BAN00007: 7 0.516017 0.705245 0.01218626 :BAN00008: 8 0.566112 0.728236 0.00000000 :BAN00009: 9 0.640547 1.262557 0.00000000 :BAN00010: 10 1.112101 2.311281 0.00000000 :BAN00011: 11 1.235949 2.323684 0.00000000 :BAN00012: 12 1.337951 2.389497 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.)= 0.5405718365 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001783 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894106 :SUM : SUM OF EIGENVALUES = -8.510580496 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. 2.39666 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 -512.067954091 Ry :2S 001: 2S -59.055531913 Ry :2PP001: 2P* -50.845634615 Ry :2P 001: 2P -49.931419218 Ry :3S 001: 3S -5.867705900 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583800 Ry :2S 001: 2S -58.963705594 Ry :2PP001: 2P* -50.776051738 Ry :2P 001: 2P -49.859993008 Ry :3S 001: 3S -5.681782061 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 7.210830 0.000000 15215.134752 15222.345582 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 = 0.493499 DN = 0.524275 TOT = 1.017774 :OTO001: CHARGE SPHERE 1 UP = 13.612400 DN = 11.369826 TOT = 24.982226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000133 DN = 0.0000022 TOT = 0.0000155 :DIS : CHARGE DISTANCE ( 0.000013 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 0.52133 RMS 7.482E-06 , 1.410E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 4.564E-03 , 2.037E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 3 2.00E-01 7.30E-01 1.00E+00 1.64E+00 6.31E-01 2.00E-01 1.99E-03 1.00E+00 4 2.52E-01 4.16E-01 5.22E-01 3.04E+00 5.98E-01 9.10E-01 6.62E-03 1.00E+00 5 3.00E-01 6.55E-01 5.48E-01 2.48E+00 1.00E+00 8.41E-01 2.51E-03 1.00E+00 6 3.00E-01 6.95E-01 5.31E-01 2.57E+00 1.19E+00 4.41E-01 7.99E-04 1.00E+00 7 3.00E-01 6.88E-01 5.10E-01 2.64E+00 1.20E+00 6.94E-01 7.88E-04 1.00E+00 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 -1.00E+00 3.83E-01 -1.00E+01 1.00E+00 3.29E-01 1.24E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1102E+01 0.7812E+00 0.1700E+01 0.1199E+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : SLambda= 0.9792189 Max 1.1668357 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.179782E+00 1.608043E-01 5.096914E+00 3.543447E+00 6.294776E+00 0.000000E+00 2 3.179782E+00 -1.608043E-01 3.100362E+00 2.920315E+00 6.294776E+00 0.000000E+00 3 1.256214E+00 0.000000E+00 1.351334E+00 1.170845E+00 2.434632E+00 0.000000E+00 4 2.199184E-01 0.000000E+00 1.708279E-01 2.559037E-01 5.085661E-01 0.000000E+00 5 7.433783E-03 0.000000E+00 3.329374E-03 1.034117E-01 1.385477E-01 0.000000E+00 6 -2.466694E-03 0.000000E+00 3.785044E-04 3.579255E-03 2.630805E-05 0.000000E+00 7 4.750993E-06 0.000000E+00 1.110098E-04 2.486147E-03 3.861820E-03 0.000000E+00 8 6.770471E-04 0.000000E+00 1.519749E-06 1.248743E-05 3.207917E-03 0.000000E+00 :INFO : Singular value 6.561E+00 Weight 1.000E+00 Projection 8.623E-05 :INFO : Singular value 6.071E+00 Weight 1.000E+00 Projection -6.378E-05 :INFO : Singular value 2.439E+00 Weight 1.000E+00 Projection 1.153E-04 :INFO : Singular value 5.094E-01 Weight 1.000E+00 Projection -8.560E-05 :INFO : Singular value 1.382E-01 Weight 1.000E+00 Projection -5.582E-04 :INFO : Singular value 4.123E-03 Weight 9.927E-01 Projection 8.148E-04 :INFO : Singular value 2.989E-03 Weight 9.861E-01 Projection -2.228E-04 :INFO : Singular value 2.627E-05 Weight 5.467E-03 Projection 2.592E-05 :RANK : ACTIVE 6.98/8 = 87.30 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.36E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 79.24 RED 0.94 PRED 0.38 NEXT 0.39 BETA 0.62 :DIRP : |MSR1|= 5.448E-05 |PRATT|= 2.913E-04 ANGLE= 158.9 DEGREES :DIRQ : |MSR1|= 8.078E-05 |PRATT|= 1.827E-04 ANGLE= 21.9 DEGREES :DIRT : |MSR1|= 9.743E-05 |PRATT|= 3.438E-04 ANGLE= 91.9 DEGREES :MIX : MSE1 REGULARIZATION: 3.54E-04 GREED: 0.3000 Newton 1.00 0.283 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493500 DN = 0.524277 TOT = 1.017777 :CTO001: CHARGE SPHERE 1 UP = 13.612399 DN = 11.369824 TOT = 24.982223 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 2.10676782E-02 5.395E-08 -2.919E-07 :PUP002: 0 -1 -1 1.81405928E-04 -1.577E-08 -3.506E-08 :PUP003: 1 0 -1 1.81426998E-04 -2.568E-09 -5.987E-09 :PUP004: 1 -1 0 1.79383248E-04 -3.968E-09 -8.482E-09 :PUP005: 0 0 -2 -1.87418593E-03 -1.102E-08 8.696E-09 :PUP006: 0 -2 0 -1.87491224E-03 -1.143E-08 9.023E-09 :PUP007: 2 0 0 -1.87488603E-03 6.715E-09 5.171E-08 :PUP008: 1 -1 -2 -3.46202590E-03 -1.073E-08 4.377E-08 :PUP009: 1 -2 -1 -3.46262628E-03 -1.100E-08 4.362E-08 :PUP010: 2 -1 -1 -3.46261102E-03 -1.228E-09 6.632E-08 :PUP011: 0 -2 -2 -3.56191971E-04 1.635E-08 4.199E-08 :PUP012: 2 0 -2 -3.56212730E-04 -5.928E-09 -9.514E-09 :PDN001: 0 0 0 1.98505338E-02 4.971E-08 -2.829E-07 :PDN002: 0 -1 -1 -1.67854866E-03 3.243E-09 1.842E-08 :PDN003: 1 0 -1 -1.67830125E-03 -6.227E-09 2.306E-08 :PDN004: 1 -1 0 -1.67835053E-03 -8.929E-09 1.952E-08 :PDN005: 0 0 -2 -1.64307613E-03 -2.842E-09 2.061E-08 :PDN006: 0 -2 0 -1.64293086E-03 4.253E-09 2.021E-08 :PDN007: 2 0 0 -1.64288366E-03 -1.532E-08 2.150E-08 :PDN008: 1 -1 -2 -1.50954244E-03 -8.077E-10 2.735E-08 :PDN009: 1 -2 -1 -1.50989250E-03 -2.018E-09 2.647E-08 :PDN010: 2 -1 -1 -1.50985257E-03 -5.018E-09 2.653E-08 :PDN011: 0 -2 -2 -7.15404223E-05 -7.347E-09 2.492E-09 :PDN012: 2 0 -2 -7.15302804E-05 4.964E-09 1.190E-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 --------- :ITE051: 51. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00323 *10**21 V / m**2 V20 TOT/SRF= -0.00279 -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 0.00161 0.00000 0.00000 0.00161 0.00000 0.00000 0.00000 0.00161 0.00000 0.00000 0.00161 0.00000 0.00000 0.00000 -0.00323 0.00000 0.00000 -0.00323 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 0.3491720E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711907E-03 :DEN : DENSITY INTEGRAL = -1069.42385078 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22261 -0.76668 v5,v5c,v5x -0.98928 -0.22261 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98929 -0.22261 -0.76667 v5,v5c,v5x -0.98929 -0.22261 -0.76667 :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 1 128 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: -3.3889564 -3.3885053 -3.3885008 -0.0716146 0.3746948 :EIG00006: 0.3746974 0.3786769 0.4693957 0.4694014 2.2955967 :EIG00011: 2.2955975 2.3128584 2.7812120 2.7812137 2.8220230 :EIG00016: 2.9712302 2.9712318 3.3893613 3.3893618 3.4123129 :EIG00021: 4.1924182 5.1679885 5.1679886 5.1798004 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 129 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: -3.2081842 -3.2076878 -3.2076788 -0.0437667 0.5143941 :EIG00006: 0.5143991 0.5188661 0.6454714 0.6454842 2.3072959 :EIG00011: 2.3072988 2.3228909 2.8192128 2.8192210 2.8881333 :EIG00016: 3.0178860 3.0178937 3.4286144 3.4286152 3.4527307 :EIG00021: 4.2308856 5.2221389 5.2221395 5.2352302 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388553 1.00000000 :BAN00002: 2 -3.408754 -3.388505 1.00000000 :BAN00003: 3 -3.408449 -3.388299 1.00000000 :BAN00004: 4 -0.074919 0.310137 1.00000000 :BAN00005: 5 0.201880 0.386256 1.00000000 :BAN00006: 6 0.298729 0.545826 0.99969400 :BAN00007: 7 0.376050 0.546037 0.99913901 :BAN00008: 8 0.415298 0.566689 0.87631275 :BAN00009: 9 0.466417 1.224924 0.23075022 :BAN00010: 10 1.025023 2.300649 0.00000000 :BAN00011: 11 1.158817 2.311189 0.00000000 :BAN00012: 12 1.285271 2.367098 0.00000000 :BAN00013: 13 1.742938 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.)= 0.5405721233 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004303 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302569109 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 -3.207736 1.00000000 :BAN00002: 2 -3.229877 -3.207688 1.00000000 :BAN00003: 3 -3.229491 -3.207497 1.00000000 :BAN00004: 4 -0.047094 0.417281 1.00000000 :BAN00005: 5 0.323961 0.522524 1.00000000 :BAN00006: 6 0.415814 0.705011 0.88191784 :BAN00007: 7 0.516019 0.705246 0.01218619 :BAN00008: 8 0.566113 0.728236 0.00000000 :BAN00009: 9 0.640547 1.262558 0.00000000 :BAN00010: 10 1.112101 2.311283 0.00000000 :BAN00011: 11 1.235950 2.323685 0.00000000 :BAN00012: 12 1.337952 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.)= 0.5405721233 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001585 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510578593 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. 2.39666 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 -512.067953940 Ry :2S 001: 2S -59.055532112 Ry :2PP001: 2P* -50.845634773 Ry :2P 001: 2P -49.931419379 Ry :3S 001: 3S -5.867705864 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583662 Ry :2S 001: 2S -58.963705757 Ry :2PP001: 2P* -50.776051873 Ry :2P 001: 2P -49.859993145 Ry :3S 001: 3S -5.681781946 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 7.210825 0.000000 15215.134756 15222.345582 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.011 0.000 -256.009 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492873 DN = 0.523610 TOT = 1.016483 :NTO001: CHARGE SPHERE 1 UP = 13.612414 DN = 11.369827 TOT = 24.982241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493500 DN = 0.524277 TOT = 1.017777 :OTO001: CHARGE SPHERE 1 UP = 13.612399 DN = 11.369824 TOT = 24.982223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000168 DN = 0.0000037 TOT = 0.0000205 :DIS : CHARGE DISTANCE ( 0.000017 for atom 1 spin 1) 0.000041 ****************************************************** * 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 9.362E-06 , 1.765E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 2.802E-03 , 1.251E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 4 2.52E-01 4.16E-01 5.22E-01 3.04E+00 5.98E-01 9.10E-01 6.62E-03 1.00E+00 5 3.00E-01 6.55E-01 5.48E-01 2.48E+00 1.00E+00 8.41E-01 2.51E-03 1.00E+00 6 3.00E-01 6.95E-01 5.31E-01 2.57E+00 1.19E+00 4.41E-01 7.99E-04 1.00E+00 7 3.00E-01 6.88E-01 5.10E-01 2.64E+00 1.20E+00 6.94E-01 7.88E-04 1.00E+00 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 -1.00E+00 3.86E-01 -1.00E+01 1.00E+00 2.83E-01 9.74E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1078E+01 0.8661E+00 0.2111E+01 0.1078E+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 4.169238E+00 0.000000E+00 4.845350E+00 4.810292E+00 9.783258E+00 0.000000E+00 2 2.811893E+00 0.000000E+00 3.648454E+00 2.373370E+00 5.703718E+00 0.000000E+00 3 5.277480E-01 0.000000E+00 6.302897E-01 4.282676E-01 1.073164E+00 0.000000E+00 4 2.243915E-01 0.000000E+00 1.523326E-01 3.211828E-01 6.369583E-01 0.000000E+00 5 2.178615E-02 0.000000E+00 1.441406E-02 6.243654E-02 1.033247E-01 0.000000E+00 6 1.914512E-05 1.004443E-04 2.065469E-04 3.153143E-03 4.598566E-03 0.000000E+00 7 1.914512E-05 -1.004443E-04 1.143886E-04 1.266795E-03 6.072917E-05 0.000000E+00 8 4.845942E-04 0.000000E+00 2.991369E-05 3.054631E-05 1.611962E-03 0.000000E+00 :INFO : Singular value 9.840E+00 Weight 1.000E+00 Projection -5.812E-06 :INFO : Singular value 5.694E+00 Weight 1.000E+00 Projection -9.986E-05 :INFO : Singular value 1.075E+00 Weight 1.000E+00 Projection 1.230E-04 :INFO : Singular value 6.392E-01 Weight 1.000E+00 Projection 2.513E-04 :INFO : Singular value 1.053E-01 Weight 1.000E+00 Projection 6.608E-04 :INFO : Singular value 4.634E-03 Weight 9.893E-01 Projection -3.358E-04 :INFO : Singular value 1.650E-03 Weight 9.217E-01 Projection 9.790E-04 :INFO : Singular value 5.723E-05 Weight 1.396E-02 Projection 9.375E-06 :RANK : ACTIVE 6.92/8 = 86.56 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.92E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 68.85 RED 1.08 PRED 0.39 NEXT 0.39 BETA 0.62 :DIRP : |MSR1|= 4.611E-06 |PRATT|= 3.167E-04 ANGLE= 122.1 DEGREES :DIRQ : |MSR1|= 1.965E-05 |PRATT|= 1.122E-04 ANGLE= 28.4 DEGREES :DIRT : |MSR1|= 2.018E-05 |PRATT|= 3.359E-04 ANGLE= 80.1 DEGREES :MIX : MSE1 REGULARIZATION: 4.81E-04 GREED: 0.3000 Newton 1.00 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493501 DN = 0.524277 TOT = 1.017777 :CTO001: CHARGE SPHERE 1 UP = 13.612399 DN = 11.369824 TOT = 24.982223 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 2.10676815E-02 3.264E-09 -3.674E-07 :PUP002: 0 -1 -1 1.81400367E-04 -5.561E-09 -1.601E-08 :PUP003: 1 0 -1 1.81424087E-04 -2.911E-09 9.934E-10 :PUP004: 1 -1 0 1.79379642E-04 -3.606E-09 1.436E-10 :PUP005: 0 0 -2 -1.87418747E-03 -1.540E-09 2.057E-08 :PUP006: 0 -2 0 -1.87491405E-03 -1.811E-09 2.123E-08 :PUP007: 2 0 0 -1.87488359E-03 2.438E-09 4.554E-08 :PUP008: 1 -1 -2 -3.46202597E-03 -6.667E-11 5.534E-08 :PUP009: 1 -2 -1 -3.46262650E-03 -2.248E-10 5.546E-08 :PUP010: 2 -1 -1 -3.46260892E-03 2.098E-09 6.839E-08 :PUP011: 0 -2 -2 -3.56187460E-04 4.511E-09 2.559E-08 :PUP012: 2 0 -2 -3.56213621E-04 -8.911E-10 -4.004E-09 :PDN001: 0 0 0 1.98505364E-02 2.597E-09 -3.550E-07 :PDN002: 0 -1 -1 -1.67854875E-03 -9.500E-11 3.409E-08 :PDN003: 1 0 -1 -1.67830197E-03 -7.133E-10 2.744E-08 :PDN004: 1 -1 0 -1.67835233E-03 -1.798E-09 2.655E-08 :PDN005: 0 0 -2 -1.64307663E-03 -5.045E-10 2.899E-08 :PDN006: 0 -2 0 -1.64292828E-03 2.581E-09 2.157E-08 :PDN007: 2 0 0 -1.64288673E-03 -3.069E-09 2.847E-08 :PDN008: 1 -1 -2 -1.50954106E-03 1.386E-09 2.901E-08 :PDN009: 1 -2 -1 -1.50989158E-03 9.213E-10 2.925E-08 :PDN010: 2 -1 -1 -1.50985240E-03 1.673E-10 2.919E-08 :PDN011: 0 -2 -2 -7.15421685E-05 -1.746E-09 4.054E-09 :PDN012: 2 0 -2 -7.15285034E-05 1.777E-09 -1.181E-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 --------- :ITE052: 52. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00315 *10**21 V / m**2 V20 TOT/SRF= -0.00273 -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 0.00158 0.00000 0.00000 0.00158 0.00000 0.00000 0.00000 0.00158 0.00000 0.00000 0.00158 0.00000 0.00000 0.00000 -0.00315 0.00000 0.00000 -0.00315 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 0.3491720E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711907E-03 :DEN : DENSITY INTEGRAL = -1069.42384552 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22261 -0.76668 v5,v5c,v5x -0.98928 -0.22261 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98929 -0.22261 -0.76667 v5,v5c,v5x -0.98929 -0.22261 -0.76667 :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: -3.3889566 -3.3885054 -3.3885010 -0.0716145 0.3746946 :EIG00006: 0.3746972 0.3786767 0.4693956 0.4694011 2.2955967 :EIG00011: 2.2955975 2.3128585 2.7812121 2.7812137 2.8220229 :EIG00016: 2.9712302 2.9712318 3.3893613 3.3893617 3.4123129 :EIG00021: 4.1924182 5.1679884 5.1679885 5.1798003 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 126 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: -3.2081843 -3.2076878 -3.2076791 -0.0437666 0.5143941 :EIG00006: 0.5143989 0.5188659 0.6454713 0.6454840 2.3072960 :EIG00011: 2.3072988 2.3228909 2.8192128 2.8192210 2.8881333 :EIG00016: 3.0178861 3.0178937 3.4286144 3.4286152 3.4527307 :EIG00021: 4.2308856 5.2221389 5.2221395 5.2352302 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.388553 1.00000000 :BAN00002: 2 -3.408754 -3.388505 1.00000000 :BAN00003: 3 -3.408449 -3.388299 1.00000000 :BAN00004: 4 -0.074919 0.310137 1.00000000 :BAN00005: 5 0.201880 0.386256 1.00000000 :BAN00006: 6 0.298729 0.545826 0.99969400 :BAN00007: 7 0.376049 0.546037 0.99913902 :BAN00008: 8 0.415298 0.566688 0.87631298 :BAN00009: 9 0.466417 1.224924 0.23075022 :BAN00010: 10 1.025023 2.300649 0.00000000 :BAN00011: 11 1.158817 2.311190 0.00000000 :BAN00012: 12 1.285271 2.367098 0.00000000 :BAN00013: 13 1.742938 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.)= 0.5405719602 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004310 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302570349 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 -3.207736 1.00000000 :BAN00002: 2 -3.229878 -3.207688 1.00000000 :BAN00003: 3 -3.229491 -3.207497 1.00000000 :BAN00004: 4 -0.047094 0.417281 1.00000000 :BAN00005: 5 0.323961 0.522523 1.00000000 :BAN00006: 6 0.415814 0.705011 0.88191762 :BAN00007: 7 0.516019 0.705246 0.01218616 :BAN00008: 8 0.566113 0.728236 0.00000000 :BAN00009: 9 0.640547 1.262558 0.00000000 :BAN00010: 10 1.112101 2.311283 0.00000000 :BAN00011: 11 1.235950 2.323685 0.00000000 :BAN00012: 12 1.337952 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.)= 0.5405719602 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001537 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894104 :SUM : SUM OF EIGENVALUES = -8.510579460 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. 2.39666 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 -59.055532434 Ry :2PP001: 2P* -50.845635075 Ry :2P 001: 2P -49.931419682 Ry :3S 001: 3S -5.867706096 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583817 Ry :2S 001: 2S -58.963706065 Ry :2PP001: 2P* -50.776052165 Ry :2P 001: 2P -49.859993439 Ry :3S 001: 3S -5.681782144 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 7.210824 0.000000 15215.134757 15222.345581 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.011 0.000 -256.009 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492873 DN = 0.523610 TOT = 1.016483 :NTO001: CHARGE SPHERE 1 UP = 13.612414 DN = 11.369827 TOT = 24.982241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493501 DN = 0.524277 TOT = 1.017777 :OTO001: CHARGE SPHERE 1 UP = 13.612399 DN = 11.369824 TOT = 24.982223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000177 DN = 0.0000044 TOT = 0.0000221 :DIS : CHARGE DISTANCE ( 0.000018 for atom 1 spin 1) 0.000044 ****************************************************** * 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 9.574E-06 , 1.804E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 2.398E-03 , 1.070E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 5 3.00E-01 6.55E-01 5.48E-01 2.48E+00 1.00E+00 8.41E-01 2.51E-03 1.00E+00 6 3.00E-01 6.95E-01 5.31E-01 2.57E+00 1.19E+00 4.41E-01 7.99E-04 1.00E+00 7 3.00E-01 6.88E-01 5.10E-01 2.64E+00 1.20E+00 6.94E-01 7.88E-04 1.00E+00 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 -1.00E+00 3.86E-01 -1.00E+01 1.00E+00 6.01E-02 2.02E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1031E+01 0.8940E+00 0.1640E+01 0.1031E+01 :INFO : Number of Memory Steps 8 Skipping 4 :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 5.229823E+00 0.000000E+00 5.548307E+00 5.945672E+00 1.216959E+01 0.000000E+00 2 1.952107E+00 0.000000E+00 2.706732E+00 1.643564E+00 3.982936E+00 0.000000E+00 3 2.226341E-01 0.000000E+00 1.717906E-01 3.177346E-01 6.207845E-01 0.000000E+00 4 3.390957E-02 0.000000E+00 4.535642E-02 6.417236E-02 1.183795E-01 0.000000E+00 5 1.710951E-02 0.000000E+00 2.268099E-02 2.076539E-02 4.426646E-02 0.000000E+00 6 1.966985E-03 0.000000E+00 7.112530E-04 7.621434E-03 1.249214E-02 0.000000E+00 7 1.795115E-04 0.000000E+00 7.361106E-05 4.592565E-04 8.308146E-04 0.000000E+00 8 2.494256E-05 0.000000E+00 1.479229E-05 1.088284E-05 2.470190E-05 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.221E+01 Weight 1.000E+00 Projection -2.129E-06 :INFO : Singular value 3.982E+00 Weight 1.000E+00 Projection -1.023E-04 :INFO : Singular value 6.230E-01 Weight 1.000E+00 Projection 1.694E-04 :INFO : Singular value 1.287E-01 Weight 1.000E+00 Projection 6.619E-04 :INFO : Singular value 4.505E-02 Weight 9.998E-01 Projection -4.266E-04 :INFO : Singular value 1.161E-02 Weight 9.974E-01 Projection 1.175E-04 :INFO : Singular value 8.300E-04 Weight 6.609E-01 Projection 8.580E-04 :INFO : Singular value 2.388E-05 Weight 1.611E-03 Projection -6.801E-06 :RANK : ACTIVE 6.66/8 = 83.25 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.21E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 58.35 RED 1.00 PRED 0.39 NEXT 0.39 BETA 0.62 :DIRP : |MSR1|= 7.984E-06 |PRATT|= 2.744E-04 ANGLE= 110.2 DEGREES :DIRQ : |MSR1|= 5.205E-05 |PRATT|= 9.599E-05 ANGLE= 33.4 DEGREES :DIRT : |MSR1|= 5.266E-05 |PRATT|= 2.907E-04 ANGLE= 77.1 DEGREES :MIX : MSE1 REGULARIZATION: 5.95E-04 GREED: 0.2139 Newton 1.00 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493501 DN = 0.524277 TOT = 1.017778 :CTO001: CHARGE SPHERE 1 UP = 13.612399 DN = 11.369823 TOT = 24.982222 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 2.10676868E-02 5.256E-09 -3.758E-07 :PUP002: 0 -1 -1 1.81389218E-04 -1.115E-08 -9.136E-09 :PUP003: 1 0 -1 1.81420689E-04 -3.397E-09 5.258E-09 :PUP004: 1 -1 0 1.79375266E-04 -4.376E-09 5.203E-09 :PUP005: 0 0 -2 -1.87419164E-03 -4.173E-09 2.241E-08 :PUP006: 0 -2 0 -1.87491858E-03 -4.530E-09 2.330E-08 :PUP007: 2 0 0 -1.87487653E-03 7.061E-09 4.326E-08 :PUP008: 1 -1 -2 -3.46202712E-03 -1.153E-09 5.554E-08 :PUP009: 1 -2 -1 -3.46262786E-03 -1.358E-09 5.583E-08 :PUP010: 2 -1 -1 -3.46260405E-03 4.875E-09 6.640E-08 :PUP011: 0 -2 -2 -3.56176221E-04 1.124E-08 2.102E-08 :PUP012: 2 0 -2 -3.56216779E-04 -3.158E-09 -3.229E-09 :PDN001: 0 0 0 1.98505390E-02 2.629E-09 -3.631E-07 :PDN002: 0 -1 -1 -1.67854417E-03 4.583E-09 3.914E-08 :PDN003: 1 0 -1 -1.67830305E-03 -1.083E-09 2.808E-08 :PDN004: 1 -1 0 -1.67835534E-03 -3.009E-09 2.825E-08 :PDN005: 0 0 -2 -1.64307649E-03 1.412E-10 3.096E-08 :PDN006: 0 -2 0 -1.64292332E-03 4.959E-09 2.049E-08 :PDN007: 2 0 0 -1.64289439E-03 -7.663E-09 2.960E-08 :PDN008: 1 -1 -2 -1.50953876E-03 2.293E-09 2.772E-08 :PDN009: 1 -2 -1 -1.50989014E-03 1.437E-09 2.839E-08 :PDN010: 2 -1 -1 -1.50985289E-03 -4.887E-10 2.832E-08 :PDN011: 0 -2 -2 -7.15465234E-05 -4.355E-09 4.339E-09 :PDN012: 2 0 -2 -7.15249971E-05 3.506E-09 -2.359E-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 --------- :ITE053: 53. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00299 *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 0.00149 0.00000 0.00000 0.00149 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 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 0.3491721E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711908E-03 :DEN : DENSITY INTEGRAL = -1069.42385226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22261 -0.76668 v5,v5c,v5x -0.98928 -0.22261 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98929 -0.22261 -0.76667 v5,v5c,v5x -0.98929 -0.22261 -0.76667 :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 1 125 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: -3.3889565 -3.3885052 -3.3885010 -0.0716145 0.3746948 :EIG00006: 0.3746973 0.3786769 0.4693960 0.4694010 2.2955968 :EIG00011: 2.2955976 2.3128585 2.7812122 2.7812138 2.8220230 :EIG00016: 2.9712303 2.9712318 3.3893614 3.3893618 3.4123130 :EIG00021: 4.1924183 5.1679885 5.1679886 5.1798005 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081841 -3.2076873 -3.2076793 -0.0437665 0.5143945 :EIG00006: 0.5143987 0.5188661 0.6454717 0.6454839 2.3072961 :EIG00011: 2.3072990 2.3228911 2.8192131 2.8192211 2.8881334 :EIG00016: 3.0178863 3.0178937 3.4286147 3.4286153 3.4527309 :EIG00021: 4.2308858 5.2221391 5.2221396 5.2352304 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.408754 -3.388505 1.00000000 :BAN00003: 3 -3.408449 -3.388299 1.00000000 :BAN00004: 4 -0.074919 0.310137 1.00000000 :BAN00005: 5 0.201880 0.386256 1.00000000 :BAN00006: 6 0.298729 0.545826 0.99969400 :BAN00007: 7 0.376050 0.546037 0.99913902 :BAN00008: 8 0.415298 0.566689 0.87631301 :BAN00009: 9 0.466417 1.224925 0.23075025 :BAN00010: 10 1.025023 2.300649 0.00000000 :BAN00011: 11 1.158817 2.311190 0.00000000 :BAN00012: 12 1.285271 2.367099 0.00000000 :BAN00013: 13 1.742938 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.)= 0.5405720983 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004324 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302569283 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 -3.229878 -3.207687 1.00000000 :BAN00003: 3 -3.229491 -3.207497 1.00000000 :BAN00004: 4 -0.047094 0.417281 1.00000000 :BAN00005: 5 0.323962 0.522523 1.00000000 :BAN00006: 6 0.415814 0.705010 0.88191757 :BAN00007: 7 0.516019 0.705246 0.01218615 :BAN00008: 8 0.566113 0.728235 0.00000000 :BAN00009: 9 0.640547 1.262559 0.00000000 :BAN00010: 10 1.112101 2.311283 0.00000000 :BAN00011: 11 1.235950 2.323686 0.00000000 :BAN00012: 12 1.337952 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.)= 0.5405720983 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001408 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894103 :SUM : SUM OF EIGENVALUES = -8.510578505 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. 2.39665 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 -512.067953447 Ry :2S 001: 2S -59.055532080 Ry :2PP001: 2P* -50.845634681 Ry :2P 001: 2P -49.931419292 Ry :3S 001: 3S -5.867705948 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583182 Ry :2S 001: 2S -58.963705693 Ry :2PP001: 2P* -50.776051761 Ry :2P 001: 2P -49.859993038 Ry :3S 001: 3S -5.681781956 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 7.210824 0.000000 15215.134750 15222.345575 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.011 0.000 -256.009 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492873 DN = 0.523610 TOT = 1.016483 :NTO001: CHARGE SPHERE 1 UP = 13.612414 DN = 11.369827 TOT = 24.982241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493501 DN = 0.524277 TOT = 1.017778 :OTO001: CHARGE SPHERE 1 UP = 13.612399 DN = 11.369823 TOT = 24.982222 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000172 DN = 0.0000044 TOT = 0.0000216 :DIS : CHARGE DISTANCE ( 0.000017 for atom 1 spin 1) 0.000043 ****************************************************** * 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 9.651E-06 , 1.819E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.439E-03 , 6.425E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 6 3.00E-01 6.95E-01 5.31E-01 2.57E+00 1.19E+00 4.41E-01 7.99E-04 1.00E+00 7 3.00E-01 6.88E-01 5.10E-01 2.64E+00 1.20E+00 6.94E-01 7.88E-04 1.00E+00 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 -1.00E+00 3.89E-01 -1.00E+01 1.00E+00 1.81E-01 5.27E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1019E+01 0.8650E+00 0.1532E+01 0.1019E+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : SLambda= 1.0052602 Max 1.0052602 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.441235E+00 0.000000E+00 6.948526E+00 7.021820E+00 1.344732E+01 0.000000E+00 2 8.842320E-01 0.000000E+00 1.201965E+00 6.908347E-01 1.611389E+00 0.000000E+00 3 1.522508E-01 0.000000E+00 1.189943E-01 2.176391E-01 3.786979E-01 0.000000E+00 4 3.763929E-02 0.000000E+00 3.608003E-02 6.443470E-02 1.119234E-01 0.000000E+00 5 4.199385E-03 0.000000E+00 3.008215E-03 4.248656E-03 8.775124E-03 0.000000E+00 6 4.159020E-04 0.000000E+00 2.926662E-04 9.098385E-04 1.301023E-03 0.000000E+00 7 3.056395E-06 0.000000E+00 1.102212E-05 1.098059E-04 5.675565E-06 0.000000E+00 8 3.596337E-05 0.000000E+00 3.014478E-06 2.657888E-06 1.521418E-04 0.000000E+00 :INFO : Singular value 1.349E+01 Weight 1.000E+00 Projection 3.462E-06 :INFO : Singular value 1.608E+00 Weight 1.000E+00 Projection 1.088E-04 :INFO : Singular value 3.803E-01 Weight 1.000E+00 Projection -2.369E-04 :INFO : Singular value 1.157E-01 Weight 1.000E+00 Projection -6.701E-04 :INFO : Singular value 8.641E-03 Weight 9.934E-01 Projection 2.505E-04 :INFO : Singular value 1.398E-03 Weight 7.985E-01 Projection -4.529E-04 :INFO : Singular value 1.398E-04 Weight 3.812E-02 Projection -2.051E-05 :INFO : Singular value 5.617E-06 Weight 6.399E-05 Projection 3.514E-07 :RANK : ACTIVE 5.83/8 = 72.88 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.16E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 51.25 RED 0.96 PRED 0.39 NEXT 0.39 BETA 0.62 :DIRP : |MSR1|= 6.945E-05 |PRATT|= 2.430E-04 ANGLE= 3.9 DEGREES :DIRQ : |MSR1|= 2.382E-05 |PRATT|= 5.762E-05 ANGLE= 41.1 DEGREES :DIRT : |MSR1|= 7.342E-05 |PRATT|= 2.497E-04 ANGLE= 12.9 DEGREES :MIX : MSE1 REGULARIZATION: 7.02E-04 GREED: 0.2195 Newton 1.00 0.294 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493498 DN = 0.524274 TOT = 1.017773 :CTO001: CHARGE SPHERE 1 UP = 13.612403 DN = 11.369824 TOT = 24.982227 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 2.10675752E-02 -1.115E-07 -3.797E-07 :PUP002: 0 -1 -1 1.81382280E-04 -6.938E-09 1.143E-09 :PUP003: 1 0 -1 1.81416734E-04 -3.955E-09 8.467E-09 :PUP004: 1 -1 0 1.79371407E-04 -3.859E-09 9.561E-09 :PUP005: 0 0 -2 -1.87418295E-03 8.691E-09 2.653E-08 :PUP006: 0 -2 0 -1.87491002E-03 8.559E-09 2.771E-08 :PUP007: 2 0 0 -1.87486325E-03 1.328E-08 3.592E-08 :PUP008: 1 -1 -2 -3.46200692E-03 2.021E-08 5.662E-08 :PUP009: 1 -2 -1 -3.46260771E-03 2.016E-08 5.711E-08 :PUP010: 2 -1 -1 -3.46258122E-03 2.283E-08 6.144E-08 :PUP011: 0 -2 -2 -3.56169703E-04 6.518E-09 9.953E-09 :PUP012: 2 0 -2 -3.56216412E-04 3.675E-10 -1.258E-10 :PDN001: 0 0 0 1.98504384E-02 -1.006E-07 -3.654E-07 :PDN002: 0 -1 -1 -1.67853379E-03 1.037E-08 4.313E-08 :PDN003: 1 0 -1 -1.67830158E-03 1.468E-09 2.453E-08 :PDN004: 1 -1 0 -1.67835390E-03 1.442E-09 2.660E-08 :PDN005: 0 0 -2 -1.64306595E-03 1.054E-08 3.370E-08 :PDN006: 0 -2 0 -1.64291722E-03 6.098E-09 1.849E-08 :PDN007: 2 0 0 -1.64288762E-03 6.769E-09 3.125E-08 :PDN008: 1 -1 -2 -1.50952682E-03 1.195E-08 2.620E-08 :PDN009: 1 -2 -1 -1.50987813E-03 1.202E-08 2.767E-08 :PDN010: 2 -1 -1 -1.50984171E-03 1.118E-08 2.752E-08 :PDN011: 0 -2 -2 -7.15455334E-05 9.900E-10 5.116E-09 :PDN012: 2 0 -2 -7.15250637E-05 -6.665E-11 -4.058E-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 --------- :ITE054: 54. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00296 *10**21 V / m**2 V20 TOT/SRF= -0.00257 -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 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 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 0.2711909E-03 :DEN : DENSITY INTEGRAL = -1069.42382462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22261 -0.22261 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22261 -0.76668 v5,v5c,v5x -0.98928 -0.22261 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889575 -3.3885062 -3.3885020 -0.0716167 0.3746935 :EIG00006: 0.3746961 0.3786756 0.4693948 0.4693998 2.2955945 :EIG00011: 2.2955953 2.3128562 2.7812099 2.7812115 2.8220209 :EIG00016: 2.9712281 2.9712296 3.3893593 3.3893598 3.4123109 :EIG00021: 4.1924160 5.1679862 5.1679863 5.1797981 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 124 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: -3.2081850 -3.2076880 -3.2076802 -0.0437687 0.5143935 :EIG00006: 0.5143974 0.5188649 0.6454707 0.6454827 2.3072938 :EIG00011: 2.3072967 2.3228888 2.8192108 2.8192189 2.8881313 :EIG00016: 3.0178842 3.0178915 3.4286127 3.4286133 3.4527288 :EIG00021: 4.2308835 5.2221368 5.2221373 5.2352281 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.408755 -3.388506 1.00000000 :BAN00003: 3 -3.408450 -3.388300 1.00000000 :BAN00004: 4 -0.074922 0.310136 1.00000000 :BAN00005: 5 0.201878 0.386255 1.00000000 :BAN00006: 6 0.298727 0.545825 0.99969400 :BAN00007: 7 0.376048 0.546036 0.99913899 :BAN00008: 8 0.415297 0.566687 0.87631233 :BAN00009: 9 0.466415 1.224922 0.23075041 :BAN00010: 10 1.025021 2.300647 0.00000000 :BAN00011: 11 1.158815 2.311187 0.00000000 :BAN00012: 12 1.285269 2.367096 0.00000000 :BAN00013: 13 1.742937 3.318766 0.00000000 :BAN00014: 14 2.005673 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.)= 0.5405708873 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004326 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302579735 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 -3.229879 -3.207688 1.00000000 :BAN00003: 3 -3.229491 -3.207498 1.00000000 :BAN00004: 4 -0.047096 0.417280 1.00000000 :BAN00005: 5 0.323960 0.522522 1.00000000 :BAN00006: 6 0.415812 0.705009 0.88191818 :BAN00007: 7 0.516019 0.705245 0.01218609 :BAN00008: 8 0.566112 0.728234 0.00000000 :BAN00009: 9 0.640546 1.262556 0.00000000 :BAN00010: 10 1.112100 2.311281 0.00000000 :BAN00011: 11 1.235948 2.323683 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.)= 0.5405708873 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001361 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894103 :SUM : SUM OF EIGENVALUES = -8.510585213 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. 2.39666 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 -512.067954529 Ry :2S 001: 2S -59.055532917 Ry :2PP001: 2P* -50.845635544 Ry :2P 001: 2P -49.931420152 Ry :3S 001: 3S -5.867706891 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584266 Ry :2S 001: 2S -58.963706454 Ry :2PP001: 2P* -50.776052568 Ry :2P 001: 2P -49.859993841 Ry :3S 001: 3S -5.681782730 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 7.210830 0.000000 15215.134747 15222.345578 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.010 0.000 -256.010 -303.020 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492874 DN = 0.523611 TOT = 1.016485 :NTO001: CHARGE SPHERE 1 UP = 13.612413 DN = 11.369827 TOT = 24.982240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493498 DN = 0.524274 TOT = 1.017773 :OTO001: CHARGE SPHERE 1 UP = 13.612403 DN = 11.369824 TOT = 24.982227 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000116 DN = 0.0000029 TOT = 0.0000145 :DIS : CHARGE DISTANCE ( 0.000012 for atom 1 spin 1) 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 0.52132 RMS 6.128E-06 , 1.155E-03 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 8.543E-04 , 3.814E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 7 3.00E-01 6.88E-01 5.10E-01 2.64E+00 1.20E+00 6.94E-01 7.88E-04 1.00E+00 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 -1.00E+00 3.86E-01 -1.00E+01 1.00E+00 2.94E-01 7.34E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9672E+00 0.9029E+00 0.1430E+01 0.9925E+00 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : SLambda= 1.0543076 Max 1.0543076 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.164736E+00 0.000000E+00 6.454220E+00 6.552071E+00 1.304400E+01 0.000000E+00 2 1.032174E+00 0.000000E+00 8.486981E-01 1.312772E+00 2.404473E+00 0.000000E+00 3 1.371593E-01 0.000000E+00 1.762179E-01 1.278387E-01 2.758070E-01 0.000000E+00 4 4.651522E-03 0.000000E+00 3.326820E-03 6.509032E-03 1.215195E-02 0.000000E+00 5 5.428675E-04 0.000000E+00 5.711620E-04 5.625785E-04 1.130594E-03 0.000000E+00 6 7.447729E-05 0.000000E+00 3.147966E-05 1.659688E-04 2.631871E-04 0.000000E+00 7 1.427612E-05 0.000000E+00 2.312906E-05 6.502842E-05 3.431180E-05 0.000000E+00 8 3.522493E-05 0.000000E+00 7.836568E-06 1.548916E-05 1.081155E-04 0.000000E+00 :INFO : Singular value 1.305E+01 Weight 1.000E+00 Projection 2.108E-05 :INFO : Singular value 2.411E+00 Weight 1.000E+00 Projection 1.071E-04 :INFO : Singular value 2.758E-01 Weight 1.000E+00 Projection -1.226E-06 :INFO : Singular value 1.214E-02 Weight 9.971E-01 Projection -1.283E-04 :INFO : Singular value 1.144E-03 Weight 7.528E-01 Projection -9.535E-05 :INFO : Singular value 2.902E-04 Weight 1.640E-01 Projection -1.336E-05 :INFO : Singular value 9.895E-05 Weight 2.230E-02 Projection 1.759E-05 :INFO : Singular value 3.357E-05 Weight 2.618E-03 Projection -4.745E-06 :RANK : ACTIVE 4.94/8 = 61.74 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.71E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 44.08 RED 0.63 PRED 0.39 NEXT 0.39 BETA 0.62 :DIRP : |MSR1|= 5.279E-05 |PRATT|= 1.327E-04 ANGLE= 3.5 DEGREES :DIRQ : |MSR1|= 1.325E-05 |PRATT|= 3.420E-05 ANGLE= 33.7 DEGREES :DIRT : |MSR1|= 5.443E-05 |PRATT|= 1.370E-04 ANGLE= 8.9 DEGREES :MIX : MSE1 REGULARIZATION: 6.55E-04 GREED: 0.2675 Newton 1.00 0.397 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 2.10674784E-02 -9.687E-08 -2.389E-07 :PUP002: 0 -1 -1 1.81378256E-04 -4.024E-09 3.323E-09 :PUP003: 1 0 -1 1.81414316E-04 -2.418E-09 8.858E-09 :PUP004: 1 -1 0 1.79369023E-04 -2.383E-09 9.811E-09 :PUP005: 0 0 -2 -1.87417480E-03 8.151E-09 1.693E-08 :PUP006: 0 -2 0 -1.87490164E-03 8.381E-09 1.826E-08 :PUP007: 2 0 0 -1.87485316E-03 1.009E-08 2.181E-08 :PUP008: 1 -1 -2 -3.46198937E-03 1.754E-08 3.483E-08 :PUP009: 1 -2 -1 -3.46259011E-03 1.760E-08 3.535E-08 :PUP010: 2 -1 -1 -3.46256261E-03 1.861E-08 3.716E-08 :PUP011: 0 -2 -2 -3.56166590E-04 3.113E-09 3.757E-09 :PUP012: 2 0 -2 -3.56215708E-04 7.036E-10 -2.957E-10 :PDN001: 0 0 0 1.98503476E-02 -9.073E-08 -2.341E-07 :PDN002: 0 -1 -1 -1.67852632E-03 7.477E-09 2.931E-08 :PDN003: 1 0 -1 -1.67830072E-03 8.574E-10 1.493E-08 :PDN004: 1 -1 0 -1.67835262E-03 1.277E-09 1.709E-08 :PDN005: 0 0 -2 -1.64305522E-03 1.073E-08 2.363E-08 :PDN006: 0 -2 0 -1.64291084E-03 6.381E-09 1.283E-08 :PDN007: 2 0 0 -1.64287818E-03 9.436E-09 2.170E-08 :PDN008: 1 -1 -2 -1.50951757E-03 9.246E-09 1.466E-08 :PDN009: 1 -2 -1 -1.50986848E-03 9.647E-09 1.610E-08 :PDN010: 2 -1 -1 -1.50983239E-03 9.320E-09 1.602E-08 :PDN011: 0 -2 -2 -7.15440790E-05 1.454E-09 2.914E-09 :PDN012: 2 0 -2 -7.15260343E-05 -9.706E-10 -3.224E-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 --------- :ITE055: 55. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00296 *10**21 V / m**2 V20 TOT/SRF= -0.00257 -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 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 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 0.2711903E-03 :DEN : DENSITY INTEGRAL = -1069.42380640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 127 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: -3.3889583 -3.3885070 -3.3885028 -0.0716187 0.3746924 :EIG00006: 0.3746950 0.3786745 0.4693938 0.4693988 2.2955924 :EIG00011: 2.2955933 2.3128542 2.7812080 2.7812096 2.8220191 :EIG00016: 2.9712261 2.9712277 3.3893575 3.3893580 3.4123091 :EIG00021: 4.1924141 5.1679842 5.1679843 5.1797962 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081855 -3.2076885 -3.2076808 -0.0437707 0.5143927 :EIG00006: 0.5143965 0.5188640 0.6454698 0.6454818 2.3072918 :EIG00011: 2.3072947 2.3228867 2.8192089 2.8192169 2.8881296 :EIG00016: 3.0178824 3.0178896 3.4286110 3.4286116 3.4527271 :EIG00021: 4.2308817 5.2221349 5.2221354 5.2352262 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 -3.408756 -3.388507 1.00000000 :BAN00003: 3 -3.408451 -3.388301 1.00000000 :BAN00004: 4 -0.074924 0.310134 1.00000000 :BAN00005: 5 0.201877 0.386253 1.00000000 :BAN00006: 6 0.298726 0.545824 0.99969399 :BAN00007: 7 0.376047 0.546035 0.99913898 :BAN00008: 8 0.415296 0.566687 0.87631188 :BAN00009: 9 0.466414 1.224921 0.23075057 :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 1.742935 3.318763 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.)= 0.5405698631 :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 3.1876 4.1989 0.0159 1.0625 2.1251 0.0000 0.8830 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 2.9926 -3.4000 0.0001 -3.4005 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: 0.2042 0.1806 0.1953 0.3161 4.1987 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004324 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105895 :SUM : SUM OF EIGENVALUES = -8.302588545 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 -3.207738 1.00000000 :BAN00002: 2 -3.229879 -3.207689 1.00000000 :BAN00003: 3 -3.229492 -3.207499 1.00000000 :BAN00004: 4 -0.047098 0.417279 1.00000000 :BAN00005: 5 0.323959 0.522521 1.00000000 :BAN00006: 6 0.415811 0.705009 0.88191861 :BAN00007: 7 0.516018 0.705245 0.01218597 :BAN00008: 8 0.566111 0.728234 0.00000000 :BAN00009: 9 0.640545 1.262555 0.00000000 :BAN00010: 10 1.112098 2.311279 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.)= 0.5405698631 :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 = 5.3703 (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 3.2177 1.9266 0.0115 1.0724 2.1453 0.0000 0.2777 0.4569 0.2778 0.9140 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 2.9915 -3.2204 0.0004 -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: 0.2110 0.2213 0.2264 0.3855 1.9260 0.4304 0.0112 0.4492 :VZZ001: EFG INSIDE SPHERE 1 = 0.001347 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894105 :SUM : SUM OF EIGENVALUES = -8.510590592 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. 2.39666 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 -512.067954758 Ry :2S 001: 2S -59.055533265 Ry :2PP001: 2P* -50.845635868 Ry :2P 001: 2P -49.931420478 Ry :3S 001: 3S -5.867707659 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584495 Ry :2S 001: 2S -58.963706689 Ry :2PP001: 2P* -50.776052806 Ry :2P 001: 2P -49.859994079 Ry :3S 001: 3S -5.681783261 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 15215.134736 15222.345572 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 = 13.612411 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 = 1.017768 :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 = 0.0000058 DN = 0.0000017 TOT = 0.0000075 :DIS : CHARGE DISTANCE ( 0.000006 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 2.971E-06 , 5.600E-04 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 4.243E-04 , 1.894E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 -1.00E+00 3.87E-01 -1.00E+01 1.00E+00 3.97E-01 5.44E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9282E+00 0.9158E+00 0.1667E+01 0.9465E+00 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : SLambda= 1.0919322 Max 1.0919322 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.731234E+00 0.000000E+00 5.717650E+00 6.381744E+00 1.262172E+01 0.000000E+00 2 1.346795E+00 0.000000E+00 1.161399E+00 1.603122E+00 3.091151E+00 0.000000E+00 3 7.433183E-03 0.000000E+00 8.195596E-03 1.055912E-02 1.952246E-02 0.000000E+00 4 4.780530E-03 0.000000E+00 4.719468E-03 3.621843E-03 8.657693E-03 0.000000E+00 5 4.864984E-04 0.000000E+00 4.484613E-04 6.599091E-04 1.194933E-03 0.000000E+00 6 4.869512E-08 0.000000E+00 1.785074E-04 2.409463E-04 5.042185E-04 0.000000E+00 7 3.449238E-05 0.000000E+00 1.520322E-05 5.276161E-05 7.943531E-08 0.000000E+00 8 2.031134E-04 0.000000E+00 1.257486E-07 3.799785E-08 1.022720E-04 0.000000E+00 :INFO : Singular value 1.262E+01 Weight 1.000E+00 Projection 1.337E-05 :INFO : Singular value 3.094E+00 Weight 1.000E+00 Projection -2.995E-05 :INFO : Singular value 1.959E-02 Weight 9.989E-01 Projection -1.365E-05 :INFO : Singular value 8.626E-03 Weight 9.946E-01 Projection -6.740E-05 :INFO : Singular value 1.195E-03 Weight 7.781E-01 Projection -9.623E-05 :INFO : Singular value 5.041E-04 Weight 3.842E-01 Projection -4.426E-05 :INFO : Singular value 1.022E-04 Weight 2.502E-02 Projection -1.527E-05 :INFO : Singular value 7.942E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.18/8 = 64.76 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.70E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 34.42 RED 0.49 PRED 0.39 NEXT 0.39 BETA 0.62 :DIRP : |MSR1|= 2.339E-05 |PRATT|= 5.024E-05 ANGLE= 3.2 DEGREES :DIRQ : |MSR1|= 8.140E-06 |PRATT|= 1.699E-05 ANGLE= 30.6 DEGREES :DIRT : |MSR1|= 2.477E-05 |PRATT|= 5.304E-05 ANGLE= 10.3 DEGREES :MIX : MSE1 REGULARIZATION: 6.38E-04 GREED: 0.3000 Newton 1.00 0.467 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017765 :CTO001: CHARGE SPHERE 1 UP = 13.612409 DN = 11.369825 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 2.10674249E-02 -5.348E-08 -1.144E-07 :PUP002: 0 -1 -1 1.81376914E-04 -1.342E-09 3.204E-09 :PUP003: 1 0 -1 1.81414986E-04 6.702E-10 7.928E-09 :PUP004: 1 -1 0 1.79369851E-04 8.280E-10 8.765E-09 :PUP005: 0 0 -2 -1.87417044E-03 4.354E-09 7.798E-09 :PUP006: 0 -2 0 -1.87489681E-03 4.826E-09 8.925E-09 :PUP007: 2 0 0 -1.87484748E-03 5.681E-09 1.076E-08 :PUP008: 1 -1 -2 -3.46198020E-03 9.174E-09 1.566E-08 :PUP009: 1 -2 -1 -3.46258078E-03 9.331E-09 1.610E-08 :PUP010: 2 -1 -1 -3.46255281E-03 9.798E-09 1.699E-08 :PUP011: 0 -2 -2 -3.56165599E-04 9.915E-10 8.225E-10 :PUP012: 2 0 -2 -3.56215700E-04 7.909E-12 -8.179E-10 :PDN001: 0 0 0 1.98502947E-02 -5.295E-08 -1.146E-07 :PDN002: 0 -1 -1 -1.67852112E-03 5.201E-09 1.647E-08 :PDN003: 1 0 -1 -1.67830027E-03 4.559E-10 7.060E-09 :PDN004: 1 -1 0 -1.67835150E-03 1.119E-09 8.861E-09 :PDN005: 0 0 -2 -1.64304790E-03 7.324E-09 1.301E-08 :PDN006: 0 -2 0 -1.64290637E-03 4.471E-09 6.507E-09 :PDN007: 2 0 0 -1.64287175E-03 6.435E-09 1.129E-08 :PDN008: 1 -1 -2 -1.50951347E-03 4.098E-09 5.544E-09 :PDN009: 1 -2 -1 -1.50986391E-03 4.571E-09 6.618E-09 :PDN010: 2 -1 -1 -1.50982796E-03 4.430E-09 6.588E-09 :PDN011: 0 -2 -2 -7.15435342E-05 5.448E-10 1.047E-09 :PDN012: 2 0 -2 -7.15268680E-05 -8.337E-10 -2.019E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577345 :LABEL1: Calculations in /home/jaro/wdat17/FeMD001/Fe30M100 :LABEL2: on ohre at Thu Nov 16 18:07:17 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 --------- :ITE055: 55. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = -0.00296 *10**21 V / m**2 V20 TOT/SRF= -0.00257 -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 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 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 0.2711903E-03 :DEN : DENSITY INTEGRAL = -1069.42380640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 128 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 -3.3885070 -3.3885028 -0.0716187 0.3746924 :EIG00006: 0.3746950 0.3786745 0.4693938 0.4693988 2.2955925 :EIG00011: 2.2955933 2.3128542 2.7812080 2.7812096 2.8220191 :EIG00016: 2.9712261 2.9712277 3.3893575 3.3893579 3.4123091 :EIG00021: 4.1924142 5.1679844 5.1679844 5.1797963 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 127 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: -3.2081855 -3.2076885 -3.2076808 -0.0437707 0.5143927 :EIG00006: 0.5143965 0.5188640 0.6454698 0.6454818 2.3072918 :EIG00011: 2.3072947 2.3228867 2.8192089 2.8192169 2.8881296 :EIG00016: 3.0178824 3.0178896 3.4286109 3.4286116 3.4527271 :EIG00021: 4.2308818 5.2221350 5.2221355 5.2352263 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390355 -3.4064721 -3.3508796 -3.2278448 -3.1956709 -3.1704698 -0.0716181 -0.0437701 0.3730232 0.3752522 0.3792657 0.4687169 0.4694328 0.5135047 0.5152973 0.5196934 0.6455633 0.6456763 ******************************************************** :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 -3.192734 -3.170300 1.00000000 :BAN00007: 7 -0.074923 0.309356 1.00000000 :BAN00008: 8 -0.047098 0.337365 1.00000000 :BAN00009: 9 0.298439 0.385136 1.00000000 :BAN00010: 10 0.308458 0.437259 1.00000000 :BAN00011: 11 0.377656 0.543700 0.99983457 :BAN00012: 12 0.415249 0.546708 0.99915624 :BAN00013: 13 0.459284 0.566712 0.95293827 :BAN00014: 14 0.471458 0.703044 0.80495143 :BAN00015: 15 0.478418 0.706427 0.23107315 :BAN00016: 16 0.517794 0.724351 0.01204426 :BAN00017: 17 0.566328 1.219393 0.00000000 :BAN00018: 18 0.641571 1.233214 0.00000000 :BAN00019: 19 1.058515 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499851 0.00000000 :BAN00021: 21 1.200810 1.499465 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.)= 0.5407888956 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000389 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106971 :SUM : SUM OF EIGENVALUES = -8.302560641 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192734 -3.170300 1.00000000 :BAN00007: 7 -0.074923 0.309356 1.00000000 :BAN00008: 8 -0.047098 0.337365 1.00000000 :BAN00009: 9 0.298439 0.385136 1.00000000 :BAN00010: 10 0.308458 0.437259 1.00000000 :BAN00011: 11 0.377656 0.543700 0.99983457 :BAN00012: 12 0.415249 0.546708 0.99915624 :BAN00013: 13 0.459284 0.566712 0.95293827 :BAN00014: 14 0.471458 0.703044 0.80495143 :BAN00015: 15 0.478418 0.706427 0.23107315 :BAN00016: 16 0.517794 0.724351 0.01204426 :BAN00017: 17 0.566328 1.219393 0.00000000 :BAN00018: 18 0.641571 1.233214 0.00000000 :BAN00019: 19 1.058515 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499851 0.00000000 :BAN00021: 21 1.200810 1.499465 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.)= 0.5407888956 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017271 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893027 :SUM : SUM OF EIGENVALUES = -8.511778702 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954758 Ry :2S 001: 2S -59.055533265 Ry :2PP001: 2P* -50.845635868 Ry :2P 001: 2P -49.931420478 Ry :3S 001: 3S -5.867707659 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584495 Ry :2S 001: 2S -58.963706689 Ry :2PP001: 2P* -50.776052806 Ry :2P 001: 2P -49.859994079 Ry :3S 001: 3S -5.681783261 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 7.211127 0.000000 15215.134736 15222.345863 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.343 0.000 -256.010 -302.353 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492899 DN = 0.523444 TOT = 1.016343 :NTO001: CHARGE SPHERE 1 UP = 13.613463 DN = 11.368916 TOT = 24.982379 :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 = 13.612409 DN = 11.369825 TOT = 24.982235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0012017 DN = 0.0008102 TOT = 0.0020119 :DIS : CHARGE DISTANCE ( 0.001202 for atom 1 spin 1) 0.004024 ****************************************************** * 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 1.489E-04 , 2.807E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.038E-01 , 9.097E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 -1.00E+00 3.91E-01 -1.00E+01 1.00E+00 4.67E-01 2.48E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.2730E-01 0.2631E-01 0.1465E+01 0.3489E-01 :INFO : Number of Memory Steps 9 Skipping 7 :INFO : SLambda= 1.6378982 Max 1.6378982 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 -1.142447E-02 0.000000E+00 6.227794E-03 8.997446E+00 8.979164E+00 0.000000E+00 2 2.577638E-03 0.000000E+00 4.618634E-04 2.344762E-03 6.084853E-03 0.000000E+00 3 9.823482E-05 0.000000E+00 1.486740E-05 1.942415E-04 3.973554E-04 0.000000E+00 4 8.297010E-06 0.000000E+00 3.223533E-06 1.265852E-05 3.582345E-05 0.000000E+00 5 1.536140E-06 0.000000E+00 3.125511E-07 2.169112E-06 4.415798E-06 0.000000E+00 6 1.876231E-07 0.000000E+00 1.082598E-07 2.086050E-07 5.482167E-07 0.000000E+00 7 1.295984E-08 0.000000E+00 5.375844E-09 2.252362E-08 5.001741E-08 0.000000E+00 8 7.454012E-12 0.000000E+00 2.325560E-10 2.343181E-09 5.723126E-09 0.000000E+00 9 2.540198E-10 0.000000E+00 1.404124E-12 8.266970E-12 2.248509E-11 0.000000E+00 :INFO : Singular value 8.979E+00 Weight 1.000E+00 Projection -2.853E-03 :INFO : Singular value 6.085E-03 Weight 9.786E-01 Projection 3.251E-03 :INFO : Singular value 4.093E-04 Weight 1.715E-01 Projection -1.552E-03 :INFO : Singular value 3.479E-05 Weight 1.493E-03 Projection 7.437E-06 :INFO : Singular value 4.415E-06 Weight 2.408E-05 Projection -2.947E-08 :INFO : Singular value 5.481E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.008E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.717E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.248E-11 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.15/9 = 23.91 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 9.92E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 35.76 RED 5.00 PRED 0.39 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.670E-05 |PRATT|= 2.617E-03 ANGLE= 102.4 DEGREES :DIRQ : |MSR1|= 8.818E-06 |PRATT|= 8.158E-03 ANGLE= 135.4 DEGREES :DIRT : |MSR1|= 1.889E-05 |PRATT|= 8.567E-03 ANGLE= 112.0 DEGREES :MIX : MSE1 REGULARIZATION: 9.00E-04 GREED: 0.2674 Newton 1.00 0.002 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524271 TOT = 1.017767 :CTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369826 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 2.10674625E-02 3.763E-08 3.269E-06 :PUP002: 0 -1 -1 1.81379159E-04 2.245E-09 1.958E-06 :PUP003: 1 0 -1 1.81416663E-04 1.677E-09 2.268E-06 :PUP004: 1 -1 0 1.79371349E-04 1.497E-09 2.789E-06 :PUP005: 0 0 -2 -1.87417430E-03 -3.852E-09 -7.018E-07 :PUP006: 0 -2 0 -1.87490082E-03 -4.005E-09 -4.300E-07 :PUP007: 2 0 0 -1.87485167E-03 -4.188E-09 6.045E-08 :PUP008: 1 -1 -2 -3.46198813E-03 -7.926E-09 -1.397E-06 :PUP009: 1 -2 -1 -3.46258876E-03 -7.982E-09 -1.217E-06 :PUP010: 2 -1 -1 -3.46256094E-03 -8.130E-09 -1.190E-06 :PUP011: 0 -2 -2 -3.56166327E-04 -7.275E-10 -6.479E-07 :PUP012: 2 0 -2 -3.56216158E-04 -4.579E-10 -7.435E-07 :PDN001: 0 0 0 1.98503295E-02 3.485E-08 -5.882E-06 :PDN002: 0 -1 -1 -1.67852141E-03 -2.963E-10 7.554E-08 :PDN003: 1 0 -1 -1.67829744E-03 2.831E-09 1.851E-06 :PDN004: 1 -1 0 -1.67834910E-03 2.402E-09 2.173E-06 :PDN005: 0 0 -2 -1.64305458E-03 -6.683E-09 2.527E-06 :PDN006: 0 -2 0 -1.64291009E-03 -3.721E-09 2.411E-06 :PDN007: 2 0 0 -1.64287820E-03 -6.450E-09 3.255E-06 :PDN008: 1 -1 -2 -1.50951776E-03 -4.281E-09 -1.984E-06 :PDN009: 1 -2 -1 -1.50986849E-03 -4.574E-09 -1.865E-06 :PDN010: 2 -1 -1 -1.50983254E-03 -4.577E-09 -1.401E-06 :PDN011: 0 -2 -2 -7.15443493E-05 -8.151E-10 -5.145E-07 :PDN012: 2 0 -2 -7.15257465E-05 1.122E-09 -7.392E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693366 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|| 1.00 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 = -0.00296 *10**21 V / m**2 V20 TOT/SRF= -0.00256 -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 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 0.00148 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 -0.00296 0.00000 0.00000 -0.00296 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 0.2711907E-03 :DEN : DENSITY INTEGRAL = -1069.42386835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 125 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: -3.3889563 -3.3885050 -3.3885009 -0.0716187 0.3746939 :EIG00006: 0.3746965 0.3786760 0.4693954 0.4694003 2.2955911 :EIG00011: 2.2955919 2.3128527 2.7812053 2.7812069 2.8220143 :EIG00016: 2.9712230 2.9712245 3.3893573 3.3893577 3.4123083 :EIG00021: 4.1924019 5.1679612 5.1679613 5.1797723 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 130 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: -3.2081837 -3.2076867 -3.2076790 -0.0437707 0.5143940 :EIG00006: 0.5143978 0.5188654 0.6454713 0.6454833 2.3072905 :EIG00011: 2.3072934 2.3228853 2.8192069 2.8192149 2.8881247 :EIG00016: 3.0178786 3.0178859 3.4286108 3.4286114 3.4527264 :EIG00021: 4.2308701 5.2221122 5.2221128 5.2352028 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390336 -3.4064702 -3.3508777 -3.2278429 -3.1956690 -3.1704679 -0.0716181 -0.0437701 0.3730247 0.3752536 0.3792671 0.4687184 0.4694344 0.5135061 0.5152986 0.5196947 0.6455648 0.6456778 ******************************************************** :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 -3.192732 -3.170298 1.00000000 :BAN00007: 7 -0.074923 0.309357 1.00000000 :BAN00008: 8 -0.047098 0.337367 1.00000000 :BAN00009: 9 0.298440 0.385137 1.00000000 :BAN00010: 10 0.308459 0.437260 1.00000000 :BAN00011: 11 0.377658 0.543702 0.99983459 :BAN00012: 12 0.415251 0.546710 0.99915630 :BAN00013: 13 0.459285 0.566714 0.95293990 :BAN00014: 14 0.471460 0.703045 0.80495455 :BAN00015: 15 0.478420 0.706428 0.23107428 :BAN00016: 16 0.517795 0.724353 0.01204476 :BAN00017: 17 0.566330 1.219393 0.00000000 :BAN00018: 18 0.641572 1.233214 0.00000000 :BAN00019: 19 1.058516 1.498962 0.00000000 :BAN00020: 20 1.112660 1.499851 0.00000000 :BAN00021: 21 1.200811 1.499465 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.)= 0.5407908135 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000392 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106975 :SUM : SUM OF EIGENVALUES = -8.302546665 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192732 -3.170298 1.00000000 :BAN00007: 7 -0.074923 0.309357 1.00000000 :BAN00008: 8 -0.047098 0.337367 1.00000000 :BAN00009: 9 0.298440 0.385137 1.00000000 :BAN00010: 10 0.308459 0.437260 1.00000000 :BAN00011: 11 0.377658 0.543702 0.99983459 :BAN00012: 12 0.415251 0.546710 0.99915630 :BAN00013: 13 0.459285 0.566714 0.95293990 :BAN00014: 14 0.471460 0.703045 0.80495455 :BAN00015: 15 0.478420 0.706428 0.23107428 :BAN00016: 16 0.517795 0.724353 0.01204476 :BAN00017: 17 0.566330 1.219393 0.00000000 :BAN00018: 18 0.641572 1.233214 0.00000000 :BAN00019: 19 1.058516 1.498962 0.00000000 :BAN00020: 20 1.112660 1.499851 0.00000000 :BAN00021: 21 1.200811 1.499465 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.)= 0.5407908135 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017265 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893030 :SUM : SUM OF EIGENVALUES = -8.511769243 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067950667 Ry :2S 001: 2S -59.055529577 Ry :2PP001: 2P* -50.845632105 Ry :2P 001: 2P -49.931416723 Ry :3S 001: 3S -5.867705627 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067580400 Ry :2S 001: 2S -58.963703024 Ry :2PP001: 2P* -50.776049059 Ry :2P 001: 2P -49.859990339 Ry :3S 001: 3S -5.681781305 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 7.211121 0.000000 15215.134696 15222.345817 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.343 0.000 -256.010 -302.352 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523445 TOT = 1.016346 :NTO001: CHARGE SPHERE 1 UP = 13.613465 DN = 11.368918 TOT = 24.982382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493496 DN = 0.524271 TOT = 1.017767 :OTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369826 TOT = 24.982233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0012002 DN = 0.0008144 TOT = 0.0020146 :DIS : CHARGE DISTANCE ( 0.001200 for atom 1 spin 1) 0.004029 ****************************************************** * 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 1.495E-04 , 2.818E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.039E-01 , 9.103E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.20E-03 1.89E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1082E+00 0.1042E+00 0.1394E+01 0.1112E+00 :INFO : Number of Memory Steps 10 Skipping 7 :INFO : SLambda= 2.4568474 Max 2.4568474 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.921102E-01 0.000000E+00 1.115634E-01 9.016295E+00 9.039970E+00 0.000000E+00 2 2.455173E-02 0.000000E+00 5.515542E-03 9.813710E-01 1.735288E+00 0.000000E+00 3 2.087627E-03 0.000000E+00 6.694821E-05 2.287360E-03 7.776061E-03 0.000000E+00 4 1.185486E-05 0.000000E+00 1.194052E-05 3.643767E-05 7.906913E-05 0.000000E+00 5 -2.193763E-06 0.000000E+00 2.184190E-06 9.064986E-06 3.053097E-05 0.000000E+00 6 1.860601E-06 0.000000E+00 3.011947E-07 9.013354E-07 3.325457E-06 0.000000E+00 7 2.177981E-07 0.000000E+00 9.278064E-08 2.101221E-07 7.535305E-07 0.000000E+00 8 5.409982E-10 0.000000E+00 4.856680E-10 2.627911E-09 8.185452E-09 0.000000E+00 9 -4.311426E-12 0.000000E+00 1.448947E-10 6.322480E-10 4.843477E-11 0.000000E+00 10 -1.205614E-10 0.000000E+00 8.551240E-13 8.575859E-12 6.958566E-10 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.087E+00 Weight 1.000E+00 Projection -2.884E-03 :INFO : Singular value 1.726E+00 Weight 1.000E+00 Projection -4.174E-05 :INFO : Singular value 7.776E-03 Weight 9.867E-01 Projection 3.252E-03 :INFO : Singular value 8.234E-05 Weight 8.270E-03 Projection -4.413E-05 :INFO : Singular value 2.948E-05 Weight 1.068E-03 Projection 9.293E-06 :INFO : Singular value 3.310E-06 Weight 1.348E-05 Projection 7.297E-08 :INFO : Singular value 7.535E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 8.217E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.240E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.633E-11 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.00/10 = 29.96 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 5.01E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 10/8 RESCALE 39.77 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 2.025E-05 |PRATT|= 2.921E-03 ANGLE= 99.1 DEGREES :DIRQ : |MSR1|= 7.409E-06 |PRATT|= 8.163E-03 ANGLE= 29.0 DEGREES :DIRT : |MSR1|= 2.156E-05 |PRATT|= 8.670E-03 ANGLE= 76.5 DEGREES :MIX : MSE1 REGULARIZATION: 9.02E-04 GREED: 0.2000 Newton 1.00 0.002 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493497 DN = 0.524272 TOT = 1.017769 :CTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369824 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 2.10675050E-02 4.246E-08 3.148E-06 :PUP002: 0 -1 -1 1.81383624E-04 4.465E-09 1.945E-06 :PUP003: 1 0 -1 1.81421024E-04 4.362E-09 2.256E-06 :PUP004: 1 -1 0 1.79375785E-04 4.437E-09 2.777E-06 :PUP005: 0 0 -2 -1.87417828E-03 -3.989E-09 -6.896E-07 :PUP006: 0 -2 0 -1.87490475E-03 -3.936E-09 -4.177E-07 :PUP007: 2 0 0 -1.87485553E-03 -3.865E-09 7.299E-08 :PUP008: 1 -1 -2 -3.46199737E-03 -9.241E-09 -1.369E-06 :PUP009: 1 -2 -1 -3.46259796E-03 -9.200E-09 -1.189E-06 :PUP010: 2 -1 -1 -3.46257016E-03 -9.221E-09 -1.162E-06 :PUP011: 0 -2 -2 -3.56167518E-04 -1.191E-09 -6.448E-07 :PUP012: 2 0 -2 -3.56217355E-04 -1.197E-09 -7.407E-07 :PDN001: 0 0 0 1.98503666E-02 3.705E-08 -5.994E-06 :PDN002: 0 -1 -1 -1.67852324E-03 -1.831E-09 7.398E-08 :PDN003: 1 0 -1 -1.67829794E-03 -4.983E-10 1.846E-06 :PDN004: 1 -1 0 -1.67834959E-03 -4.907E-10 2.168E-06 :PDN005: 0 0 -2 -1.64305595E-03 -1.367E-09 2.541E-06 :PDN006: 0 -2 0 -1.64291137E-03 -1.274E-09 2.422E-06 :PDN007: 2 0 0 -1.64287898E-03 -7.843E-10 3.269E-06 :PDN008: 1 -1 -2 -1.50952327E-03 -5.510E-09 -1.968E-06 :PDN009: 1 -2 -1 -1.50987399E-03 -5.506E-09 -1.848E-06 :PDN010: 2 -1 -1 -1.50983784E-03 -5.306E-09 -1.384E-06 :PDN011: 0 -2 -2 -7.15451847E-05 -8.354E-10 -5.124E-07 :PDN012: 2 0 -2 -7.15268142E-05 -1.068E-09 -7.388E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693015 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|| 1.00 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 = -0.00295 *10**21 V / m**2 V20 TOT/SRF= -0.00255 -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 0.00147 0.00000 0.00000 0.00147 0.00000 0.00000 0.00000 0.00147 0.00000 0.00000 0.00147 0.00000 0.00000 0.00000 -0.00295 0.00000 0.00000 -0.00295 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 0.2711901E-03 :DEN : DENSITY INTEGRAL = -1069.42389390 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 123 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: -3.3889556 -3.3885043 -3.3885002 -0.0716178 0.3746945 :EIG00006: 0.3746971 0.3786767 0.4693961 0.4694010 2.2955918 :EIG00011: 2.2955926 2.3128534 2.7812059 2.7812075 2.8220145 :EIG00016: 2.9712235 2.9712250 3.3893581 3.3893585 3.4123090 :EIG00021: 4.1924013 5.1679593 5.1679594 5.1797703 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 173 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: -3.2081829 -3.2076858 -3.2076782 -0.0437698 0.5143948 :EIG00006: 0.5143986 0.5188662 0.6454721 0.6454841 2.3072912 :EIG00011: 2.3072941 2.3228861 2.8192076 2.8192155 2.8881250 :EIG00016: 3.0178790 3.0178863 3.4286117 3.4286123 3.4527272 :EIG00021: 4.2308696 5.2221105 5.2221110 5.2352009 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390328 -3.4064695 -3.3508770 -3.2278421 -3.1956683 -3.1704671 -0.0716172 -0.0437692 0.3730253 0.3752543 0.3792678 0.4687191 0.4694351 0.5135069 0.5152994 0.5196955 0.6455656 0.6456786 ******************************************************** :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 -3.192731 -3.170297 1.00000000 :BAN00007: 7 -0.074923 0.309358 1.00000000 :BAN00008: 8 -0.047097 0.337367 1.00000000 :BAN00009: 9 0.298441 0.385138 1.00000000 :BAN00010: 10 0.308460 0.437261 1.00000000 :BAN00011: 11 0.377658 0.543702 0.99983459 :BAN00012: 12 0.415252 0.546711 0.99915630 :BAN00013: 13 0.459286 0.566715 0.95293995 :BAN00014: 14 0.471460 0.703046 0.80495439 :BAN00015: 15 0.478421 0.706429 0.23107425 :BAN00016: 16 0.517796 0.724353 0.01204465 :BAN00017: 17 0.566330 1.219394 0.00000000 :BAN00018: 18 0.641573 1.233215 0.00000000 :BAN00019: 19 1.058517 1.498963 0.00000000 :BAN00020: 20 1.112661 1.499851 0.00000000 :BAN00021: 21 1.200811 1.499466 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.)= 0.5407915103 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000391 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106975 :SUM : SUM OF EIGENVALUES = -8.302540822 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192731 -3.170297 1.00000000 :BAN00007: 7 -0.074923 0.309358 1.00000000 :BAN00008: 8 -0.047097 0.337367 1.00000000 :BAN00009: 9 0.298441 0.385138 1.00000000 :BAN00010: 10 0.308460 0.437261 1.00000000 :BAN00011: 11 0.377658 0.543702 0.99983459 :BAN00012: 12 0.415252 0.546711 0.99915630 :BAN00013: 13 0.459286 0.566715 0.95293995 :BAN00014: 14 0.471460 0.703046 0.80495439 :BAN00015: 15 0.478421 0.706429 0.23107425 :BAN00016: 16 0.517796 0.724353 0.01204465 :BAN00017: 17 0.566330 1.219394 0.00000000 :BAN00018: 18 0.641573 1.233215 0.00000000 :BAN00019: 19 1.058517 1.498963 0.00000000 :BAN00020: 20 1.112661 1.499851 0.00000000 :BAN00021: 21 1.200811 1.499466 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.)= 0.5407915103 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017261 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893030 :SUM : SUM OF EIGENVALUES = -8.511764647 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067949072 Ry :2S 001: 2S -59.055528363 Ry :2PP001: 2P* -50.845630830 Ry :2P 001: 2P -49.931415453 Ry :3S 001: 3S -5.867704953 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067578805 Ry :2S 001: 2S -58.963701732 Ry :2PP001: 2P* -50.776047725 Ry :2P 001: 2P -49.859989009 Ry :3S 001: 3S -5.681780488 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 7.211119 0.000000 15215.134685 15222.345804 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.343 0.000 -256.010 -302.353 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492900 DN = 0.523445 TOT = 1.016346 :NTO001: CHARGE SPHERE 1 UP = 13.613465 DN = 11.368917 TOT = 24.982382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493497 DN = 0.524272 TOT = 1.017769 :OTO001: CHARGE SPHERE 1 UP = 13.612407 DN = 11.369824 TOT = 24.982231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011995 DN = 0.0008140 TOT = 0.0020135 :DIS : CHARGE DISTANCE ( 0.001200 for atom 1 spin 1) 0.004027 ****************************************************** * 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 1.497E-04 , 2.822E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.038E-01 , 9.098E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.49E-03 2.16E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.3428E+00 0.2943E+00 0.1353E+01 0.3751E+00 :INFO : Number of Memory Steps 11 Skipping 7 :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 1.488498E+00 0.000000E+00 1.269276E+00 9.021332E+00 9.213529E+00 0.000000E+00 2 4.893250E-03 9.756026E-03 1.787010E-02 1.966230E+00 6.233841E+00 0.000000E+00 3 4.893250E-03 -9.756026E-03 5.361867E-03 1.021710E-02 3.010910E-02 0.000000E+00 4 -2.929707E-03 0.000000E+00 1.426378E-05 2.198755E-03 8.552920E-03 0.000000E+00 5 9.126975E-06 0.000000E+00 1.136345E-05 1.332243E-05 3.917962E-05 0.000000E+00 6 1.559928E-06 0.000000E+00 7.298961E-07 7.681422E-06 2.432485E-05 0.000000E+00 7 7.598961E-07 0.000000E+00 3.133310E-07 6.979590E-07 2.780037E-06 0.000000E+00 8 4.428833E-08 0.000000E+00 1.377009E-08 1.270302E-07 4.110737E-07 0.000000E+00 9 5.344138E-10 0.000000E+00 2.465352E-10 2.130326E-09 7.660806E-09 0.000000E+00 10 7.308170E-13 0.000000E+00 7.770331E-11 3.990195E-10 6.433730E-11 0.000000E+00 11 -1.731493E-10 0.000000E+00 8.301043E-13 6.524878E-12 2.592965E-10 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 9.523E+00 Weight 1.000E+00 Projection -2.766E-03 :INFO : Singular value 6.252E+00 Weight 1.000E+00 Projection -9.509E-04 :INFO : Singular value 2.906E-02 Weight 9.990E-01 Projection 8.745E-05 :INFO : Singular value 8.550E-03 Weight 9.890E-01 Projection -3.389E-03 :INFO : Singular value 4.029E-05 Weight 1.991E-03 Projection 5.840E-06 :INFO : Singular value 2.370E-05 Weight 6.897E-04 Projection 6.162E-06 :INFO : Singular value 2.779E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.107E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.715E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.483E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.752E-11 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.99/11 = 36.28 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.57E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 44.24 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 6.113E-05 |PRATT|= 3.253E-03 ANGLE= 84.3 DEGREES :DIRQ : |MSR1|= 3.724E-05 |PRATT|= 8.158E-03 ANGLE= 162.3 DEGREES :DIRT : |MSR1|= 7.158E-05 |PRATT|= 8.783E-03 ANGLE= 115.4 DEGREES :MIX : MSE1 REGULARIZATION: 9.02E-04 GREED: 0.1941 Newton 1.00 0.008 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017764 :CTO001: CHARGE SPHERE 1 UP = 13.612404 DN = 11.369832 TOT = 24.982236 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 2.10673865E-02 -1.184E-07 3.106E-06 :PUP002: 0 -1 -1 1.81365537E-04 -1.809E-08 1.941E-06 :PUP003: 1 0 -1 1.81403173E-04 -1.785E-08 2.252E-06 :PUP004: 1 -1 0 1.79356976E-04 -1.881E-08 2.773E-06 :PUP005: 0 0 -2 -1.87416628E-03 1.200E-08 -6.860E-07 :PUP006: 0 -2 0 -1.87489335E-03 1.140E-08 -4.142E-07 :PUP007: 2 0 0 -1.87484444E-03 1.109E-08 7.624E-08 :PUP008: 1 -1 -2 -3.46196906E-03 2.831E-08 -1.361E-06 :PUP009: 1 -2 -1 -3.46257002E-03 2.794E-08 -1.181E-06 :PUP010: 2 -1 -1 -3.46254202E-03 2.814E-08 -1.154E-06 :PUP011: 0 -2 -2 -3.56162758E-04 4.760E-09 -6.437E-07 :PUP012: 2 0 -2 -3.56212716E-04 4.639E-09 -7.395E-07 :PDN001: 0 0 0 1.98502713E-02 -9.526E-08 -6.031E-06 :PDN002: 0 -1 -1 -1.67851911E-03 4.129E-09 7.548E-08 :PDN003: 1 0 -1 -1.67829607E-03 1.861E-09 1.846E-06 :PDN004: 1 -1 0 -1.67834862E-03 9.758E-10 2.167E-06 :PDN005: 0 0 -2 -1.64305826E-03 -2.315E-09 2.543E-06 :PDN006: 0 -2 0 -1.64291056E-03 8.053E-10 2.424E-06 :PDN007: 2 0 0 -1.64288366E-03 -4.675E-09 3.269E-06 :PDN008: 1 -1 -2 -1.50950490E-03 1.837E-08 -1.963E-06 :PDN009: 1 -2 -1 -1.50985611E-03 1.788E-08 -1.843E-06 :PDN010: 2 -1 -1 -1.50982107E-03 1.677E-08 -1.379E-06 :PDN011: 0 -2 -2 -7.15426466E-05 2.538E-09 -5.117E-07 :PDN012: 2 0 -2 -7.15210901E-05 5.724E-09 -7.378E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693026 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|| 1.00 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 = -0.00298 *10**21 V / m**2 V20 TOT/SRF= -0.00258 -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 0.00149 0.00000 0.00000 0.00149 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 0.00000 0.00000 0.00000 -0.00298 0.00000 0.00000 -0.00298 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 0.2711933E-03 :DEN : DENSITY INTEGRAL = -1069.42381610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889576 -3.3885063 -3.3885021 -0.0716201 0.3746927 :EIG00006: 0.3746953 0.3786748 0.4693939 0.4693990 2.2955895 :EIG00011: 2.2955903 2.3128511 2.7812034 2.7812051 2.8220121 :EIG00016: 2.9712210 2.9712226 3.3893558 3.3893563 3.4123067 :EIG00021: 4.1923987 5.1679565 5.1679566 5.1797675 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 131 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: -3.2081856 -3.2076886 -3.2076809 -0.0437722 0.5143921 :EIG00006: 0.5143960 0.5188635 0.6454695 0.6454816 2.3072888 :EIG00011: 2.3072917 2.3228837 2.8192050 2.8192130 2.8881223 :EIG00016: 3.0178764 3.0178837 3.4286090 3.4286096 3.4527245 :EIG00021: 4.2308668 5.2221073 5.2221079 5.2351978 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390349 -3.4064714 -3.3508790 -3.2278447 -3.1956709 -3.1704699 -0.0716195 -0.0437717 0.3730235 0.3752524 0.3792659 0.4687171 0.4694329 0.5135042 0.5152967 0.5196928 0.6455631 0.6456760 ******************************************************** :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 -3.192734 -3.170300 1.00000000 :BAN00007: 7 -0.074925 0.309356 1.00000000 :BAN00008: 8 -0.047100 0.337365 1.00000000 :BAN00009: 9 0.298439 0.385136 1.00000000 :BAN00010: 10 0.308458 0.437258 1.00000000 :BAN00011: 11 0.377657 0.543701 0.99983457 :BAN00012: 12 0.415250 0.546709 0.99915625 :BAN00013: 13 0.459283 0.566713 0.95293948 :BAN00014: 14 0.471458 0.703043 0.80495474 :BAN00015: 15 0.478418 0.706426 0.23107417 :BAN00016: 16 0.517793 0.724351 0.01204521 :BAN00017: 17 0.566328 1.219391 0.00000000 :BAN00018: 18 0.641570 1.233213 0.00000000 :BAN00019: 19 1.058515 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.)= 0.5407894732 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000373 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106972 :SUM : SUM OF EIGENVALUES = -8.302557889 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192734 -3.170300 1.00000000 :BAN00007: 7 -0.074925 0.309356 1.00000000 :BAN00008: 8 -0.047100 0.337365 1.00000000 :BAN00009: 9 0.298439 0.385136 1.00000000 :BAN00010: 10 0.308458 0.437258 1.00000000 :BAN00011: 11 0.377657 0.543701 0.99983457 :BAN00012: 12 0.415250 0.546709 0.99915625 :BAN00013: 13 0.459283 0.566713 0.95293948 :BAN00014: 14 0.471458 0.703043 0.80495474 :BAN00015: 15 0.478418 0.706426 0.23107417 :BAN00016: 16 0.517793 0.724351 0.01204521 :BAN00017: 17 0.566328 1.219391 0.00000000 :BAN00018: 18 0.641570 1.233213 0.00000000 :BAN00019: 19 1.058515 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.)= 0.5407894732 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017271 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893031 :SUM : SUM OF EIGENVALUES = -8.511779136 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067953765 Ry :2S 001: 2S -59.055532064 Ry :2PP001: 2P* -50.845634707 Ry :2P 001: 2P -49.931419315 Ry :3S 001: 3S -5.867706901 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067583503 Ry :2S 001: 2S -58.963705860 Ry :2PP001: 2P* -50.776051927 Ry :2P 001: 2P -49.859993204 Ry :3S 001: 3S -5.681783260 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 7.211118 0.000000 15215.134718 15222.345836 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.342 0.000 -256.009 -302.351 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523445 TOT = 1.016346 :NTO001: CHARGE SPHERE 1 UP = 13.613463 DN = 11.368919 TOT = 24.982382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493494 DN = 0.524270 TOT = 1.017764 :OTO001: CHARGE SPHERE 1 UP = 13.612404 DN = 11.369832 TOT = 24.982236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0012039 DN = 0.0008166 TOT = 0.0020205 :DIS : CHARGE DISTANCE ( 0.001204 for atom 1 spin 1) 0.004041 ****************************************************** * 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 1.494E-04 , 2.817E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.044E-01 , 9.125E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 3.00E-01 7.30E-01 2.65E-01 2.74E+00 1.15E+00 4.16E-01 3.23E-04 8.00E-01 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 8.15E-03 7.16E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.5253E+00 0.4656E+00 0.1259E+01 0.5660E+00 :INFO : Number of Memory Steps 12 Skipping 7 :INFO : SLambda= 2.1479275 Max 2.1479275 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.850728E+00 0.000000E+00 3.100312E+00 9.676027E+00 1.202056E+01 0.000000E+00 2 5.338413E-01 0.000000E+00 2.049804E-01 2.238348E+00 4.854573E+00 0.000000E+00 3 3.866115E-03 0.000000E+00 5.249469E-03 8.319023E-02 2.427182E-01 0.000000E+00 4 -2.099812E-03 0.000000E+00 3.245691E-04 2.175448E-03 6.748093E-03 0.000000E+00 5 -1.753628E-04 0.000000E+00 1.229692E-05 2.433080E-04 6.840649E-04 0.000000E+00 6 1.036311E-05 0.000000E+00 3.606446E-06 1.294941E-05 2.944971E-05 0.000000E+00 7 8.339847E-07 0.000000E+00 7.437899E-07 2.236145E-06 4.041200E-06 0.000000E+00 8 -2.904966E-07 0.000000E+00 1.970742E-07 6.297761E-07 1.910515E-06 0.000000E+00 9 1.250383E-08 0.000000E+00 1.036922E-08 1.395342E-08 2.925043E-08 0.000000E+00 10 -3.629066E-11 3.597311E-10 2.521203E-10 1.892262E-09 5.136767E-09 0.000000E+00 11 -3.629066E-11 -3.597311E-10 3.754927E-11 4.170550E-10 3.126715E-10 0.000000E+00 12 2.175328E-12 0.000000E+00 4.538993E-13 6.489515E-12 4.860417E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.416E+01 Weight 1.000E+00 Projection -2.689E-03 :INFO : Singular value 5.081E+00 Weight 1.000E+00 Projection -9.969E-04 :INFO : Singular value 1.972E-01 Weight 1.000E+00 Projection -8.061E-04 :INFO : Singular value 6.748E-03 Weight 9.799E-01 Projection -3.323E-03 :INFO : Singular value 6.843E-04 Weight 3.334E-01 Projection 8.253E-04 :INFO : Singular value 2.999E-05 Weight 9.597E-04 Projection 4.861E-08 :INFO : Singular value 4.025E-06 Weight 1.730E-05 Projection 1.316E-07 :INFO : Singular value 1.890E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.915E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.175E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.629E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.151E-11 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.31/12 = 35.95 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.49E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 48.57 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.148E-05 |PRATT|= 3.566E-03 ANGLE= 79.6 DEGREES :DIRQ : |MSR1|= 2.446E-06 |PRATT|= 8.183E-03 ANGLE= 129.3 DEGREES :DIRT : |MSR1|= 1.173E-05 |PRATT|= 8.926E-03 ANGLE= 92.9 DEGREES :MIX : MSE1 REGULARIZATION: 9.68E-04 GREED: 0.1909 Newton 1.00 0.001 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493494 DN = 0.524269 TOT = 1.017763 :CTO001: CHARGE SPHERE 1 UP = 13.612405 DN = 11.369832 TOT = 24.982237 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 2.10673672E-02 -1.929E-08 3.226E-06 :PUP002: 0 -1 -1 1.81363856E-04 -1.681E-09 1.957E-06 :PUP003: 1 0 -1 1.81401435E-04 -1.739E-09 2.269E-06 :PUP004: 1 -1 0 1.79355274E-04 -1.702E-09 2.791E-06 :PUP005: 0 0 -2 -1.87416446E-03 1.822E-09 -6.967E-07 :PUP006: 0 -2 0 -1.87489152E-03 1.835E-09 -4.244E-07 :PUP007: 2 0 0 -1.87484278E-03 1.658E-09 6.711E-08 :PUP008: 1 -1 -2 -3.46196493E-03 4.128E-09 -1.387E-06 :PUP009: 1 -2 -1 -3.46256589E-03 4.133E-09 -1.207E-06 :PUP010: 2 -1 -1 -3.46253798E-03 4.039E-09 -1.180E-06 :PUP011: 0 -2 -2 -3.56162480E-04 2.781E-10 -6.478E-07 :PUP012: 2 0 -2 -3.56212203E-04 5.128E-10 -7.439E-07 :PDN001: 0 0 0 1.98502536E-02 -1.769E-08 -5.935E-06 :PDN002: 0 -1 -1 -1.67851870E-03 4.112E-10 7.462E-08 :PDN003: 1 0 -1 -1.67829589E-03 1.822E-10 1.848E-06 :PDN004: 1 -1 0 -1.67834837E-03 2.468E-10 2.171E-06 :PDN005: 0 0 -2 -1.64305722E-03 1.044E-09 2.543E-06 :PDN006: 0 -2 0 -1.64290968E-03 8.847E-10 2.421E-06 :PDN007: 2 0 0 -1.64288260E-03 1.059E-09 3.273E-06 :PDN008: 1 -1 -2 -1.50950257E-03 2.328E-09 -1.981E-06 :PDN009: 1 -2 -1 -1.50985376E-03 2.353E-09 -1.861E-06 :PDN010: 2 -1 -1 -1.50981872E-03 2.357E-09 -1.396E-06 :PDN011: 0 -2 -2 -7.15422246E-05 4.219E-10 -5.138E-07 :PDN012: 2 0 -2 -7.15207814E-05 3.087E-10 -7.431E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693015 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|| 1.00 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 = -0.00299 *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 0.00149 0.00000 0.00000 0.00149 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 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 0.3491718E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711935E-03 :DEN : DENSITY INTEGRAL = -1069.42380189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889580 -3.3885067 -3.3885025 -0.0716205 0.3746923 :EIG00006: 0.3746949 0.3786745 0.4693935 0.4693986 2.2955891 :EIG00011: 2.2955899 2.3128507 2.7812030 2.7812047 2.8220117 :EIG00016: 2.9712206 2.9712222 3.3893554 3.3893558 3.4123063 :EIG00021: 4.1923984 5.1679562 5.1679563 5.1797673 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081860 -3.2076890 -3.2076813 -0.0437727 0.5143917 :EIG00006: 0.5143955 0.5188631 0.6454691 0.6454812 2.3072884 :EIG00011: 2.3072913 2.3228833 2.8192046 2.8192126 2.8881219 :EIG00016: 3.0178760 3.0178833 3.4286086 3.4286092 3.4527241 :EIG00021: 4.2308665 5.2221071 5.2221077 5.2351976 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390353 -3.4064718 -3.3508794 -3.2278452 -3.1956713 -3.1704703 -0.0716199 -0.0437721 0.3730231 0.3752521 0.3792656 0.4687167 0.4694325 0.5135038 0.5152963 0.5196924 0.6455627 0.6456756 ******************************************************** :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 -3.192734 -3.170300 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047100 0.337365 1.00000000 :BAN00009: 9 0.298438 0.385136 1.00000000 :BAN00010: 10 0.308457 0.437258 1.00000000 :BAN00011: 11 0.377656 0.543700 0.99983457 :BAN00012: 12 0.415249 0.546708 0.99915625 :BAN00013: 13 0.459283 0.566713 0.95293943 :BAN00014: 14 0.471458 0.703043 0.80495471 :BAN00015: 15 0.478418 0.706426 0.23107415 :BAN00016: 16 0.517793 0.724350 0.01204522 :BAN00017: 17 0.566328 1.219391 0.00000000 :BAN00018: 18 0.641570 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 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: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407890713 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000374 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106972 :SUM : SUM OF EIGENVALUES = -8.302561179 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192734 -3.170300 1.00000000 :BAN00007: 7 -0.074925 0.309355 1.00000000 :BAN00008: 8 -0.047100 0.337365 1.00000000 :BAN00009: 9 0.298438 0.385136 1.00000000 :BAN00010: 10 0.308457 0.437258 1.00000000 :BAN00011: 11 0.377656 0.543700 0.99983457 :BAN00012: 12 0.415249 0.546708 0.99915625 :BAN00013: 13 0.459283 0.566713 0.95293943 :BAN00014: 14 0.471458 0.703043 0.80495471 :BAN00015: 15 0.478418 0.706426 0.23107415 :BAN00016: 16 0.517793 0.724350 0.01204522 :BAN00017: 17 0.566328 1.219391 0.00000000 :BAN00018: 18 0.641570 1.233212 0.00000000 :BAN00019: 19 1.058514 1.498960 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: -0.12493 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5407890713 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017274 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893031 :SUM : SUM OF EIGENVALUES = -8.511781600 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954663 Ry :2S 001: 2S -59.055532767 Ry :2PP001: 2P* -50.845635441 Ry :2P 001: 2P -49.931420046 Ry :3S 001: 3S -5.867707303 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584401 Ry :2S 001: 2S -58.963706585 Ry :2PP001: 2P* -50.776052677 Ry :2P 001: 2P -49.859993952 Ry :3S 001: 3S -5.681783696 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 7.211119 0.000000 15215.134725 15222.345843 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.342 0.000 -256.009 -302.351 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523445 TOT = 1.016346 :NTO001: CHARGE SPHERE 1 UP = 13.613463 DN = 11.368919 TOT = 24.982382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493494 DN = 0.524269 TOT = 1.017763 :OTO001: CHARGE SPHERE 1 UP = 13.612405 DN = 11.369832 TOT = 24.982237 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0012042 DN = 0.0008166 TOT = 0.0020208 :DIS : CHARGE DISTANCE ( 0.001204 for atom 1 spin 1) 0.004042 ****************************************************** * 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 1.493E-04 , 2.815E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.045E-01 , 9.126E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 9 3.00E-01 7.74E-01 3.14E-01 2.73E+00 1.20E+00 1.01E-01 5.71E-05 7.93E-01 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 1.00E+00 3.82E-01 1.49E-01 2.15E+00 8.15E-03 7.16E-05 6.18E-01 21 1.91E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.31E-03 1.17E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.6486E+00 0.5597E+00 0.1581E+01 0.7285E+00 :INFO : Number of Memory Steps 12 Skipping 8 :INFO : SLambda= 1.6001879 Max 1.7866369 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 2.582575E+00 0.000000E+00 4.671151E+00 8.802198E+00 1.093029E+01 0.000000E+00 2 7.973900E-01 0.000000E+00 3.691577E-01 3.068849E+00 6.206105E+00 0.000000E+00 3 1.536650E-02 0.000000E+00 6.603053E-03 1.248865E-01 2.767373E-01 0.000000E+00 4 -5.611398E-03 0.000000E+00 8.995953E-04 3.700766E-03 1.029306E-02 0.000000E+00 5 2.279401E-05 0.000000E+00 2.355552E-05 3.306437E-04 7.184265E-04 0.000000E+00 6 -1.905492E-05 0.000000E+00 2.330870E-06 3.086491E-05 4.691743E-05 0.000000E+00 7 -1.385642E-06 0.000000E+00 5.114119E-07 3.153847E-06 5.009985E-06 0.000000E+00 8 5.749536E-07 0.000000E+00 2.227148E-07 5.631062E-07 1.535119E-06 0.000000E+00 9 1.013736E-08 0.000000E+00 9.647607E-09 7.731422E-08 1.653260E-07 0.000000E+00 10 2.431449E-09 0.000000E+00 7.859931E-10 2.440343E-09 6.047233E-09 0.000000E+00 11 -7.057195E-11 0.000000E+00 1.657231E-10 1.201754E-10 1.325765E-10 9.999999E-11 12 5.063073E-11 0.000000E+00 5.975024E-12 7.444286E-11 1.325765E-10 -9.999999E-11 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.254E+01 Weight 1.000E+00 Projection -2.705E-03 :INFO : Singular value 6.434E+00 Weight 1.000E+00 Projection -1.352E-03 :INFO : Singular value 2.340E-01 Weight 1.000E+00 Projection -9.724E-04 :INFO : Singular value 1.026E-02 Weight 9.927E-01 Projection -2.039E-03 :INFO : Singular value 7.190E-04 Weight 4.002E-01 Projection -1.597E-03 :INFO : Singular value 4.787E-05 Weight 2.949E-03 Projection 3.918E-06 :INFO : Singular value 5.024E-06 Weight 3.257E-05 Projection 2.974E-07 :INFO : Singular value 1.558E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.591E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.076E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.963E-10 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.395E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.40/12 = 36.63 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 7.75E-02 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 50.90 RED 1.00 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 3.418E-05 |PRATT|= 3.735E-03 ANGLE= 149.0 DEGREES :DIRQ : |MSR1|= 8.605E-05 |PRATT|= 8.184E-03 ANGLE= 169.9 DEGREES :DIRT : |MSR1|= 9.259E-05 |PRATT|= 8.996E-03 ANGLE= 164.5 DEGREES :MIX : MSE1 REGULARIZATION: 8.80E-04 GREED: 0.1894 Newton 1.00 0.010 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017765 :CTO001: CHARGE SPHERE 1 UP = 13.612391 DN = 11.369843 TOT = 24.982235 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 2.10673745E-02 7.236E-09 3.248E-06 :PUP002: 0 -1 -1 1.81346275E-04 -1.758E-08 1.959E-06 :PUP003: 1 0 -1 1.81382741E-04 -1.869E-08 2.271E-06 :PUP004: 1 -1 0 1.79333113E-04 -2.216E-08 2.793E-06 :PUP005: 0 0 -2 -1.87416077E-03 3.689E-09 -6.986E-07 :PUP006: 0 -2 0 -1.87489002E-03 1.496E-09 -4.262E-07 :PUP007: 2 0 0 -1.87484397E-03 -1.193E-09 6.548E-08 :PUP008: 1 -1 -2 -3.46195798E-03 6.948E-09 -1.392E-06 :PUP009: 1 -2 -1 -3.46256023E-03 5.659E-09 -1.212E-06 :PUP010: 2 -1 -1 -3.46253232E-03 5.667E-09 -1.184E-06 :PUP011: 0 -2 -2 -3.56157589E-04 4.891E-09 -6.481E-07 :PUP012: 2 0 -2 -3.56206318E-04 5.886E-09 -7.444E-07 :PDN001: 0 0 0 1.98503157E-02 6.205E-08 -5.916E-06 :PDN002: 0 -1 -1 -1.67851462E-03 4.081E-09 7.430E-08 :PDN003: 1 0 -1 -1.67829687E-03 -9.795E-10 1.848E-06 :PDN004: 1 -1 0 -1.67835230E-03 -3.935E-09 2.171E-06 :PDN005: 0 0 -2 -1.64308579E-03 -2.858E-08 2.542E-06 :PDN006: 0 -2 0 -1.64293202E-03 -2.235E-08 2.420E-06 :PDN007: 2 0 0 -1.64291578E-03 -3.318E-08 3.272E-06 :PDN008: 1 -1 -2 -1.50949132E-03 1.125E-08 -1.984E-06 :PDN009: 1 -2 -1 -1.50984395E-03 9.807E-09 -1.863E-06 :PDN010: 2 -1 -1 -1.50981193E-03 6.783E-09 -1.398E-06 :PDN011: 0 -2 -2 -7.15390862E-05 3.138E-09 -5.142E-07 :PDN012: 2 0 -2 -7.15121948E-05 8.587E-09 -7.435E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693020 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|| 1.00 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 = -0.00308 *10**21 V / m**2 V20 TOT/SRF= -0.00266 -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 0.00154 0.00000 0.00000 0.00154 0.00000 0.00000 0.00000 0.00154 0.00000 0.00000 0.00154 0.00000 0.00000 0.00000 -0.00308 0.00000 0.00000 -0.00308 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 0.3491746E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2712016E-03 :DEN : DENSITY INTEGRAL = -1069.42381712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 126 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: -3.3889569 -3.3885059 -3.3885012 -0.0716195 0.3746934 :EIG00006: 0.3746964 0.3786757 0.4693940 0.4693995 2.2955901 :EIG00011: 2.2955910 2.3128517 2.7812039 2.7812057 2.8220128 :EIG00016: 2.9712215 2.9712233 3.3893565 3.3893570 3.4123074 :EIG00021: 4.1923995 5.1679574 5.1679575 5.1797685 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 130 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: -3.2081868 -3.2076899 -3.2076819 -0.0437722 0.5143909 :EIG00006: 0.5143949 0.5188623 0.6454688 0.6454811 2.3072890 :EIG00011: 2.3072919 2.3228838 2.8192051 2.8192132 2.8881222 :EIG00016: 3.0178764 3.0178838 3.4286088 3.4286094 3.4527243 :EIG00021: 4.2308669 5.2221074 5.2221080 5.2351979 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390345 -3.4064706 -3.3508785 -3.2278458 -3.1956718 -3.1704712 -0.0716189 -0.0437716 0.3730245 0.3752532 0.3792669 0.4687176 0.4694330 0.5135031 0.5152955 0.5196917 0.6455626 0.6456753 ******************************************************** :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 -3.192735 -3.170301 1.00000000 :BAN00007: 7 -0.074924 0.309357 1.00000000 :BAN00008: 8 -0.047100 0.337366 1.00000000 :BAN00009: 9 0.298439 0.385137 1.00000000 :BAN00010: 10 0.308458 0.437257 1.00000000 :BAN00011: 11 0.377658 0.543702 0.99983452 :BAN00012: 12 0.415250 0.546709 0.99915614 :BAN00013: 13 0.459283 0.566714 0.95293822 :BAN00014: 14 0.471458 0.703042 0.80495515 :BAN00015: 15 0.478417 0.706425 0.23107368 :BAN00016: 16 0.517792 0.724349 0.01204656 :BAN00017: 17 0.566327 1.219392 0.00000000 :BAN00018: 18 0.641570 1.233213 0.00000000 :BAN00019: 19 1.058515 1.498961 0.00000000 :BAN00020: 20 1.112657 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.)= 0.5407898927 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000327 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106969 :SUM : SUM OF EIGENVALUES = -8.302555079 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192735 -3.170301 1.00000000 :BAN00007: 7 -0.074924 0.309357 1.00000000 :BAN00008: 8 -0.047100 0.337366 1.00000000 :BAN00009: 9 0.298439 0.385137 1.00000000 :BAN00010: 10 0.308458 0.437257 1.00000000 :BAN00011: 11 0.377658 0.543702 0.99983452 :BAN00012: 12 0.415250 0.546709 0.99915614 :BAN00013: 13 0.459283 0.566714 0.95293822 :BAN00014: 14 0.471458 0.703042 0.80495515 :BAN00015: 15 0.478417 0.706425 0.23107368 :BAN00016: 16 0.517792 0.724349 0.01204656 :BAN00017: 17 0.566327 1.219392 0.00000000 :BAN00018: 18 0.641570 1.233213 0.00000000 :BAN00019: 19 1.058515 1.498961 0.00000000 :BAN00020: 20 1.112657 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.)= 0.5407898927 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017306 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893035 :SUM : SUM OF EIGENVALUES = -8.511782010 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39537 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067952935 Ry :2S 001: 2S -59.055531693 Ry :2PP001: 2P* -50.845634330 Ry :2P 001: 2P -49.931418938 Ry :3S 001: 3S -5.867706227 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067582691 Ry :2S 001: 2S -58.963706414 Ry :2PP001: 2P* -50.776052255 Ry :2P 001: 2P -49.859993551 Ry :3S 001: 3S -5.681784503 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 7.211118 0.000000 15215.134707 15222.345825 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.341 0.000 -256.006 -302.348 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492901 DN = 0.523445 TOT = 1.016346 :NTO001: CHARGE SPHERE 1 UP = 13.613458 DN = 11.368924 TOT = 24.982383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493495 DN = 0.524271 TOT = 1.017765 :OTO001: CHARGE SPHERE 1 UP = 13.612391 DN = 11.369843 TOT = 24.982235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0012128 DN = 0.0008242 TOT = 0.0020370 :DIS : CHARGE DISTANCE ( 0.001213 for atom 1 spin 1) 0.004074 ****************************************************** * 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 1.505E-04 , 2.836E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.059E-01 , 9.193E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 10 3.00E-01 8.52E-01 3.67E-01 2.66E+00 1.20E+00 1.55E-01 6.86E-05 6.77E-01 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 1.00E+00 3.82E-01 1.49E-01 2.15E+00 8.15E-03 7.16E-05 6.18E-01 21 1.91E-01 1.00E+00 3.82E-01 7.75E-02 1.60E+00 1.31E-03 1.17E-05 6.18E-01 22 1.89E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 1.03E-02 9.26E-05 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8554E+00 0.8093E+00 0.4399E+01 0.8597E+00 :INFO : Number of Memory Steps 12 Skipping 9 :INFO : SLambda= 1.2084951 Max 1.2084951 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.863859E+00 0.000000E+00 8.247327E+00 1.115962E+01 1.819289E+01 0.000000E+00 2 5.383659E-01 0.000000E+00 5.301819E-01 7.760534E-01 1.447622E+00 0.000000E+00 3 4.693169E-03 2.036656E-03 2.044022E-03 5.843854E-02 1.007543E-01 0.000000E+00 4 4.693169E-03 -2.036656E-03 1.843214E-03 5.331283E-03 6.095998E-03 0.000000E+00 5 1.428375E-04 0.000000E+00 3.795448E-05 5.035395E-04 1.163135E-03 0.000000E+00 6 7.702861E-06 0.000000E+00 1.753829E-06 4.792957E-05 5.318454E-05 0.000000E+00 7 -6.746271E-07 0.000000E+00 5.875419E-07 2.618131E-06 4.614571E-06 0.000000E+00 8 1.013429E-07 0.000000E+00 1.137118E-07 2.389090E-07 7.229398E-07 0.000000E+00 9 -2.393569E-08 0.000000E+00 1.072838E-08 8.445756E-08 3.347722E-07 0.000000E+00 10 9.418629E-10 0.000000E+00 5.616857E-10 3.468129E-09 6.746483E-09 0.000000E+00 11 -2.305143E-10 7.692448E-10 3.755508E-10 1.580813E-09 3.256546E-09 0.000000E+00 12 -2.305143E-10 -7.692448E-10 1.282222E-10 6.779581E-11 1.044366E-10 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 2.020E+01 Weight 1.000E+00 Projection -2.696E-03 :INFO : Singular value 1.504E+00 Weight 1.000E+00 Projection -4.468E-04 :INFO : Singular value 9.159E-02 Weight 9.999E-01 Projection -1.889E-03 :INFO : Singular value 6.051E-03 Weight 9.671E-01 Projection -6.777E-04 :INFO : Singular value 1.126E-03 Weight 5.044E-01 Projection -1.114E-03 :INFO : Singular value 5.573E-05 Weight 2.488E-03 Projection -1.453E-05 :INFO : Singular value 4.619E-06 Weight 1.713E-05 Projection -1.618E-07 :INFO : Singular value 7.929E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.900E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.771E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.250E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.039E-10 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.47/12 = 37.28 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 6.43E-02 Charge 3.50E-02 (e) :DTRUS: Lambda 6.382E-03 Increment 4.547E-13 Iterations 97 DMIX 0.1878 :INFOA: Angle SubSpace to MSR1 0.19 :DIRM : MEMORY 12/8 RESCALE 51.48 RED 1.01 PRED 0.38 NEXT 0.01 BETA 0.62 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 2.578E-04 |PRATT|= 3.806E-03 ANGLE= 37.8 DEGREES :DIRQ : |MSR1|= 5.240E-04 |PRATT|= 8.243E-03 ANGLE= 9.8 DEGREES :DIRT : |MSR1|= 5.840E-04 |PRATT|= 9.079E-03 ANGLE= 18.4 DEGREES :MIX : MSE1 REGULARIZATION: 1.12E-03 GREED: 0.1879 LMStep 0.97 0.064 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493489 DN = 0.524259 TOT = 1.017749 :CTO001: CHARGE SPHERE 1 UP = 13.612473 DN = 11.369778 TOT = 24.982251 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24269 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21192 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10672580E-02 -1.165E-07 3.238E-06 :PUP002: 0 -1 -1 1.81444365E-04 9.809E-08 1.972E-06 :PUP003: 1 0 -1 1.81480915E-04 9.817E-08 2.287E-06 :PUP004: 1 -1 0 1.79453488E-04 1.204E-07 2.814E-06 :PUP005: 0 0 -2 -1.87417392E-03 -1.315E-08 -7.016E-07 :PUP006: 0 -2 0 -1.87488954E-03 4.844E-10 -4.272E-07 :PUP007: 2 0 0 -1.87483236E-03 1.161E-08 6.890E-08 :PUP008: 1 -1 -2 -3.46197878E-03 -2.079E-08 -1.397E-06 :PUP009: 1 -2 -1 -3.46257278E-03 -1.255E-08 -1.215E-06 :PUP010: 2 -1 -1 -3.46254904E-03 -1.673E-08 -1.187E-06 :PUP011: 0 -2 -2 -3.56191504E-04 -3.391E-08 -6.515E-07 :PUP012: 2 0 -2 -3.56238013E-04 -3.169E-08 -7.498E-07 :PDN001: 0 0 0 1.98498319E-02 -4.838E-07 -5.981E-06 :PDN002: 0 -1 -1 -1.67854321E-03 -2.859E-08 7.378E-08 :PDN003: 1 0 -1 -1.67827536E-03 2.151E-08 1.858E-06 :PDN004: 1 -1 0 -1.67831369E-03 3.861E-08 2.183E-06 :PDN005: 0 0 -2 -1.64290840E-03 1.774E-07 2.563E-06 :PDN006: 0 -2 0 -1.64277604E-03 1.560E-07 2.435E-06 :PDN007: 2 0 0 -1.64270753E-03 2.083E-07 3.299E-06 :PDN008: 1 -1 -2 -1.50955228E-03 -6.096E-08 -1.994E-06 :PDN009: 1 -2 -1 -1.50989713E-03 -5.318E-08 -1.873E-06 :PDN010: 2 -1 -1 -1.50984545E-03 -3.352E-08 -1.404E-06 :PDN011: 0 -2 -2 -7.15611683E-05 -2.208E-08 -5.153E-07 :PDN012: 2 0 -2 -7.15567110E-05 -4.452E-08 -7.508E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693024 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|| 1.00 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 = -0.00259 *10**21 V / m**2 V20 TOT/SRF= -0.00224 -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 0.00129 0.00000 0.00000 0.00129 0.00000 0.00000 0.00000 0.00129 0.00000 0.00000 0.00129 0.00000 0.00000 0.00000 -0.00259 0.00000 0.00000 -0.00259 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 0.3491557E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711512E-03 :DEN : DENSITY INTEGRAL = -1069.42374368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERX:v0,v0c,v0x -0.98927 -0.22261 -0.76667 v5,v5c,v5x -0.98927 -0.22261 -0.76667 :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: -3.3889624 -3.3885103 -3.3885078 -0.0716274 0.3746868 :EIG00006: 0.3746882 0.3786683 0.4693917 0.4693945 2.2955822 :EIG00011: 2.2955829 2.3128437 2.7811969 2.7811977 2.8220050 :EIG00016: 2.9712145 2.9712152 3.3893483 3.3893486 3.4122992 :EIG00021: 4.1923913 5.1679487 5.1679488 5.1797597 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 126 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: -3.2081816 -3.2076842 -3.2076773 -0.0437764 0.5143958 :EIG00006: 0.5143993 0.5188670 0.6454709 0.6454817 2.3072842 :EIG00011: 2.3072870 2.3228789 2.8192006 2.8192082 2.8881193 :EIG00016: 3.0178727 3.0178796 3.4286067 3.4286073 3.4527221 :EIG00021: 4.2308633 5.2221041 5.2221047 5.2351946 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390385 -3.4064770 -3.3508830 -3.2278414 -3.1956680 -3.1704655 -0.0716268 -0.0437758 0.3730167 0.3752466 0.3792592 0.4687128 0.4694307 0.5135075 0.5153003 0.5196962 0.6455635 0.6456771 ******************************************************** :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 -3.192730 -3.170296 1.00000000 :BAN00007: 7 -0.074932 0.309349 1.00000000 :BAN00008: 8 -0.047104 0.337359 1.00000000 :BAN00009: 9 0.298432 0.385131 1.00000000 :BAN00010: 10 0.308451 0.437260 1.00000000 :BAN00011: 11 0.377649 0.543694 0.99983476 :BAN00012: 12 0.415245 0.546704 0.99915666 :BAN00013: 13 0.459285 0.566707 0.95294352 :BAN00014: 14 0.471454 0.703048 0.80495072 :BAN00015: 15 0.478419 0.706431 0.23107589 :BAN00016: 16 0.517797 0.724355 0.01203846 :BAN00017: 17 0.566328 1.219384 0.00000000 :BAN00018: 18 0.641571 1.233206 0.00000000 :BAN00019: 19 1.058509 1.498954 0.00000000 :BAN00020: 20 1.112657 1.499842 0.00000000 :BAN00021: 21 1.200802 1.499461 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.)= 0.5407849945 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000613 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106990 :SUM : SUM OF EIGENVALUES = -8.302591704 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. 2.72845 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192730 -3.170296 1.00000000 :BAN00007: 7 -0.074932 0.309349 1.00000000 :BAN00008: 8 -0.047104 0.337359 1.00000000 :BAN00009: 9 0.298432 0.385131 1.00000000 :BAN00010: 10 0.308451 0.437260 1.00000000 :BAN00011: 11 0.377649 0.543694 0.99983476 :BAN00012: 12 0.415245 0.546704 0.99915666 :BAN00013: 13 0.459285 0.566707 0.95294352 :BAN00014: 14 0.471454 0.703048 0.80495072 :BAN00015: 15 0.478419 0.706431 0.23107589 :BAN00016: 16 0.517797 0.724355 0.01203846 :BAN00017: 17 0.566328 1.219384 0.00000000 :BAN00018: 18 0.641571 1.233206 0.00000000 :BAN00019: 19 1.058509 1.498954 0.00000000 :BAN00020: 20 1.112657 1.499842 0.00000000 :BAN00021: 21 1.200802 1.499461 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.)= 0.5407849945 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017168 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893010 :SUM : SUM OF EIGENVALUES = -8.511778696 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39540 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067962511 Ry :2S 001: 2S -59.055536606 Ry :2PP001: 2P* -50.845639555 Ry :2P 001: 2P -49.931424136 Ry :3S 001: 3S -5.867711651 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067592150 Ry :2S 001: 2S -58.963706064 Ry :2PP001: 2P* -50.776053461 Ry :2P 001: 2P -49.859994626 Ry :3S 001: 3S -5.681778940 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 7.211133 0.000000 15215.134798 15222.345932 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.345 0.000 -256.022 -302.367 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492902 DN = 0.523448 TOT = 1.016351 :NTO001: CHARGE SPHERE 1 UP = 13.613478 DN = 11.368895 TOT = 24.982373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493489 DN = 0.524259 TOT = 1.017749 :OTO001: CHARGE SPHERE 1 UP = 13.612473 DN = 11.369778 TOT = 24.982251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011490 DN = 0.0007848 TOT = 0.0019337 :DIS : CHARGE DISTANCE ( 0.001149 for atom 1 spin 1) 0.003867 ****************************************************** * 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 1.423E-04 , 2.681E-02 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.965E-01 , 8.772E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 11 2.92E-01 9.43E-01 3.83E-01 2.36E+00 9.79E-01 3.29E-01 1.24E-04 6.18E-01 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 1.00E+00 3.82E-01 1.49E-01 2.15E+00 8.15E-03 7.16E-05 6.18E-01 21 1.91E-01 1.00E+00 3.82E-01 7.75E-02 1.60E+00 1.31E-03 1.17E-05 6.18E-01 22 1.89E-01 1.01E+00 3.82E-01 6.43E-02 1.21E+00 1.03E-02 9.26E-05 6.18E-01 23 1.88E-01 -1.00E+00 6.12E-03 -1.00E+01 1.00E+00 6.43E-02 5.84E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.7766E+00 0.6473E+00 0.2438E+01 0.8245E+00 :INFO : Number of Memory Steps 12 Skipping 10 :INFO : SLambda= 1.2682313 Max 1.2682313 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.823179E+00 0.000000E+00 7.196229E+00 1.058546E+01 1.789070E+01 0.000000E+00 2 9.547266E-02 0.000000E+00 4.016258E-02 1.412216E+00 1.612339E+00 0.000000E+00 3 1.016627E-03 0.000000E+00 8.927153E-04 1.214805E-03 2.805170E-03 0.000000E+00 4 9.454288E-05 1.562678E-04 1.732026E-04 7.855979E-04 1.220726E-03 0.000000E+00 5 9.454288E-05 -1.562678E-04 8.107302E-06 3.044107E-04 6.692243E-04 0.000000E+00 6 1.049948E-05 0.000000E+00 3.164665E-06 2.004211E-05 2.664094E-05 0.000000E+00 7 3.679718E-07 0.000000E+00 2.047306E-07 1.160888E-06 2.088154E-06 0.000000E+00 8 -2.394614E-08 0.000000E+00 1.686702E-08 3.266054E-07 1.287491E-06 0.000000E+00 9 2.027287E-09 2.069522E-10 4.689085E-09 6.261807E-09 1.129806E-08 0.000000E+00 10 2.027287E-09 -2.069522E-10 1.166908E-09 3.040543E-09 6.966760E-09 0.000000E+00 11 -6.901945E-10 0.000000E+00 1.547541E-10 1.503187E-09 1.753599E-09 0.000000E+00 12 3.153336E-10 0.000000E+00 5.100832E-11 1.091411E-10 1.108456E-10 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.961E+01 Weight 1.000E+00 Projection -2.432E-03 :INFO : Singular value 1.507E+00 Weight 1.000E+00 Projection -2.410E-03 :INFO : Singular value 3.014E-03 Weight 8.902E-01 Projection 2.861E-04 :INFO : Singular value 1.198E-03 Weight 5.614E-01 Projection -1.412E-03 :INFO : Singular value 6.241E-04 Weight 2.579E-01 Projection -8.194E-04 :INFO : Singular value 2.809E-05 Weight 7.037E-04 Projection 2.684E-06 :INFO : Singular value 2.727E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 9.332E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.170E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.923E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.719E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.092E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.71/12 = 30.92 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.97E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 52.13 RED 0.95 PRED 0.01 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.161E-04 |PRATT|= 3.643E-03 ANGLE= 120.1 DEGREES :DIRQ : |MSR1|= 1.340E-04 |PRATT|= 7.867E-03 ANGLE= 167.7 DEGREES :DIRT : |MSR1|= 1.773E-04 |PRATT|= 8.669E-03 ANGLE= 143.9 DEGREES :MIX : MSE1 REGULARIZATION: 1.06E-03 GREED: 0.1917 Newton 1.00 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493492 DN = 0.524265 TOT = 1.017757 :CTO001: CHARGE SPHERE 1 UP = 13.612450 DN = 11.369793 TOT = 24.982243 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24266 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21188 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10673746E-02 1.167E-07 3.521E-06 :PUP002: 0 -1 -1 1.81428157E-04 -1.621E-08 1.889E-06 :PUP003: 1 0 -1 1.81462110E-04 -1.881E-08 2.186E-06 :PUP004: 1 -1 0 1.79429087E-04 -2.440E-08 2.688E-06 :PUP005: 0 0 -2 -1.87417709E-03 -3.170E-09 -7.018E-07 :PUP006: 0 -2 0 -1.87489629E-03 -6.753E-09 -4.405E-07 :PUP007: 2 0 0 -1.87484523E-03 -1.286E-08 3.433E-08 :PUP008: 1 -1 -2 -3.46199066E-03 -1.189E-08 -1.404E-06 :PUP009: 1 -2 -1 -3.46258680E-03 -1.402E-08 -1.230E-06 :PUP010: 2 -1 -1 -3.46256369E-03 -1.465E-08 -1.204E-06 :PUP011: 0 -2 -2 -3.56187491E-04 4.013E-09 -6.268E-07 :PUP012: 2 0 -2 -3.56230620E-04 7.393E-09 -7.215E-07 :PDN001: 0 0 0 1.98500406E-02 2.087E-07 -5.346E-06 :PDN002: 0 -1 -1 -1.67854121E-03 1.999E-09 5.715E-08 :PDN003: 1 0 -1 -1.67828281E-03 -7.448E-09 1.768E-06 :PDN004: 1 -1 0 -1.67832524E-03 -1.155E-08 2.075E-06 :PDN005: 0 0 -2 -1.64296062E-03 -5.222E-08 2.422E-06 :PDN006: 0 -2 0 -1.64282401E-03 -4.797E-08 2.316E-06 :PDN007: 2 0 0 -1.64276454E-03 -5.701E-08 3.120E-06 :PDN008: 1 -1 -2 -1.50954667E-03 5.613E-09 -1.945E-06 :PDN009: 1 -2 -1 -1.50989339E-03 3.735E-09 -1.830E-06 :PDN010: 2 -1 -1 -1.50984608E-03 -6.285E-10 -1.384E-06 :PDN011: 0 -2 -2 -7.15550785E-05 6.090E-09 -5.038E-07 :PDN012: 2 0 -2 -7.15476591E-05 9.052E-09 -7.149E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693254 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|| 1.00 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 = -0.00274 *10**21 V / m**2 V20 TOT/SRF= -0.00237 -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 0.00137 0.00000 0.00000 0.00137 0.00000 0.00000 0.00000 0.00137 0.00000 0.00000 0.00137 0.00000 0.00000 0.00000 -0.00274 0.00000 0.00000 -0.00274 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 0.3491609E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711640E-03 :DEN : DENSITY INTEGRAL = -1069.42379548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 122 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 -3.3885082 -3.3885052 -0.0716236 0.3746896 :EIG00006: 0.3746914 0.3786713 0.4693933 0.4693969 2.2955861 :EIG00011: 2.2955868 2.3128477 2.7812006 2.7812016 2.8220089 :EIG00016: 2.9712182 2.9712192 3.3893522 3.3893525 3.4123031 :EIG00021: 4.1923955 5.1679533 5.1679534 5.1797644 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 174 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: -3.2081820 -3.2076848 -3.2076775 -0.0437736 0.5143955 :EIG00006: 0.5143993 0.5188669 0.6454714 0.6454827 2.3072873 :EIG00011: 2.3072901 2.3228820 2.8192036 2.8192113 2.8881219 :EIG00016: 3.0178755 3.0178825 3.4286089 3.4286095 3.4527243 :EIG00021: 4.2308662 5.2221073 5.2221079 5.2351978 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390365 -3.4064744 -3.3508809 -3.2278417 -3.1956679 -3.1704661 -0.0716230 -0.0437730 0.3730197 0.3752494 0.3792623 0.4687151 0.4694323 0.5135075 0.5153001 0.5196962 0.6455644 0.6456777 ******************************************************** :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 -3.192730 -3.170296 1.00000000 :BAN00007: 7 -0.074928 0.309352 1.00000000 :BAN00008: 8 -0.047101 0.337362 1.00000000 :BAN00009: 9 0.298435 0.385133 1.00000000 :BAN00010: 10 0.308454 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543697 0.99983475 :BAN00012: 12 0.415248 0.546706 0.99915667 :BAN00013: 13 0.459285 0.566710 0.95294461 :BAN00014: 14 0.471457 0.703047 0.80495499 :BAN00015: 15 0.478420 0.706430 0.23107641 :BAN00016: 16 0.517797 0.724355 0.01204095 :BAN00017: 17 0.566329 1.219388 0.00000000 :BAN00018: 18 0.641572 1.233209 0.00000000 :BAN00019: 19 1.058512 1.498958 0.00000000 :BAN00020: 20 1.112659 1.499846 0.00000000 :BAN00021: 21 1.200806 1.499463 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.)= 0.5407878332 :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 3.1878 4.2001 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000542 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106991 :SUM : SUM OF EIGENVALUES = -8.302570005 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. 2.72845 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192730 -3.170296 1.00000000 :BAN00007: 7 -0.074928 0.309352 1.00000000 :BAN00008: 8 -0.047101 0.337362 1.00000000 :BAN00009: 9 0.298435 0.385133 1.00000000 :BAN00010: 10 0.308454 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543697 0.99983475 :BAN00012: 12 0.415248 0.546706 0.99915667 :BAN00013: 13 0.459285 0.566710 0.95294461 :BAN00014: 14 0.471457 0.703047 0.80495499 :BAN00015: 15 0.478420 0.706430 0.23107641 :BAN00016: 16 0.517797 0.724355 0.01204095 :BAN00017: 17 0.566329 1.219388 0.00000000 :BAN00018: 18 0.641572 1.233209 0.00000000 :BAN00019: 19 1.058512 1.498958 0.00000000 :BAN00020: 20 1.112659 1.499846 0.00000000 :BAN00021: 21 1.200806 1.499463 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.)= 0.5407878332 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017233 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893019 :SUM : SUM OF EIGENVALUES = -8.511772148 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39539 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067958136 Ry :2S 001: 2S -59.055533965 Ry :2PP001: 2P* -50.845636757 Ry :2P 001: 2P -49.931421352 Ry :3S 001: 3S -5.867709352 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067587804 Ry :2S 001: 2S -58.963704755 Ry :2PP001: 2P* -50.776051679 Ry :2P 001: 2P -49.859992885 Ry :3S 001: 3S -5.681779452 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 7.211127 0.000000 15215.134765 15222.345893 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.344 0.000 -256.018 -302.362 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492902 DN = 0.523447 TOT = 1.016349 :NTO001: CHARGE SPHERE 1 UP = 13.613480 DN = 11.368904 TOT = 24.982384 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493492 DN = 0.524265 TOT = 1.017757 :OTO001: CHARGE SPHERE 1 UP = 13.612450 DN = 11.369793 TOT = 24.982243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011744 DN = 0.0007924 TOT = 0.0019668 :DIS : CHARGE DISTANCE ( 0.001174 for atom 1 spin 1) 0.003934 ****************************************************** * 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 1.455E-04 , 2.743E-02 % :CHARG: CLM CHARGE /ATOM 89.67432 RMS 1.992E-01 , 8.890E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 12 3.00E-01 1.08E+00 3.86E-01 1.92E+00 1.20E+00 2.83E-01 9.74E-05 6.18E-01 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 1.00E+00 3.82E-01 1.49E-01 2.15E+00 8.15E-03 7.16E-05 6.18E-01 21 1.91E-01 1.00E+00 3.82E-01 7.75E-02 1.60E+00 1.31E-03 1.17E-05 6.18E-01 22 1.89E-01 1.01E+00 3.82E-01 6.43E-02 1.21E+00 1.03E-02 9.26E-05 6.18E-01 23 1.88E-01 9.53E-01 6.12E-03 1.97E-01 1.27E+00 6.43E-02 5.84E-04 6.18E-01 24 1.92E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.04E-02 1.77E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1000E+01 0.6016E+00 0.1320E+01 0.1035E+01 :INFO : Number of Memory Steps 12 Skipping 11 :INFO : SLambda= 1.0097066 Max 1.0097066 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.261478E+00 0.000000E+00 1.180459E+01 1.101324E+01 1.927823E+01 0.000000E+00 2 3.010220E-01 0.000000E+00 1.874841E-01 9.471873E-01 1.310256E+00 0.000000E+00 3 6.572740E-03 0.000000E+00 8.670129E-03 3.266357E-02 5.362299E-02 0.000000E+00 4 6.453206E-04 1.062531E-04 6.328656E-04 4.295617E-03 7.379125E-03 0.000000E+00 5 6.453206E-04 -1.062531E-04 1.672012E-05 2.437477E-03 3.942175E-03 0.000000E+00 6 5.069600E-05 0.000000E+00 7.680211E-06 1.717630E-04 1.667984E-04 0.000000E+00 7 2.868724E-06 0.000000E+00 1.669004E-06 3.682822E-06 3.964321E-06 0.000000E+00 8 -1.234518E-07 0.000000E+00 6.422429E-08 5.464841E-07 2.430361E-06 0.000000E+00 9 4.817588E-08 0.000000E+00 1.355441E-08 9.835479E-08 1.483455E-07 0.000000E+00 10 3.983350E-09 0.000000E+00 4.313722E-09 6.590800E-09 7.339822E-09 0.000000E+00 11 -9.613852E-10 0.000000E+00 4.174300E-10 4.571489E-09 6.532919E-09 0.000000E+00 12 1.707945E-10 0.000000E+00 3.533305E-11 2.751203E-10 5.097950E-10 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 2.071E+01 Weight 1.000E+00 Projection -2.616E-03 :INFO : Singular value 1.325E+00 Weight 1.000E+00 Projection -1.363E-03 :INFO : Singular value 5.160E-02 Weight 9.995E-01 Projection -2.671E-03 :INFO : Singular value 7.675E-03 Weight 9.798E-01 Projection -5.018E-05 :INFO : Singular value 3.665E-03 Weight 9.172E-01 Projection -8.154E-04 :INFO : Singular value 1.702E-04 Weight 2.332E-02 Projection 1.169E-05 :INFO : Singular value 4.967E-06 Weight 2.034E-05 Projection -8.582E-08 :INFO : Singular value 1.988E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.424E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.042E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.562E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.068E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.92/12 = 41.00 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.48E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 55.91 RED 1.02 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.864E-04 |PRATT|= 3.997E-03 ANGLE= 133.9 DEGREES :DIRQ : |MSR1|= 2.775E-04 |PRATT|= 7.972E-03 ANGLE= 169.1 DEGREES :DIRT : |MSR1|= 3.343E-04 |PRATT|= 8.918E-03 ANGLE= 154.4 DEGREES :MIX : MSE1 REGULARIZATION: 1.10E-03 GREED: 0.1921 Newton 1.00 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493496 DN = 0.524272 TOT = 1.017769 :CTO001: CHARGE SPHERE 1 UP = 13.612406 DN = 11.369826 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 2.10674949E-02 1.203E-07 3.200E-06 :PUP002: 0 -1 -1 1.81379579E-04 -4.858E-08 1.906E-06 :PUP003: 1 0 -1 1.81417054E-04 -4.506E-08 2.210E-06 :PUP004: 1 -1 0 1.79371901E-04 -5.719E-08 2.718E-06 :PUP005: 0 0 -2 -1.87417697E-03 1.207E-10 -6.835E-07 :PUP006: 0 -2 0 -1.87490337E-03 -7.083E-09 -4.187E-07 :PUP007: 2 0 0 -1.87485569E-03 -1.046E-08 6.469E-08 :PUP008: 1 -1 -2 -3.46199345E-03 -2.790E-09 -1.362E-06 :PUP009: 1 -2 -1 -3.46259406E-03 -7.255E-09 -1.186E-06 :PUP010: 2 -1 -1 -3.46256692E-03 -3.237E-09 -1.157E-06 :PUP011: 0 -2 -2 -3.56168210E-04 1.928E-08 -6.272E-07 :PUP012: 2 0 -2 -3.56216129E-04 1.449E-08 -7.266E-07 :PDN001: 0 0 0 1.98503648E-02 3.242E-07 -5.746E-06 :PDN002: 0 -1 -1 -1.67852671E-03 1.450E-08 7.949E-08 :PDN003: 1 0 -1 -1.67830262E-03 -1.981E-08 1.809E-06 :PDN004: 1 -1 0 -1.67835371E-03 -2.847E-08 2.121E-06 :PDN005: 0 0 -2 -1.64305777E-03 -9.715E-08 2.475E-06 :PDN006: 0 -2 0 -1.64291473E-03 -9.072E-08 2.364E-06 :PDN007: 2 0 0 -1.64288048E-03 -1.159E-07 3.181E-06 :PDN008: 1 -1 -2 -1.50951988E-03 2.679E-08 -1.937E-06 :PDN009: 1 -2 -1 -1.50987035E-03 2.304E-08 -1.821E-06 :PDN010: 2 -1 -1 -1.50983416E-03 1.191E-08 -1.369E-06 :PDN011: 0 -2 -2 -7.15435828E-05 1.150E-08 -5.055E-07 :PDN012: 2 0 -2 -7.15264143E-05 2.124E-08 -7.214E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14692801 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|| 1.00 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 = -0.00298 *10**21 V / m**2 V20 TOT/SRF= -0.00258 -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 0.00149 0.00000 0.00000 0.00149 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 0.00149 0.00000 0.00000 0.00000 -0.00298 0.00000 0.00000 -0.00298 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 0.3491716E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711908E-03 :DEN : DENSITY INTEGRAL = -1069.42380939 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22261 -0.22261 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889579 -3.3885067 -3.3885025 -0.0716182 0.3746928 :EIG00006: 0.3746954 0.3786749 0.4693941 0.4693991 2.2955916 :EIG00011: 2.2955924 2.3128532 2.7812053 2.7812070 2.8220138 :EIG00016: 2.9712229 2.9712245 3.3893574 3.3893578 3.4123083 :EIG00021: 4.1924008 5.1679588 5.1679589 5.1797698 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081853 -3.2076884 -3.2076806 -0.0437703 0.5143929 :EIG00006: 0.5143968 0.5188643 0.6454701 0.6454821 2.3072909 :EIG00011: 2.3072938 2.3228858 2.8192070 2.8192150 2.8881242 :EIG00016: 3.0178783 3.0178856 3.4286108 3.4286114 3.4527263 :EIG00021: 4.2308690 5.2221099 5.2221104 5.2352003 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390352 -3.4064718 -3.3508793 -3.2278446 -3.1956706 -3.1704696 -0.0716176 -0.0437697 0.3730236 0.3752526 0.3792660 0.4687172 0.4694331 0.5135050 0.5152975 0.5196936 0.6455636 0.6456765 ******************************************************** :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 -3.192734 -3.170300 1.00000000 :BAN00007: 7 -0.074923 0.309356 1.00000000 :BAN00008: 8 -0.047098 0.337366 1.00000000 :BAN00009: 9 0.298439 0.385136 1.00000000 :BAN00010: 10 0.308458 0.437259 1.00000000 :BAN00011: 11 0.377657 0.543700 0.99983457 :BAN00012: 12 0.415250 0.546709 0.99915623 :BAN00013: 13 0.459284 0.566713 0.95293812 :BAN00014: 14 0.471458 0.703044 0.80495128 :BAN00015: 15 0.478419 0.706427 0.23107304 :BAN00016: 16 0.517794 0.724351 0.01204432 :BAN00017: 17 0.566329 1.219393 0.00000000 :BAN00018: 18 0.641571 1.233214 0.00000000 :BAN00019: 19 1.058516 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499851 0.00000000 :BAN00021: 21 1.200811 1.499465 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.)= 0.5407892023 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000386 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106971 :SUM : SUM OF EIGENVALUES = -8.302558094 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. 2.72844 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192734 -3.170300 1.00000000 :BAN00007: 7 -0.074923 0.309356 1.00000000 :BAN00008: 8 -0.047098 0.337366 1.00000000 :BAN00009: 9 0.298439 0.385136 1.00000000 :BAN00010: 10 0.308458 0.437259 1.00000000 :BAN00011: 11 0.377657 0.543700 0.99983457 :BAN00012: 12 0.415250 0.546709 0.99915623 :BAN00013: 13 0.459284 0.566713 0.95293812 :BAN00014: 14 0.471458 0.703044 0.80495128 :BAN00015: 15 0.478419 0.706427 0.23107304 :BAN00016: 16 0.517794 0.724351 0.01204432 :BAN00017: 17 0.566329 1.219393 0.00000000 :BAN00018: 18 0.641571 1.233214 0.00000000 :BAN00019: 19 1.058516 1.498962 0.00000000 :BAN00020: 20 1.112659 1.499851 0.00000000 :BAN00021: 21 1.200811 1.499465 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.)= 0.5407892023 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017282 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893027 :SUM : SUM OF EIGENVALUES = -8.511777231 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39536 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067955171 Ry :2S 001: 2S -59.055533307 Ry :2PP001: 2P* -50.845635966 Ry :2P 001: 2P -49.931420571 Ry :3S 001: 3S -5.867707345 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584905 Ry :2S 001: 2S -58.963706803 Ry :2PP001: 2P* -50.776052957 Ry :2P 001: 2P -49.859994227 Ry :3S 001: 3S -5.681783085 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 7.211107 0.000000 15215.134745 15222.345852 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.344 0.000 -256.010 -302.353 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492899 DN = 0.523444 TOT = 1.016343 :NTO001: CHARGE SPHERE 1 UP = 13.613462 DN = 11.368917 TOT = 24.982379 :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 = 11.369826 TOT = 24.982231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0012039 DN = 0.0008114 TOT = 0.0020152 :DIS : CHARGE DISTANCE ( 0.001204 for atom 1 spin 1) 0.004030 ****************************************************** * 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 1.494E-04 , 2.815E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 2.040E-01 , 9.105E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 13 3.00E-01 1.00E+00 3.86E-01 1.21E+00 1.20E+00 6.01E-02 2.02E-05 6.18E-01 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 1.00E+00 3.82E-01 1.49E-01 2.15E+00 8.15E-03 7.16E-05 6.18E-01 21 1.91E-01 1.00E+00 3.82E-01 7.75E-02 1.60E+00 1.31E-03 1.17E-05 6.18E-01 22 1.89E-01 1.01E+00 3.82E-01 6.43E-02 1.21E+00 1.03E-02 9.26E-05 6.18E-01 23 1.88E-01 9.53E-01 6.12E-03 1.97E-01 1.27E+00 6.43E-02 5.84E-04 6.18E-01 24 1.92E-01 1.02E+00 3.82E-01 1.48E-01 1.01E+00 2.04E-02 1.77E-04 6.18E-01 25 1.92E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 3.75E-02 3.34E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1427E+01 0.6528E+00 0.1697E+01 0.1672E+01 :INFO : Number of Memory Steps 12 Skipping 12 :INFO : SLambda= 0.3143745 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.435701E+00 0.000000E+00 1.975255E+01 7.064987E+00 8.311459E+00 0.000000E+00 2 3.807620E+00 0.000000E+00 4.613530E+00 4.465262E+00 6.120112E+00 0.000000E+00 3 1.733601E-01 0.000000E+00 5.896494E-02 4.233238E-01 4.776557E-01 0.000000E+00 4 2.657429E-02 0.000000E+00 1.267831E-02 3.483233E-02 4.634825E-02 0.000000E+00 5 1.533411E-03 0.000000E+00 1.540129E-03 8.563521E-03 1.044953E-02 0.000000E+00 6 1.764747E-04 0.000000E+00 1.938443E-04 2.781828E-03 2.995491E-03 0.000000E+00 7 -4.597057E-05 0.000000E+00 3.079863E-05 1.648485E-04 1.072609E-04 9.766664E-11 8 2.287076E-05 0.000000E+00 6.363538E-07 7.608650E-05 1.072609E-04 -9.766664E-11 9 1.459853E-06 0.000000E+00 7.665523E-08 8.230206E-06 1.485035E-05 0.000000E+00 10 6.823928E-09 0.000000E+00 6.743057E-09 1.118102E-08 1.360293E-08 0.000000E+00 11 2.396282E-10 4.546167E-10 5.821306E-10 1.643496E-09 6.727715E-10 0.000000E+00 12 2.396282E-10 -4.546167E-10 1.658922E-10 4.634757E-10 1.484755E-09 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 8.512E+00 Weight 1.000E+00 Projection -3.413E-03 :INFO : Singular value 6.457E+00 Weight 1.000E+00 Projection -8.734E-04 :INFO : Singular value 4.494E-01 Weight 1.000E+00 Projection -1.308E-03 :INFO : Singular value 4.640E-02 Weight 9.998E-01 Projection -8.082E-04 :INFO : Singular value 1.048E-02 Weight 9.955E-01 Projection -2.290E-03 :INFO : Singular value 3.019E-03 Weight 9.481E-01 Projection -7.252E-04 :INFO : Singular value 1.273E-04 Weight 3.145E-02 Projection 4.208E-05 :INFO : Singular value 8.989E-05 Weight 1.593E-02 Projection 1.185E-05 :INFO : Singular value 1.451E-05 Weight 4.218E-04 Projection -5.882E-07 :INFO : Singular value 1.364E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.507E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.610E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.99/12 = 49.93 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.63E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 64.03 RED 1.02 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 4.548E-04 |PRATT|= 4.698E-03 ANGLE= 58.0 DEGREES :DIRQ : |MSR1|= 3.666E-04 |PRATT|= 8.165E-03 ANGLE= 11.7 DEGREES :DIRT : |MSR1|= 5.842E-04 |PRATT|= 9.420E-03 ANGLE= 42.4 DEGREES :MIX : MSE1 REGULARIZATION: 7.06E-04 GREED: 0.1900 Newton 1.00 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493486 DN = 0.524256 TOT = 1.017742 :CTO001: CHARGE SPHERE 1 UP = 13.612471 DN = 11.369787 TOT = 24.982258 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24268 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10670987E-02 -3.962E-07 3.202E-06 :PUP002: 0 -1 -1 1.81428828E-04 4.925E-08 1.954E-06 :PUP003: 1 0 -1 1.81461382E-04 4.433E-08 2.265E-06 :PUP004: 1 -1 0 1.79430901E-04 5.900E-08 2.786E-06 :PUP005: 0 0 -2 -1.87415377E-03 2.320E-08 -6.950E-07 :PUP006: 0 -2 0 -1.87487179E-03 3.159E-08 -4.232E-07 :PUP007: 2 0 0 -1.87481460E-03 4.109E-08 6.893E-08 :PUP008: 1 -1 -2 -3.46194309E-03 5.037E-08 -1.383E-06 :PUP009: 1 -2 -1 -3.46253828E-03 5.578E-08 -1.203E-06 :PUP010: 2 -1 -1 -3.46251370E-03 5.323E-08 -1.175E-06 :PUP011: 0 -2 -2 -3.56182842E-04 -1.463E-08 -6.450E-07 :PUP012: 2 0 -2 -3.56231607E-04 -1.548E-08 -7.428E-07 :PDN001: 0 0 0 1.98497070E-02 -6.579E-07 -5.949E-06 :PDN002: 0 -1 -1 -1.67852409E-03 2.621E-09 8.033E-08 :PDN003: 1 0 -1 -1.67826028E-03 4.234E-08 1.854E-06 :PDN004: 1 -1 0 -1.67830303E-03 5.068E-08 2.175E-06 :PDN005: 0 0 -2 -1.64290886E-03 1.489E-07 2.537E-06 :PDN006: 0 -2 0 -1.64277009E-03 1.446E-07 2.419E-06 :PDN007: 2 0 0 -1.64271262E-03 1.679E-07 3.264E-06 :PDN008: 1 -1 -2 -1.50953073E-03 -1.085E-08 -1.977E-06 :PDN009: 1 -2 -1 -1.50987763E-03 -7.276E-09 -1.858E-06 :PDN010: 2 -1 -1 -1.50982868E-03 5.487E-09 -1.394E-06 :PDN011: 0 -2 -2 -7.15597235E-05 -1.614E-08 -5.141E-07 :PDN012: 2 0 -2 -7.15499645E-05 -2.355E-08 -7.397E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693385 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|| 1.00 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 = -0.00263 *10**21 V / m**2 V20 TOT/SRF= -0.00228 -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 0.00132 0.00000 0.00000 0.00132 0.00000 0.00000 0.00000 0.00132 0.00000 0.00000 0.00132 0.00000 0.00000 0.00000 -0.00263 0.00000 0.00000 -0.00263 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 0.3491560E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711548E-03 :DEN : DENSITY INTEGRAL = -1069.42385059 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22260 -0.76666 v5,v5c,v5x -0.98927 -0.22260 -0.76666 :VZERX:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :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 1 119 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: -3.3889602 -3.3885082 -3.3885055 -0.0716300 0.3746877 :EIG00006: 0.3746894 0.3786694 0.4693926 0.4693958 2.2955793 :EIG00011: 2.2955799 2.3128407 2.7811944 2.7811953 2.8220031 :EIG00016: 2.9712121 2.9712130 3.3893466 3.3893469 3.4122974 :EIG00021: 4.1923890 5.1679462 5.1679463 5.1797573 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 128 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: -3.2081802 -3.2076828 -3.2076758 -0.0437793 0.5143958 :EIG00006: 0.5143993 0.5188671 0.6454715 0.6454825 2.3072811 :EIG00011: 2.3072839 2.3228758 2.8191980 2.8192056 2.8881171 :EIG00016: 3.0178703 3.0178772 3.4286048 3.4286053 3.4527201 :EIG00021: 4.2308606 5.2221013 5.2221018 5.2351918 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390364 -3.4064746 -3.3508809 -3.2278399 -3.1956665 -3.1704642 -0.0716294 -0.0437787 0.3730178 0.3752475 0.3792603 0.4687140 0.4694316 0.5135076 0.5153003 0.5196963 0.6455642 0.6456777 ******************************************************** :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 -3.192728 -3.170294 1.00000000 :BAN00007: 7 -0.074935 0.309349 1.00000000 :BAN00008: 8 -0.047107 0.337359 1.00000000 :BAN00009: 9 0.298433 0.385132 1.00000000 :BAN00010: 10 0.308452 0.437260 1.00000000 :BAN00011: 11 0.377651 0.543695 0.99983469 :BAN00012: 12 0.415246 0.546705 0.99915648 :BAN00013: 13 0.459285 0.566709 0.95294206 :BAN00014: 14 0.471455 0.703049 0.80495152 :BAN00015: 15 0.478419 0.706432 0.23107600 :BAN00016: 16 0.517797 0.724356 0.01203924 :BAN00017: 17 0.566328 1.219382 0.00000000 :BAN00018: 18 0.641572 1.233203 0.00000000 :BAN00019: 19 1.058508 1.498953 0.00000000 :BAN00020: 20 1.112656 1.499840 0.00000000 :BAN00021: 21 1.200801 1.499459 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.)= 0.5407859863 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000577 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106985 :SUM : SUM OF EIGENVALUES = -8.302585730 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. 2.72846 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192728 -3.170294 1.00000000 :BAN00007: 7 -0.074935 0.309349 1.00000000 :BAN00008: 8 -0.047107 0.337359 1.00000000 :BAN00009: 9 0.298433 0.385132 1.00000000 :BAN00010: 10 0.308452 0.437260 1.00000000 :BAN00011: 11 0.377651 0.543695 0.99983469 :BAN00012: 12 0.415246 0.546705 0.99915648 :BAN00013: 13 0.459285 0.566709 0.95294206 :BAN00014: 14 0.471455 0.703049 0.80495152 :BAN00015: 15 0.478419 0.706432 0.23107600 :BAN00016: 16 0.517797 0.724356 0.01203924 :BAN00017: 17 0.566328 1.219382 0.00000000 :BAN00018: 18 0.641572 1.233203 0.00000000 :BAN00019: 19 1.058508 1.498953 0.00000000 :BAN00020: 20 1.112656 1.499840 0.00000000 :BAN00021: 21 1.200801 1.499459 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.)= 0.5407859863 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017170 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893016 :SUM : SUM OF EIGENVALUES = -8.511774706 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39541 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067950168 Ry :2S 001: 2S -59.055528348 Ry :2PP001: 2P* -50.845630718 Ry :2P 001: 2P -49.931415350 Ry :3S 001: 3S -5.867709221 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067579817 Ry :2S 001: 2S -58.963698136 Ry :2PP001: 2P* -50.776044874 Ry :2P 001: 2P -49.859986098 Ry :3S 001: 3S -5.681777316 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 7.211157 0.000000 15215.134639 15222.345796 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.343 0.000 -256.021 -302.364 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492906 DN = 0.523451 TOT = 1.016357 :NTO001: CHARGE SPHERE 1 UP = 13.613470 DN = 11.368897 TOT = 24.982367 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493486 DN = 0.524256 TOT = 1.017742 :OTO001: CHARGE SPHERE 1 UP = 13.612471 DN = 11.369787 TOT = 24.982258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011313 DN = 0.0007994 TOT = 0.0019307 :DIS : CHARGE DISTANCE ( 0.001131 for atom 1 spin 1) 0.003861 ****************************************************** * 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 1.417E-04 , 2.671E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.969E-01 , 8.791E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 14 2.14E-01 9.62E-01 3.89E-01 1.16E+00 1.01E+00 1.81E-01 5.27E-05 6.18E-01 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 1.00E+00 3.82E-01 1.49E-01 2.15E+00 8.15E-03 7.16E-05 6.18E-01 21 1.91E-01 1.00E+00 3.82E-01 7.75E-02 1.60E+00 1.31E-03 1.17E-05 6.18E-01 22 1.89E-01 1.01E+00 3.82E-01 6.43E-02 1.21E+00 1.03E-02 9.26E-05 6.18E-01 23 1.88E-01 9.53E-01 6.12E-03 1.97E-01 1.27E+00 6.43E-02 5.84E-04 6.18E-01 24 1.92E-01 1.02E+00 3.82E-01 1.48E-01 1.01E+00 2.04E-02 1.77E-04 6.18E-01 25 1.92E-01 1.02E+00 3.82E-01 1.63E-01 3.14E-01 3.75E-02 3.34E-04 6.18E-01 26 1.90E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 6.20E-02 5.84E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.6673E+00 0.5957E+00 0.1278E+01 0.7295E+00 :INFO : Number of Memory Steps 12 Skipping 13 :INFO : SLambda= 0.3598017 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.018404E+00 0.000000E+00 4.978858E+00 9.355669E+00 1.155209E+01 0.000000E+00 2 3.640769E-01 0.000000E+00 3.638653E-01 2.628470E+00 2.725181E+00 0.000000E+00 3 1.382759E-03 0.000000E+00 8.974211E-04 1.442876E-02 1.801455E-02 0.000000E+00 4 6.508782E-04 0.000000E+00 5.050413E-04 8.067625E-04 1.084084E-03 0.000000E+00 5 1.177508E-04 6.366478E-05 8.460734E-05 3.993484E-04 6.542705E-04 0.000000E+00 6 1.177508E-04 -6.366478E-05 4.288729E-06 2.176559E-04 2.098705E-04 0.000000E+00 7 1.884030E-06 0.000000E+00 6.319250E-07 5.879493E-06 3.938526E-06 9.992225E-11 8 8.552346E-07 0.000000E+00 2.814019E-07 2.230456E-06 3.938526E-06 -9.992225E-11 9 -7.562514E-08 0.000000E+00 4.035743E-08 4.149419E-07 5.364851E-07 0.000000E+00 10 2.944754E-09 0.000000E+00 5.484864E-09 4.046847E-09 6.947721E-09 0.000000E+00 11 1.587485E-10 7.416150E-10 1.141885E-09 1.925106E-09 3.730677E-10 0.000000E+00 12 1.587485E-10 -7.416150E-10 1.723778E-10 2.586511E-10 2.310531E-09 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.160E+01 Weight 1.000E+00 Projection -1.762E-03 :INFO : Singular value 2.742E+00 Weight 1.000E+00 Projection -4.752E-03 :INFO : Singular value 1.791E-02 Weight 9.973E-01 Projection -1.582E-03 :INFO : Singular value 1.093E-03 Weight 5.772E-01 Projection -7.044E-04 :INFO : Singular value 6.582E-04 Weight 3.311E-01 Projection -5.366E-05 :INFO : Singular value 2.087E-04 Weight 4.741E-02 Projection -1.095E-05 :INFO : Singular value 5.583E-06 Weight 3.561E-05 Projection -1.937E-08 :INFO : Singular value 2.789E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.284E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.824E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.176E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.512E-10 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.95/12 = 32.94 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 2.37E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 74.09 RED 0.96 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 2.529E-04 |PRATT|= 5.158E-03 ANGLE= 106.7 DEGREES :DIRQ : |MSR1|= 1.011E-04 |PRATT|= 7.883E-03 ANGLE= 163.3 DEGREES :DIRT : |MSR1|= 2.724E-04 |PRATT|= 9.421E-03 ANGLE= 116.3 DEGREES :MIX : MSD1 REGULARIZATION: 9.36E-04 GREED: 0.1927 Newton 1.00 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493492 DN = 0.524263 TOT = 1.017755 :CTO001: CHARGE SPHERE 1 UP = 13.612450 DN = 11.369795 TOT = 24.982245 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24265 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21188 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10673299E-02 2.312E-07 3.786E-06 :PUP002: 0 -1 -1 1.81421199E-04 -7.629E-09 1.882E-06 :PUP003: 1 0 -1 1.81455233E-04 -6.149E-09 2.185E-06 :PUP004: 1 -1 0 1.79420887E-04 -1.001E-08 2.691E-06 :PUP005: 0 0 -2 -1.87417145E-03 -1.768E-08 -7.269E-07 :PUP006: 0 -2 0 -1.87489171E-03 -1.992E-08 -4.634E-07 :PUP007: 2 0 0 -1.87483737E-03 -2.277E-08 1.297E-08 :PUP008: 1 -1 -2 -3.46198037E-03 -3.728E-08 -1.444E-06 :PUP009: 1 -2 -1 -3.46257699E-03 -3.872E-08 -1.270E-06 :PUP010: 2 -1 -1 -3.46255187E-03 -3.817E-08 -1.243E-06 :PUP011: 0 -2 -2 -3.56181489E-04 1.352E-09 -6.333E-07 :PUP012: 2 0 -2 -3.56229563E-04 2.044E-09 -7.264E-07 :PDN001: 0 0 0 1.98500029E-02 2.959E-07 -5.117E-06 :PDN002: 0 -1 -1 -1.67853211E-03 -8.019E-09 1.567E-08 :PDN003: 1 0 -1 -1.67827777E-03 -1.750E-08 1.732E-06 :PDN004: 1 -1 0 -1.67832260E-03 -1.957E-08 2.045E-06 :PDN005: 0 0 -2 -1.64295860E-03 -4.974E-08 2.414E-06 :PDN006: 0 -2 0 -1.64281843E-03 -4.834E-08 2.301E-06 :PDN007: 2 0 0 -1.64276718E-03 -5.456E-08 3.116E-06 :PDN008: 1 -1 -2 -1.50954001E-03 -9.284E-09 -1.964E-06 :PDN009: 1 -2 -1 -1.50988782E-03 -1.019E-08 -1.848E-06 :PDN010: 2 -1 -1 -1.50984218E-03 -1.351E-08 -1.399E-06 :PDN011: 0 -2 -2 -7.15567118E-05 3.012E-09 -5.037E-07 :PDN012: 2 0 -2 -7.15448403E-05 5.124E-09 -7.198E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693252 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|| 1.00 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 = -0.00272 *10**21 V / m**2 V20 TOT/SRF= -0.00236 -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 0.00136 0.00000 0.00000 0.00136 0.00000 0.00000 0.00000 0.00136 0.00000 0.00000 0.00136 0.00000 0.00000 0.00000 -0.00272 0.00000 0.00000 -0.00272 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 0.3491607E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711645E-03 :DEN : DENSITY INTEGRAL = -1069.42383510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76667 v5,v5c,v5x -0.98928 -0.22260 -0.76667 :VZERY:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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: -3.3889595 -3.3885077 -3.3885046 -0.0716244 0.3746897 :EIG00006: 0.3746916 0.3786715 0.4693935 0.4693972 2.2955852 :EIG00011: 2.2955859 2.3128467 2.7811998 2.7812009 2.8220082 :EIG00016: 2.9712174 2.9712184 3.3893516 3.3893519 3.4123025 :EIG00021: 4.1923947 5.1679523 5.1679524 5.1797634 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2081815 -3.2076843 -3.2076771 -0.0437744 0.5143956 :EIG00006: 0.5143992 0.5188669 0.6454716 0.6454829 2.3072863 :EIG00011: 2.3072891 2.3228811 2.8192028 2.8192105 2.8881212 :EIG00016: 3.0178748 3.0178817 3.4286084 3.4286089 3.4527237 :EIG00021: 4.2308654 5.2221063 5.2221069 5.2351968 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390360 -3.4064738 -3.3508804 -3.2278412 -3.1956676 -3.1704656 -0.0716238 -0.0437738 0.3730200 0.3752495 0.3792625 0.4687153 0.4694325 0.5135075 0.5153002 0.5196962 0.6455645 0.6456779 ******************************************************** :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 -3.192730 -3.170296 1.00000000 :BAN00007: 7 -0.074929 0.309352 1.00000000 :BAN00008: 8 -0.047102 0.337362 1.00000000 :BAN00009: 9 0.298435 0.385134 1.00000000 :BAN00010: 10 0.308454 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543697 0.99983468 :BAN00012: 12 0.415248 0.546706 0.99915648 :BAN00013: 13 0.459285 0.566710 0.95294162 :BAN00014: 14 0.471457 0.703048 0.80495147 :BAN00015: 15 0.478420 0.706431 0.23107513 :BAN00016: 16 0.517797 0.724355 0.01204062 :BAN00017: 17 0.566329 1.219387 0.00000000 :BAN00018: 18 0.641572 1.233209 0.00000000 :BAN00019: 19 1.058512 1.498957 0.00000000 :BAN00020: 20 1.112659 1.499845 0.00000000 :BAN00021: 21 1.200805 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.)= 0.5407874644 :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 3.1878 4.2000 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000525 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106983 :SUM : SUM OF EIGENVALUES = -8.302572444 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. 2.72845 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192730 -3.170296 1.00000000 :BAN00007: 7 -0.074929 0.309352 1.00000000 :BAN00008: 8 -0.047102 0.337362 1.00000000 :BAN00009: 9 0.298435 0.385134 1.00000000 :BAN00010: 10 0.308454 0.437261 1.00000000 :BAN00011: 11 0.377653 0.543697 0.99983468 :BAN00012: 12 0.415248 0.546706 0.99915648 :BAN00013: 13 0.459285 0.566710 0.95294162 :BAN00014: 14 0.471457 0.703048 0.80495147 :BAN00015: 15 0.478420 0.706431 0.23107513 :BAN00016: 16 0.517797 0.724355 0.01204062 :BAN00017: 17 0.566329 1.219387 0.00000000 :BAN00018: 18 0.641572 1.233209 0.00000000 :BAN00019: 19 1.058512 1.498957 0.00000000 :BAN00020: 20 1.112659 1.499845 0.00000000 :BAN00021: 21 1.200805 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.)= 0.5407874644 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017204 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893018 :SUM : SUM OF EIGENVALUES = -8.511772206 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39539 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067952996 Ry :2S 001: 2S -59.055530882 Ry :2PP001: 2P* -50.845633382 Ry :2P 001: 2P -49.931418002 Ry :3S 001: 3S -5.867708735 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067582670 Ry :2S 001: 2S -58.963701702 Ry :2PP001: 2P* -50.776048328 Ry :2P 001: 2P -49.859989560 Ry :3S 001: 3S -5.681778952 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 7.211133 0.000000 15215.134698 15222.345831 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.344 0.000 -256.018 -302.362 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492902 DN = 0.523448 TOT = 1.016350 :NTO001: CHARGE SPHERE 1 UP = 13.613471 DN = 11.368903 TOT = 24.982374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493492 DN = 0.524263 TOT = 1.017755 :OTO001: CHARGE SPHERE 1 UP = 13.612450 DN = 11.369795 TOT = 24.982245 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011612 DN = 0.0007982 TOT = 0.0019595 :DIS : CHARGE DISTANCE ( 0.001161 for atom 1 spin 1) 0.003919 ****************************************************** * 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 1.444E-04 , 2.722E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.990E-01 , 8.885E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 15 2.20E-01 6.32E-01 3.86E-01 1.71E+00 1.05E+00 2.94E-01 7.34E-05 6.18E-01 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 1.00E+00 3.82E-01 1.49E-01 2.15E+00 8.15E-03 7.16E-05 6.18E-01 21 1.91E-01 1.00E+00 3.82E-01 7.75E-02 1.60E+00 1.31E-03 1.17E-05 6.18E-01 22 1.89E-01 1.01E+00 3.82E-01 6.43E-02 1.21E+00 1.03E-02 9.26E-05 6.18E-01 23 1.88E-01 9.53E-01 6.12E-03 1.97E-01 1.27E+00 6.43E-02 5.84E-04 6.18E-01 24 1.92E-01 1.02E+00 3.82E-01 1.48E-01 1.01E+00 2.04E-02 1.77E-04 6.18E-01 25 1.92E-01 1.02E+00 3.82E-01 1.63E-01 3.14E-01 3.75E-02 3.34E-04 6.18E-01 26 1.90E-01 9.60E-01 3.82E-01 2.37E-01 3.60E-01 6.20E-02 5.84E-04 6.18E-01 27 1.93E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.89E-02 2.72E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.7934E+00 0.7142E+00 0.1452E+02 0.8385E+00 :INFO : Number of Memory Steps 12 Skipping 14 :INFO : SLambda= 0.4194521 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.447645E+00 0.000000E+00 7.236764E+00 1.029239E+01 1.345431E+01 0.000000E+00 2 3.305453E-01 0.000000E+00 3.046880E-01 1.680206E+00 1.777467E+00 0.000000E+00 3 9.648851E-03 0.000000E+00 9.372719E-03 2.153462E-02 2.770598E-02 0.000000E+00 4 2.136273E-03 0.000000E+00 1.967082E-03 3.146534E-03 4.133755E-03 0.000000E+00 5 4.928219E-04 6.485287E-05 5.956926E-04 1.741677E-03 3.131858E-03 0.000000E+00 6 4.928219E-04 -6.485287E-05 1.481129E-04 9.099787E-04 1.124364E-03 0.000000E+00 7 -7.364590E-06 0.000000E+00 3.157180E-06 4.829200E-05 2.370730E-05 0.000000E+00 8 7.545011E-06 0.000000E+00 1.158895E-06 1.807453E-05 2.370726E-05 0.000000E+00 9 3.348058E-06 0.000000E+00 2.778690E-07 6.140857E-06 1.570689E-05 0.000000E+00 10 9.951624E-08 0.000000E+00 3.852536E-08 6.365392E-08 2.849750E-07 0.000000E+00 11 8.172061E-10 0.000000E+00 5.792698E-10 2.020089E-09 2.832707E-09 0.000000E+00 12 4.133678E-10 0.000000E+00 1.111127E-10 1.195008E-09 1.565776E-09 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.354E+01 Weight 1.000E+00 Projection -2.254E-03 :INFO : Singular value 1.804E+00 Weight 1.000E+00 Projection -5.546E-03 :INFO : Singular value 2.772E-02 Weight 9.986E-01 Projection 2.125E-03 :INFO : Singular value 4.300E-03 Weight 9.458E-01 Projection 2.499E-03 :INFO : Singular value 3.042E-03 Weight 8.973E-01 Projection 8.916E-05 :INFO : Singular value 1.135E-03 Weight 5.487E-01 Projection 3.568E-04 :INFO : Singular value 4.872E-05 Weight 2.236E-03 Projection 4.025E-06 :INFO : Singular value 2.027E-05 Weight 3.879E-04 Projection -4.659E-07 :INFO : Singular value 8.941E-06 Weight 7.545E-05 Projection -1.826E-07 :INFO : Singular value 2.754E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.068E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.435E-09 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.39/12 = 44.94 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.85E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 12/8 RESCALE 85.46 RED 1.01 PRED 0.38 NEXT 0.38 BETA 0.62 :DIRP : |MSR1|= 1.366E-04 |PRATT|= 6.063E-03 ANGLE= 43.6 DEGREES :DIRQ : |MSR1|= 2.007E-04 |PRATT|= 7.967E-03 ANGLE= 8.2 DEGREES :DIRT : |MSR1|= 2.428E-04 |PRATT|= 1.001E-02 ANGLE= 26.1 DEGREES :MIX : MSD1 REGULARIZATION: 1.03E-03 GREED: 0.1928 Newton 1.00 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493494 DN = 0.524263 TOT = 1.017757 :CTO001: CHARGE SPHERE 1 UP = 13.612476 DN = 11.369767 TOT = 24.982243 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03077 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24271 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10674796E-02 1.497E-07 3.438E-06 :PUP002: 0 -1 -1 1.81464183E-04 4.298E-08 1.906E-06 :PUP003: 1 0 -1 1.81496730E-04 4.150E-08 2.211E-06 :PUP004: 1 -1 0 1.79470950E-04 5.006E-08 2.720E-06 :PUP005: 0 0 -2 -1.87419322E-03 -2.176E-08 -7.038E-07 :PUP006: 0 -2 0 -1.87490869E-03 -1.698E-08 -4.380E-07 :PUP007: 2 0 0 -1.87484875E-03 -1.138E-08 4.272E-08 :PUP008: 1 -1 -2 -3.46202284E-03 -4.247E-08 -1.399E-06 :PUP009: 1 -2 -1 -3.46261634E-03 -3.935E-08 -1.223E-06 :PUP010: 2 -1 -1 -3.46259256E-03 -4.069E-08 -1.196E-06 :PUP011: 0 -2 -2 -3.56196275E-04 -1.479E-08 -6.342E-07 :PUP012: 2 0 -2 -3.56244889E-04 -1.533E-08 -7.292E-07 :PDN001: 0 0 0 1.98499859E-02 -1.696E-08 -5.525E-06 :PDN002: 0 -1 -1 -1.67854966E-03 -1.755E-08 5.376E-08 :PDN003: 1 0 -1 -1.67827174E-03 6.037E-09 1.785E-06 :PDN004: 1 -1 0 -1.67831148E-03 1.111E-08 2.099E-06 :PDN005: 0 0 -2 -1.64290377E-03 5.483E-08 2.460E-06 :PDN006: 0 -2 0 -1.64276471E-03 5.372E-08 2.345E-06 :PDN007: 2 0 0 -1.64270297E-03 6.421E-08 3.168E-06 :PDN008: 1 -1 -2 -1.50958243E-03 -4.242E-08 -1.955E-06 :PDN009: 1 -2 -1 -1.50992817E-03 -4.034E-08 -1.838E-06 :PDN010: 2 -1 -1 -1.50987545E-03 -3.326E-08 -1.385E-06 :PDN011: 0 -2 -2 -7.15706986E-05 -1.399E-08 -5.054E-07 :PDN012: 2 0 -2 -7.15609801E-05 -1.614E-08 -7.243E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693252 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|| 1.00 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 = -0.00251 *10**21 V / m**2 V20 TOT/SRF= -0.00217 -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 0.00125 0.00000 0.00000 0.00125 0.00000 0.00000 0.00000 0.00125 0.00000 0.00000 0.00125 0.00000 0.00000 0.00000 -0.00251 0.00000 0.00000 -0.00251 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 0.3491536E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711446E-03 :DEN : DENSITY INTEGRAL = -1069.42384896 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22260 -0.22260 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22260 -0.22260 :VZERO:v0,v0c,v0x -0.98928 -0.22260 -0.76668 v5,v5c,v5x -0.98928 -0.22260 -0.76668 :VZERY:v0,v0c,v0x -0.98927 -0.22260 -0.76667 v5,v5c,v5x -0.98927 -0.22260 -0.76667 :VZERX:v0,v0c,v0x -0.98928 -0.22261 -0.76667 v5,v5c,v5x -0.98928 -0.22261 -0.76667 :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 1 123 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: -3.3889603 -3.3885081 -3.3885058 -0.0716238 0.3746889 :EIG00006: 0.3746903 0.3786705 0.4693944 0.4693970 2.2955859 :EIG00011: 2.2955866 2.3128474 2.7812007 2.7812015 2.8220086 :EIG00016: 2.9712183 2.9712190 3.3893518 3.3893521 3.4123027 :EIG00021: 4.1923951 5.1679527 5.1679528 5.1797638 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 172 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: -3.2081784 -3.2076810 -3.2076742 -0.0437723 0.5143993 :EIG00006: 0.5144027 0.5188705 0.6454740 0.6454847 2.3072884 :EIG00011: 2.3072912 2.3228831 2.8192048 2.8192123 2.8881235 :EIG00016: 3.0178770 3.0178837 3.4286110 3.4286115 3.4527263 :EIG00021: 4.2308677 5.2221088 5.2221094 5.2351993 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390362 -3.4064749 -3.3508808 -3.2278383 -3.1956651 -3.1704623 -0.0716232 -0.0437717 0.3730188 0.3752487 0.3792613 0.4687152 0.4694334 0.5135109 0.5153038 0.5196996 0.6455665 0.6456802 ******************************************************** :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 -3.192726 -3.170292 1.00000000 :BAN00007: 7 -0.074928 0.309351 1.00000000 :BAN00008: 8 -0.047100 0.337361 1.00000000 :BAN00009: 9 0.298435 0.385133 1.00000000 :BAN00010: 10 0.308453 0.437264 1.00000000 :BAN00011: 11 0.377652 0.543695 0.99983485 :BAN00012: 12 0.415248 0.546706 0.99915694 :BAN00013: 13 0.459288 0.566709 0.95294749 :BAN00014: 14 0.471457 0.703051 0.80495430 :BAN00015: 15 0.478422 0.706435 0.23107750 :BAN00016: 16 0.517800 0.724359 0.01203817 :BAN00017: 17 0.566331 1.219387 0.00000000 :BAN00018: 18 0.641574 1.233209 0.00000000 :BAN00019: 19 1.058511 1.498957 0.00000000 :BAN00020: 20 1.112661 1.499845 0.00000000 :BAN00021: 21 1.200805 1.499465 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.)= 0.5407880843 :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 3.1878 4.2001 0.0159 1.0626 2.1252 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000630 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107000 :SUM : SUM OF EIGENVALUES = -8.302566555 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. 2.72845 in Band of energy 0.60565 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192726 -3.170292 1.00000000 :BAN00007: 7 -0.074928 0.309351 1.00000000 :BAN00008: 8 -0.047100 0.337361 1.00000000 :BAN00009: 9 0.298435 0.385133 1.00000000 :BAN00010: 10 0.308453 0.437264 1.00000000 :BAN00011: 11 0.377652 0.543695 0.99983485 :BAN00012: 12 0.415248 0.546706 0.99915694 :BAN00013: 13 0.459288 0.566709 0.95294749 :BAN00014: 14 0.471457 0.703051 0.80495430 :BAN00015: 15 0.478422 0.706435 0.23107750 :BAN00016: 16 0.517800 0.724359 0.01203817 :BAN00017: 17 0.566331 1.219387 0.00000000 :BAN00018: 18 0.641574 1.233209 0.00000000 :BAN00019: 19 1.058511 1.498957 0.00000000 :BAN00020: 20 1.112661 1.499845 0.00000000 :BAN00021: 21 1.200805 1.499465 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.)= 0.5407880843 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.017137 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893008 :SUM : SUM OF EIGENVALUES = -8.511759547 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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. 2.39539 in Band of energy 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067954681 Ry :2S 001: 2S -59.055531510 Ry :2PP001: 2P* -50.845634037 Ry :2P 001: 2P -49.931418655 Ry :3S 001: 3S -5.867709587 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067584312 Ry :2S 001: 2S -58.963700386 Ry :2PP001: 2P* -50.776047498 Ry :2P 001: 2P -49.859988688 Ry :3S 001: 3S -5.681775773 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 7.211129 0.000000 15215.134734 15222.345864 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.346 0.000 -256.023 -302.369 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492902 DN = 0.523448 TOT = 1.016349 :NTO001: CHARGE SPHERE 1 UP = 13.613490 DN = 11.368894 TOT = 24.982384 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493494 DN = 0.524263 TOT = 1.017757 :OTO001: CHARGE SPHERE 1 UP = 13.612476 DN = 11.369767 TOT = 24.982243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0011561 DN = 0.0007779 TOT = 0.0019340 :DIS : CHARGE DISTANCE ( 0.001156 for atom 1 spin 1) 0.003868 ****************************************************** * 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 1.435E-04 , 2.704E-02 % :CHARG: CLM CHARGE /ATOM 89.67433 RMS 1.958E-01 , 8.742E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 16 2.68E-01 4.86E-01 3.87E-01 2.70E+00 1.09E+00 3.97E-01 5.44E-05 6.18E-01 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 1.00E+00 3.82E-01 1.49E-01 2.15E+00 8.15E-03 7.16E-05 6.18E-01 21 1.91E-01 1.00E+00 3.82E-01 7.75E-02 1.60E+00 1.31E-03 1.17E-05 6.18E-01 22 1.89E-01 1.01E+00 3.82E-01 6.43E-02 1.21E+00 1.03E-02 9.26E-05 6.18E-01 23 1.88E-01 9.53E-01 6.12E-03 1.97E-01 1.27E+00 6.43E-02 5.84E-04 6.18E-01 24 1.92E-01 1.02E+00 3.82E-01 1.48E-01 1.01E+00 2.04E-02 1.77E-04 6.18E-01 25 1.92E-01 1.02E+00 3.82E-01 1.63E-01 3.14E-01 3.75E-02 3.34E-04 6.18E-01 26 1.90E-01 9.60E-01 3.82E-01 2.37E-01 3.60E-01 6.20E-02 5.84E-04 6.18E-01 27 1.93E-01 1.01E+00 3.82E-01 1.85E-01 4.19E-01 2.89E-02 2.72E-04 6.18E-01 28 1.93E-01 -1.00E+00 3.82E-01 -1.00E+01 1.00E+00 2.43E-02 2.43E-04 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1126E+01 0.9926E+00 0.1569E+02 0.1266E+01 :INFO : Number of Memory Steps 12 Skipping 15 :INFO : SLambda= 0.2812264 Max 0.8080873 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.007845E+01 0.000000E+00 1.415255E+01 8.827608E+00 1.167524E+01 0.000000E+00 2 1.677051E+00 0.000000E+00 1.042854E+00 3.152776E+00 3.610104E+00 0.000000E+00 3 1.206770E-02 0.000000E+00 1.253120E-02 1.256707E-02 1.623227E-02 0.000000E+00 4 1.199934E-03 2.038740E-04 1.487259E-03 5.090305E-03 5.838783E-03 0.000000E+00 5 1.199934E-03 -2.038740E-04 4.188836E-04 1.380983E-03 2.117364E-03 0.000000E+00 6 2.734572E-04 0.000000E+00 1.358770E-04 4.159040E-04 4.768770E-04 0.000000E+00 7 6.103239E-06 0.000000E+00 2.731565E-06 1.374948E-04 4.271247E-05 0.000000E+00 8 4.329942E-06 0.000000E+00 1.990389E-06 1.619067E-05 4.271218E-05 0.000000E+00 9 -1.221023E-06 0.000000E+00 6.723649E-07 7.325995E-06 1.331244E-05 0.000000E+00 10 4.824195E-07 0.000000E+00 2.210571E-08 2.710264E-07 1.087757E-06 0.000000E+00 11 -1.898457E-09 0.000000E+00 2.387168E-09 2.854081E-08 3.223198E-08 0.000000E+00 12 2.514325E-10 0.000000E+00 1.079783E-10 1.362023E-09 1.251528E-09 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.173E+01 Weight 1.000E+00 Projection -3.493E-03 :INFO : Singular value 3.615E+00 Weight 1.000E+00 Projection -3.611E-04 :INFO : Singular value 1.625E-02 Weight 9.971E-01 Projection -2.380E-04 :INFO : Singular value 5.970E-03 Weight 9.786E-01 Projection 4.436E-03 :INFO : Singular value 2.167E-03 Weight 8.577E-01 Projection -2.805E-03 :INFO : Singular value 5.508E-04 Weight 2.802E-01 Projection 1.068E-04 :INFO : Singular value 7.189E-05 Weight 6.588E-03 Projection 4.959E-05 :INFO : Singular value 2.662E-05 Weight 9.088E-04 Projection -3.667E-06 :INFO : Singular value 1.159E-05 Weight 1.723E-04 Projection -2.512E-07 :INFO : Singular value 9.803E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.222E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.250E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.12/12 = 42.68 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.50E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 6.949E+00 Increment 7.276E-12 Iterations 125 DMIX 0.0981 :INFOA: Angle SubSpace to MSR1 53.78 :DIRM : MEMORY 12/8 RESCALE 96.87 RED 0.99 PRED 0.38 NEXT 0.06 BETA 0.62 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 1.526E-03 |PRATT|= 6.827E-03 ANGLE= 64.1 DEGREES :DIRQ : |MSR1|= 3.391E-04 |PRATT|= 7.839E-03 ANGLE= 38.0 DEGREES :DIRT : |MSR1|= 1.563E-03 |PRATT|= 1.040E-02 ANGLE= 65.8 DEGREES :MIX : MSD1 REGULARIZATION: 8.83E-04 GREED: 0.1940 LMStep 0.30 0.150 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493475 DN = 0.524225 TOT = 1.017700 :CTO001: CHARGE SPHERE 1 UP = 13.612538 DN = 11.369762 TOT = 24.982300 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03075 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24278 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21203 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10665490E-02 -9.305E-07 3.087E-06 :PUP002: 0 -1 -1 1.81380879E-04 -8.330E-08 1.879E-06 :PUP003: 1 0 -1 1.81378111E-04 -1.186E-07 2.178E-06 :PUP004: 1 -1 0 1.79363358E-04 -1.076E-07 2.679E-06 :PUP005: 0 0 -2 -1.87410387E-03 8.935E-08 -6.686E-07 :PUP006: 0 -2 0 -1.87482024E-03 8.846E-08 -4.075E-07 :PUP007: 2 0 0 -1.87471967E-03 1.291E-07 6.402E-08 :PUP008: 1 -1 -2 -3.46180963E-03 2.132E-07 -1.332E-06 :PUP009: 1 -2 -1 -3.46239947E-03 2.169E-07 -1.159E-06 :PUP010: 2 -1 -1 -3.46237010E-03 2.225E-07 -1.133E-06 :PUP011: 0 -2 -2 -3.56157631E-04 3.864E-08 -6.210E-07 :PUP012: 2 0 -2 -3.56240516E-04 4.372E-09 -7.136E-07 :PDN001: 0 0 0 1.98485321E-02 -1.454E-06 -5.708E-06 :PDN002: 0 -1 -1 -1.67846684E-03 8.282E-08 8.461E-08 :PDN003: 1 0 -1 -1.67806808E-03 2.037E-07 1.782E-06 :PDN004: 1 -1 0 -1.67813387E-03 1.776E-07 2.091E-06 :PDN005: 0 0 -2 -1.64273621E-03 1.676E-07 2.436E-06 :PDN006: 0 -2 0 -1.64244527E-03 3.194E-07 2.323E-06 :PDN007: 2 0 0 -1.64256332E-03 1.397E-07 3.131E-06 :PDN008: 1 -1 -2 -1.50952095E-03 6.149E-08 -1.902E-06 :PDN009: 1 -2 -1 -1.50988310E-03 4.507E-08 -1.787E-06 :PDN010: 2 -1 -1 -1.50982869E-03 4.676E-08 -1.342E-06 :PDN011: 0 -2 -2 -7.16404135E-05 -6.971E-08 -4.951E-07 :PDN012: 2 0 -2 -7.15026924E-05 5.829E-08 -7.103E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14692753 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|| 1.00 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 = -0.00177 *10**21 V / m**2 V20 TOT/SRF= -0.00154 -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 0.00089 0.00000 0.00000 0.00089 0.00000 0.00000 0.00000 0.00089 0.00000 0.00000 0.00089 0.00000 0.00000 0.00000 -0.00177 0.00000 0.00000 -0.00177 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 0.3491281E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2711106E-03 :DEN : DENSITY INTEGRAL = -1069.42460113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98925 -0.22259 -0.76666 v5,v5c,v5x -0.98925 -0.22259 -0.76666 :VZERY:v0,v0c,v0x -0.98925 -0.22259 -0.76666 v5,v5c,v5x -0.98925 -0.22259 -0.76666 :VZERX:v0,v0c,v0x -0.98925 -0.22259 -0.76666 v5,v5c,v5x -0.98925 -0.22259 -0.76666 :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: -3.3889430 -3.3884903 -3.3884890 -0.0716474 0.3746952 :EIG00006: 0.3746968 0.3786770 0.4694068 0.4694069 2.2955592 :EIG00011: 2.2955599 2.3128202 2.7811794 2.7811798 2.8219913 :EIG00016: 2.9711977 2.9711980 3.3893338 3.3893342 3.4122845 :EIG00021: 4.1923728 5.1679296 5.1679297 5.1797408 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 170 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: -3.2081583 -3.2076599 -3.2076551 -0.0437910 0.5144106 :EIG00006: 0.5144121 0.5188810 0.6454853 0.6454948 2.3072672 :EIG00011: 2.3072701 2.3228614 2.8191875 2.8191946 2.8881105 :EIG00016: 3.0178620 3.0178682 3.4286005 3.4286011 3.4527153 :EIG00021: 4.2308505 5.2220909 5.2220915 5.2351816 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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 -3.4064580 -3.3508631 -3.2278177 -3.1956470 -3.1704414 -0.0716468 -0.0437904 0.3730253 0.3752551 0.3792678 0.4687251 0.4694458 0.5135210 0.5153149 0.5197097 0.6455769 0.6456912 ******************************************************** :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 -3.192706 -3.170271 1.00000000 :BAN00007: 7 -0.074952 0.309350 1.00000000 :BAN00008: 8 -0.047118 0.337364 1.00000000 :BAN00009: 9 0.298437 0.385139 1.00000000 :BAN00010: 10 0.308456 0.437270 1.00000000 :BAN00011: 11 0.377658 0.543707 0.99983458 :BAN00012: 12 0.415256 0.546718 0.99915615 :BAN00013: 13 0.459296 0.566722 0.95294216 :BAN00014: 14 0.471467 0.703066 0.80495611 :BAN00015: 15 0.478431 0.706453 0.23108062 :BAN00016: 16 0.517810 0.724376 0.01203640 :BAN00017: 17 0.566338 1.219367 0.00000000 :BAN00018: 18 0.641585 1.233188 0.00000000 :BAN00019: 19 1.058506 1.498943 0.00000000 :BAN00020: 20 1.112660 1.499829 0.00000000 :BAN00021: 21 1.200791 1.499455 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.)= 0.5407965746 :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 = 7.6140 (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 3.1878 4.2000 0.0159 1.0626 2.1253 0.0000 0.8826 0.8116 0.8829 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 2.9926 -3.4002 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: 0.2043 0.1807 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.000697 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106984 :SUM : SUM OF EIGENVALUES = -8.302509726 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. 2.72849 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192706 -3.170271 1.00000000 :BAN00007: 7 -0.074952 0.309350 1.00000000 :BAN00008: 8 -0.047118 0.337364 1.00000000 :BAN00009: 9 0.298437 0.385139 1.00000000 :BAN00010: 10 0.308456 0.437270 1.00000000 :BAN00011: 11 0.377658 0.543707 0.99983458 :BAN00012: 12 0.415256 0.546718 0.99915615 :BAN00013: 13 0.459296 0.566722 0.95294216 :BAN00014: 14 0.471467 0.703066 0.80495611 :BAN00015: 15 0.478431 0.706453 0.23108062 :BAN00016: 16 0.517810 0.724376 0.01203640 :BAN00017: 17 0.566338 1.219367 0.00000000 :BAN00018: 18 0.641585 1.233188 0.00000000 :BAN00019: 19 1.058506 1.498943 0.00000000 :BAN00020: 20 1.112660 1.499829 0.00000000 :BAN00021: 21 1.200791 1.499455 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.)= 0.5407965746 :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: 0.2112 3.2176 1.9256 0.0115 1.0725 2.1453 0.0000 0.2781 0.4568 0.2783 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 2.9915 -3.2205 0.0004 -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 1.9254 0.4302 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.016761 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893022 :SUM : SUM OF EIGENVALUES = -8.511695864 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 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 0.32389 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.32389 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067886111 Ry :2S 001: 2S -59.055477375 Ry :2PP001: 2P* -50.845577499 Ry :2P 001: 2P -49.931362334 Ry :3S 001: 3S -5.867690446 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067515645 Ry :2S 001: 2S -58.963644699 Ry :2PP001: 2P* -50.775989732 Ry :2P 001: 2P -49.859931113 Ry :3S 001: 3S -5.681753813 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 7.211321 0.000000 15215.133881 15222.345202 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.331 0.000 -256.029 -302.360 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492929 DN = 0.523473 TOT = 1.016402 :NTO001: CHARGE SPHERE 1 UP = 13.613446 DN = 11.368882 TOT = 24.982329 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493475 DN = 0.524225 TOT = 1.017700 :OTO001: CHARGE SPHERE 1 UP = 13.612538 DN = 11.369762 TOT = 24.982300 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0009745 DN = 0.0008522 TOT = 0.0018267 :DIS : CHARGE DISTANCE ( 0.000975 for atom 1 spin 1) 0.003653 ****************************************************** * 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 1.340E-04 , 2.526E-02 % :CHARG: CLM CHARGE /ATOM 89.67436 RMS 1.876E-01 , 8.375E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 17 3.00E-01 5.00E+00 3.91E-01 9.92E-01 1.64E+00 4.67E-01 2.48E-05 6.18E-01 18 2.67E-01 1.00E+00 3.82E-01 5.01E-01 2.46E+00 2.20E-03 1.89E-05 6.18E-01 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 1.00E+00 3.82E-01 1.49E-01 2.15E+00 8.15E-03 7.16E-05 6.18E-01 21 1.91E-01 1.00E+00 3.82E-01 7.75E-02 1.60E+00 1.31E-03 1.17E-05 6.18E-01 22 1.89E-01 1.01E+00 3.82E-01 6.43E-02 1.21E+00 1.03E-02 9.26E-05 6.18E-01 23 1.88E-01 9.53E-01 6.12E-03 1.97E-01 1.27E+00 6.43E-02 5.84E-04 6.18E-01 24 1.92E-01 1.02E+00 3.82E-01 1.48E-01 1.01E+00 2.04E-02 1.77E-04 6.18E-01 25 1.92E-01 1.02E+00 3.82E-01 1.63E-01 3.14E-01 3.75E-02 3.34E-04 6.18E-01 26 1.90E-01 9.60E-01 3.82E-01 2.37E-01 3.60E-01 6.20E-02 5.84E-04 6.18E-01 27 1.93E-01 1.01E+00 3.82E-01 1.85E-01 4.19E-01 2.89E-02 2.72E-04 6.18E-01 28 1.93E-01 9.88E-01 3.82E-01 1.50E-01 2.81E-01 2.43E-02 2.43E-04 6.18E-01 29 1.94E-01 -1.00E+00 6.03E-02 -1.00E+01 1.00E+00 1.50E-01 1.56E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.6487E+00 0.6471E+00 0.1819E+01 0.6750E+00 :INFO : Number of Memory Steps 12 Skipping 16 :INFO : SLambda= 0.7575439 Max 0.7575439 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.510879E+00 0.000000E+00 5.012647E+00 1.197259E+01 1.766128E+01 0.000000E+00 2 2.776960E-02 0.000000E+00 3.354506E-02 2.481430E-02 4.695240E-02 0.000000E+00 3 2.209539E-03 0.000000E+00 2.915412E-03 2.454334E-03 4.147421E-03 0.000000E+00 4 5.841017E-05 0.000000E+00 5.326204E-05 8.923867E-05 1.382381E-04 0.000000E+00 5 2.591697E-05 0.000000E+00 1.420706E-05 4.047684E-05 6.457813E-05 0.000000E+00 6 7.329499E-06 0.000000E+00 3.411434E-06 1.148495E-05 1.775763E-05 0.000000E+00 7 1.870595E-07 0.000000E+00 7.963191E-08 9.950212E-07 1.271857E-06 0.000000E+00 8 1.138123E-07 0.000000E+00 4.013977E-08 3.156662E-07 4.040138E-07 0.000000E+00 9 1.833545E-08 0.000000E+00 2.363234E-08 4.938406E-08 7.398683E-08 0.000000E+00 10 3.918747E-09 0.000000E+00 5.853436E-10 7.512880E-09 1.178679E-08 0.000000E+00 11 2.808811E-10 0.000000E+00 8.466160E-11 7.599917E-10 1.137794E-09 0.000000E+00 12 8.007747E-12 0.000000E+00 2.265207E-12 3.707635E-11 4.128747E-11 0.000000E+00 :DLIM : Decreased using Multisecant Shanno-Phua :INFO : Singular value 1.766E+01 Weight 1.000E+00 Projection 6.657E-04 :INFO : Singular value 4.699E-02 Weight 9.994E-01 Projection 6.355E-02 :INFO : Singular value 4.171E-03 Weight 9.239E-01 Projection -2.788E-02 :INFO : Singular value 1.400E-04 Weight 1.349E-02 Projection 1.095E-04 :INFO : Singular value 6.437E-05 Weight 2.883E-03 Projection -1.051E-05 :INFO : Singular value 1.795E-05 Weight 2.247E-04 Projection -1.255E-06 :INFO : Singular value 1.256E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.001E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 7.506E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.164E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.131E-09 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.126E-11 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.94/12 = 24.50 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 4.52E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 3.571E-01 Increment 7.276E-12 Iterations 106 DMIX 0.1607 :INFOA: Angle SubSpace to MSR1 8.13 :DIRM : MEMORY 12/8 RESCALE 108.11 RED 0.95 PRED 0.06 NEXT 0.42 BETA 0.62 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 2.996E-03 |PRATT|= 7.118E-03 ANGLE= 23.4 DEGREES :DIRQ : |MSR1|= 3.594E-03 |PRATT|= 7.510E-03 ANGLE= 9.4 DEGREES :DIRT : |MSR1|= 4.679E-03 |PRATT|= 1.035E-02 ANGLE= 17.4 DEGREES :MIX : MSD1 REGULARIZATION: 1.20E-03 GREED: 0.1999 LMStep 0.56 0.452 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493492 DN = 0.524170 TOT = 1.017661 :CTO001: CHARGE SPHERE 1 UP = 13.613034 DN = 11.369305 TOT = 24.982339 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03068 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24373 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21305 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10678236E-02 1.275E-06 5.001E-06 :PUP002: 0 -1 -1 1.81976149E-04 5.953E-07 1.776E-06 :PUP003: 1 0 -1 1.81887197E-04 5.091E-07 2.098E-06 :PUP004: 1 -1 0 1.80026108E-04 6.628E-07 2.591E-06 :PUP005: 0 0 -2 -1.87433889E-03 -2.350E-07 -8.091E-07 :PUP006: 0 -2 0 -1.87498051E-03 -1.603E-07 -5.491E-07 :PUP007: 2 0 0 -1.87474351E-03 -2.384E-08 -1.167E-07 :PUP008: 1 -1 -2 -3.46222833E-03 -4.187E-07 -1.597E-06 :PUP009: 1 -2 -1 -3.46276270E-03 -3.632E-07 -1.427E-06 :PUP010: 2 -1 -1 -3.46275401E-03 -3.839E-07 -1.408E-06 :PUP011: 0 -2 -2 -3.56354971E-04 -1.973E-07 -6.479E-07 :PUP012: 2 0 -2 -3.56480567E-04 -2.401E-07 -7.081E-07 :PDN001: 0 0 0 1.98463215E-02 -2.211E-06 -3.391E-06 :PDN002: 0 -1 -1 -1.67860966E-03 -1.428E-07 -1.931E-07 :PDN003: 1 0 -1 -1.67765259E-03 4.155E-07 1.348E-06 :PDN004: 1 -1 0 -1.67767581E-03 4.581E-07 1.680E-06 :PDN005: 0 0 -2 -1.64163675E-03 1.099E-06 2.252E-06 :PDN006: 0 -2 0 -1.64113694E-03 1.308E-06 1.989E-06 :PDN007: 2 0 0 -1.64135345E-03 1.210E-06 2.948E-06 :PDN008: 1 -1 -2 -1.51014553E-03 -6.246E-07 -1.958E-06 :PDN009: 1 -2 -1 -1.51049848E-03 -6.154E-07 -1.827E-06 :PDN010: 2 -1 -1 -1.51032820E-03 -4.995E-07 -1.388E-06 :PDN011: 0 -2 -2 -7.19704504E-05 -3.300E-07 -4.335E-07 :PDN012: 2 0 -2 -7.16779022E-05 -1.752E-07 -7.591E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14692893 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|| 1.00 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 = 0.53735E+00 :EFG001: EFG = 0.00243 *10**21 V / m**2 V20 TOT/SRF= 0.00211 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 -0.00122 0.00000 0.00000 -0.00122 0.00000 0.00000 0.00000 -0.00122 0.00000 0.00000 -0.00122 0.00000 0.00000 0.00000 0.00243 0.00000 0.00000 0.00243 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 0.3489795E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2707452E-03 :DEN : DENSITY INTEGRAL = -1069.42638604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22258 -0.22258 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22258 -0.22258 :VZERO:v0,v0c,v0x -0.98925 -0.22258 -0.76667 v5,v5c,v5x -0.98925 -0.22258 -0.76667 :VZERY:v0,v0c,v0x -0.98925 -0.22258 -0.76667 v5,v5c,v5x -0.98925 -0.22258 -0.76667 :VZERX:v0,v0c,v0x -0.98925 -0.22258 -0.76667 v5,v5c,v5x -0.98925 -0.22258 -0.76667 :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 2 156 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: -3.3889167 -3.3884694 -3.3884567 -0.0716655 0.3746977 :EIG00006: 0.3747035 0.3786817 0.4694315 0.4694513 2.2955360 :EIG00011: 2.2955392 2.3127975 2.7811637 2.7811715 2.8219812 :EIG00016: 2.9711825 2.9711901 3.3893182 3.3893190 3.4122694 :EIG00021: 4.1923549 5.1679099 5.1679100 5.1797214 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 123 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: -3.2080657 -3.2075670 -3.2075628 -0.0437779 0.5144918 :EIG00006: 0.5144961 0.5189639 0.6455515 0.6455524 2.3072751 :EIG00011: 2.3072773 2.3228681 2.8192011 2.8192050 2.8881368 :EIG00016: 3.0178828 3.0178853 3.4286341 3.4286358 3.4527481 :EIG00021: 4.2308696 5.2221130 5.2221137 5.2352042 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4389817 -3.4064370 -3.3508297 -3.2277290 -3.1955661 -3.1703446 -0.0716649 -0.0437774 0.3730277 0.3752636 0.3792710 0.4687508 0.4694901 0.5136020 0.5153994 0.5197913 0.6456357 0.6457561 ******************************************************** :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 -3.192610 -3.170175 1.00000000 :BAN00007: 7 -0.074970 0.309347 1.00000000 :BAN00008: 8 -0.047105 0.337365 1.00000000 :BAN00009: 9 0.298441 0.385153 1.00000000 :BAN00010: 10 0.308458 0.437338 1.00000000 :BAN00011: 11 0.377659 0.543714 0.99983598 :BAN00012: 12 0.415281 0.546736 0.99915942 :BAN00013: 13 0.459363 0.566735 0.95297953 :BAN00014: 14 0.471498 0.703159 0.80493887 :BAN00015: 15 0.478496 0.706556 0.23109924 :BAN00016: 16 0.517889 0.724475 0.01198695 :BAN00017: 17 0.566392 1.219349 0.00000000 :BAN00018: 18 0.641649 1.233174 0.00000000 :BAN00019: 19 1.058506 1.498936 0.00000000 :BAN00020: 20 1.112708 1.499817 0.00000000 :BAN00021: 21 1.200781 1.499487 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.)= 0.5408209175 :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 3.1878 4.2001 0.0159 1.0626 2.1253 0.0000 0.8826 0.8116 0.8829 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 2.9926 -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: 0.2043 0.1806 0.1952 0.3162 4.1993 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.002388 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107125 :SUM : SUM OF EIGENVALUES = -8.302298795 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. 2.72857 in Band of energy 0.60566 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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: :BAN00006: 6 -3.192610 -3.170175 1.00000000 :BAN00007: 7 -0.074970 0.309347 1.00000000 :BAN00008: 8 -0.047105 0.337365 1.00000000 :BAN00009: 9 0.298441 0.385153 1.00000000 :BAN00010: 10 0.308458 0.437338 1.00000000 :BAN00011: 11 0.377659 0.543714 0.99983598 :BAN00012: 12 0.415281 0.546736 0.99915942 :BAN00013: 13 0.459363 0.566735 0.95297953 :BAN00014: 14 0.471498 0.703159 0.80493887 :BAN00015: 15 0.478496 0.706556 0.23109924 :BAN00016: 16 0.517889 0.724475 0.01198695 :BAN00017: 17 0.566392 1.219349 0.00000000 :BAN00018: 18 0.641649 1.233174 0.00000000 :BAN00019: 19 1.058506 1.498936 0.00000000 :BAN00020: 20 1.112708 1.499817 0.00000000 :BAN00021: 21 1.200781 1.499487 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.)= 0.5408209175 :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: 0.2112 3.2176 1.9254 0.0115 1.0725 2.1453 0.0000 0.2781 0.4567 0.2783 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 2.9915 -3.2204 0.0004 -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 1.9251 0.4303 0.0112 0.4490 :VZZ001: EFG INSIDE SPHERE 1 = 0.015326 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892873 :SUM : SUM OF EIGENVALUES = -8.511349474 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. 2.39579 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 -512.067782318 Ry :2S 001: 2S -59.055382489 Ry :2PP001: 2P* -50.845478783 Ry :2P 001: 2P -49.931263966 Ry :3S 001: 3S -5.867661487 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067411003 Ry :2S 001: 2S -58.963516808 Ry :2PP001: 2P* -50.775865720 Ry :2P 001: 2P -49.859806803 Ry :3S 001: 3S -5.681657218 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 7.211559 0.000000 15215.132940 15222.344499 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.338 0.000 -256.130 -302.468 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492960 DN = 0.523507 TOT = 1.016467 :NTO001: CHARGE SPHERE 1 UP = 13.613556 DN = 11.368701 TOT = 24.982257 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493492 DN = 0.524170 TOT = 1.017661 :OTO001: CHARGE SPHERE 1 UP = 13.613034 DN = 11.369305 TOT = 24.982339 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0004786 DN = 0.0006911 TOT = 0.0011696 :DIS : CHARGE DISTANCE ( 0.000691 for atom 1 spin 2) 0.002339 ****************************************************** * 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 0.52128 RMS 1.031E-04 , 1.944E-02 % :CHARG: CLM CHARGE /ATOM 89.67440 RMS 1.212E-01 , 5.410E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 19 2.00E-01 1.00E+00 3.82E-01 2.57E-01 3.00E+00 2.49E-03 2.16E-05 6.18E-01 20 1.94E-01 1.00E+00 3.82E-01 1.49E-01 2.15E+00 8.15E-03 7.16E-05 6.18E-01 21 1.91E-01 1.00E+00 3.82E-01 7.75E-02 1.60E+00 1.31E-03 1.17E-05 6.18E-01 22 1.89E-01 1.01E+00 3.82E-01 6.43E-02 1.21E+00 1.03E-02 9.26E-05 6.18E-01 23 1.88E-01 9.53E-01 6.12E-03 1.97E-01 1.27E+00 6.43E-02 5.84E-04 6.18E-01 24 1.92E-01 1.02E+00 3.82E-01 1.48E-01 1.01E+00 2.04E-02 1.77E-04 6.18E-01 25 1.92E-01 1.02E+00 3.82E-01 1.63E-01 3.14E-01 3.75E-02 3.34E-04 6.18E-01 26 1.90E-01 9.60E-01 3.82E-01 2.37E-01 3.60E-01 6.20E-02 5.84E-04 6.18E-01 27 1.93E-01 1.01E+00 3.82E-01 1.85E-01 4.19E-01 2.89E-02 2.72E-04 6.18E-01 28 1.93E-01 9.88E-01 3.82E-01 1.50E-01 2.81E-01 2.43E-02 2.43E-04 6.18E-01 29 1.94E-01 9.47E-01 6.03E-02 4.52E-01 7.58E-01 1.50E-01 1.56E-03 6.18E-01 30 2.00E-01 -1.00E+00 4.24E-01 -1.00E+01 1.00E+00 4.52E-01 4.68E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8870E+00 0.7347E+00 0.1635E+01 0.8907E+00 :INFO : Number of Memory Steps 11 Skipping 18 :INFO : SLambda= 0.4971300 Max 0.4971300 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.660855E+00 0.000000E+00 8.582086E+00 1.091215E+01 1.521471E+01 0.000000E+00 2 8.531796E-02 0.000000E+00 7.170476E-02 8.734428E-02 1.327694E-01 0.000000E+00 3 5.227150E-04 0.000000E+00 8.553234E-04 4.817779E-04 7.447600E-04 0.000000E+00 4 8.840548E-06 0.000000E+00 8.075746E-06 1.227980E-05 1.773023E-05 0.000000E+00 5 3.665908E-06 0.000000E+00 2.238895E-06 4.984125E-06 7.207255E-06 0.000000E+00 6 8.488168E-07 0.000000E+00 4.804806E-07 1.379838E-06 1.781869E-06 0.000000E+00 7 1.616685E-07 0.000000E+00 9.962955E-08 5.889334E-07 6.990153E-07 0.000000E+00 8 2.858003E-08 0.000000E+00 1.011158E-08 5.810494E-08 7.869294E-08 0.000000E+00 9 3.294883E-09 0.000000E+00 3.396693E-09 2.205836E-09 3.419074E-09 0.000000E+00 10 1.378820E-13 0.000000E+00 1.361653E-10 4.278948E-10 3.997893E-10 0.000000E+00 11 1.268333E-10 0.000000E+00 2.861571E-12 2.415397E-11 2.820860E-11 0.000000E+00 :INFO : Singular value 1.521E+01 Weight 1.000E+00 Projection 8.879E-04 :INFO : Singular value 1.328E-01 Weight 9.999E-01 Projection -2.392E-02 :INFO : Singular value 7.467E-04 Weight 3.189E-01 Projection 1.190E-02 :INFO : Singular value 1.786E-05 Weight 2.677E-04 Projection -1.947E-07 :INFO : Singular value 7.271E-06 Weight 4.440E-05 Projection -4.290E-07 :INFO : Singular value 1.899E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 6.468E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.869E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.413E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.988E-10 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.818E-11 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.32/11 = 21.08 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.05E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 11/8 RESCALE 109.91 RED 0.71 PRED 0.42 NEXT 0.39 BETA 0.62 :DIRP : |MSR1|= 3.697E-03 |PRATT|= 5.569E-03 ANGLE= 7.2 DEGREES :DIRQ : |MSR1|= 4.193E-03 |PRATT|= 4.852E-03 ANGLE= 9.8 DEGREES :DIRT : |MSR1|= 5.590E-03 |PRATT|= 7.386E-03 ANGLE= 11.4 DEGREES :MIX : MSD1 REGULARIZATION: 1.09E-03 GREED: 0.2382 Newton 1.00 0.757 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493543 DN = 0.524168 TOT = 1.017711 :CTO001: CHARGE SPHERE 1 UP = 13.613570 DN = 11.368719 TOT = 24.982289 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03063 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24485 :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 2.10709807E-02 3.157E-06 5.000E-06 :PUP002: 0 -1 -1 1.82904500E-04 9.284E-07 1.097E-06 :PUP003: 1 0 -1 1.82796661E-04 9.095E-07 1.370E-06 :PUP004: 1 -1 0 1.81122711E-04 1.097E-06 1.707E-06 :PUP005: 0 0 -2 -1.87480232E-03 -4.634E-07 -6.783E-07 :PUP006: 0 -2 0 -1.87533686E-03 -3.563E-07 -4.936E-07 :PUP007: 2 0 0 -1.87501236E-03 -2.688E-07 -2.513E-07 :PUP008: 1 -1 -2 -3.46314326E-03 -9.149E-07 -1.312E-06 :PUP009: 1 -2 -1 -3.46360959E-03 -8.469E-07 -1.197E-06 :PUP010: 2 -1 -1 -3.46364192E-03 -8.879E-07 -1.194E-06 :PUP011: 0 -2 -2 -3.56702792E-04 -3.478E-07 -4.855E-07 :PUP012: 2 0 -2 -3.56801279E-04 -3.207E-07 -4.767E-07 :PDN001: 0 0 0 1.98460247E-02 -2.969E-07 -2.215E-07 :PDN002: 0 -1 -1 -1.67896853E-03 -3.589E-07 -4.134E-07 :PDN003: 1 0 -1 -1.67759175E-03 6.084E-08 3.794E-07 :PDN004: 1 -1 0 -1.67748497E-03 1.908E-07 6.556E-07 :PDN005: 0 0 -2 -1.64047827E-03 1.158E-06 1.404E-06 :PDN006: 0 -2 0 -1.64011391E-03 1.023E-06 9.343E-07 :PDN007: 2 0 0 -1.63997667E-03 1.377E-06 1.896E-06 :PDN008: 1 -1 -2 -1.51105140E-03 -9.059E-07 -1.361E-06 :PDN009: 1 -2 -1 -1.51134625E-03 -8.478E-07 -1.240E-06 :PDN010: 2 -1 -1 -1.51102051E-03 -6.923E-07 -9.396E-07 :PDN011: 0 -2 -2 -7.22224448E-05 -2.520E-07 -1.829E-07 :PDN012: 2 0 -2 -7.20645033E-05 -3.866E-07 -6.209E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693167 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|| 1.00 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 = 0.00616 *10**21 V / m**2 V20 TOT/SRF= 0.00534 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 -0.00308 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 0.00616 0.00000 0.00000 0.00616 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 0.3488364E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2703346E-03 :DEN : DENSITY INTEGRAL = -1069.42605600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98929 -0.22259 -0.76670 v5,v5c,v5x -0.98929 -0.22259 -0.76670 :VZERY:v0,v0c,v0x -0.98929 -0.22259 -0.76670 v5,v5c,v5x -0.98929 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22258 -0.76670 v5,v5c,v5x -0.98928 -0.22258 -0.76670 :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: -3.3889508 -3.3885102 -3.3884817 -0.0716529 0.3746582 :EIG00006: 0.3746746 0.3786474 0.4694150 0.4694550 2.2955506 :EIG00011: 2.2955557 2.3128133 2.7811740 2.7811896 2.8219865 :EIG00016: 2.9711915 2.9712068 3.3893181 3.3893208 3.4122711 :EIG00021: 4.1923627 5.1679150 5.1679155 5.1797264 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 2 169 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: -3.2080173 -3.2075219 -3.2075106 -0.0437348 0.5145517 :EIG00006: 0.5145591 0.5190255 0.6455774 0.6455895 2.3073180 :EIG00011: 2.3073195 2.3229109 2.8192387 2.8192428 2.8881811 :EIG00016: 3.0179227 3.0179264 3.4286831 3.4286853 3.4527967 :EIG00021: 4.2309151 5.2221624 5.2221631 5.2352536 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390036 -3.4064769 -3.3508546 -3.2276868 -3.1955281 -3.1702924 -0.0716523 -0.0437342 0.3729903 0.3752350 0.3792345 0.4687355 0.4694939 0.5136620 0.5154618 0.5198519 0.6456636 0.6457913 ******************************************************** :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 -3.192558 -3.170122 1.00000000 :BAN00007: 7 -0.074958 0.309320 1.00000000 :BAN00008: 8 -0.047062 0.337333 1.00000000 :BAN00009: 9 0.298414 0.385132 1.00000000 :BAN00010: 10 0.308432 0.437392 1.00000000 :BAN00011: 11 0.377619 0.543666 0.99983857 :BAN00012: 12 0.415272 0.546707 0.99916583 :BAN00013: 13 0.459411 0.566696 0.95304357 :BAN00014: 14 0.471488 0.703220 0.80490913 :BAN00015: 15 0.478539 0.706622 0.23111631 :BAN00016: 16 0.517949 0.724538 0.01192435 :BAN00017: 17 0.566424 1.219356 0.00000000 :BAN00018: 18 0.641682 1.233184 0.00000000 :BAN00019: 19 1.058497 1.498938 0.00000000 :BAN00020: 20 1.112754 1.499818 0.00000000 :BAN00021: 21 1.200780 1.499535 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.)= 0.5408077104 :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 3.1878 4.2004 0.0159 1.0626 2.1253 0.0000 0.8826 0.8116 0.8828 1.6235 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 2.9926 -3.4002 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: 0.2042 0.1806 0.1952 0.3162 4.1997 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.004542 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107361 :SUM : SUM OF EIGENVALUES = -8.302356713 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. 2.72857 in Band of energy 0.60564 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192558 -3.170122 1.00000000 :BAN00007: 7 -0.074958 0.309320 1.00000000 :BAN00008: 8 -0.047062 0.337333 1.00000000 :BAN00009: 9 0.298414 0.385132 1.00000000 :BAN00010: 10 0.308432 0.437392 1.00000000 :BAN00011: 11 0.377619 0.543666 0.99983857 :BAN00012: 12 0.415272 0.546707 0.99916583 :BAN00013: 13 0.459411 0.566696 0.95304357 :BAN00014: 14 0.471488 0.703220 0.80490913 :BAN00015: 15 0.478539 0.706622 0.23111631 :BAN00016: 16 0.517949 0.724538 0.01192435 :BAN00017: 17 0.566424 1.219356 0.00000000 :BAN00018: 18 0.641682 1.233184 0.00000000 :BAN00019: 19 1.058497 1.498938 0.00000000 :BAN00020: 20 1.112754 1.499818 0.00000000 :BAN00021: 21 1.200780 1.499535 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.)= 0.5408077104 :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: 0.2112 3.2176 1.9253 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3855 1.9248 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014331 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892637 :SUM : SUM OF EIGENVALUES = -8.511188352 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. 2.39576 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 -512.067865404 Ry :2S 001: 2S -59.055433047 Ry :2PP001: 2P* -50.845531576 Ry :2P 001: 2P -49.931316562 Ry :3S 001: 3S -5.867696554 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067493135 Ry :2S 001: 2S -58.963527213 Ry :2PP001: 2P* -50.775887818 Ry :2P 001: 2P -49.859827911 Ry :3S 001: 3S -5.681608437 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 7.211371 0.000000 15215.134181 15222.345552 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.385 0.000 -256.250 -302.635 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492932 DN = 0.523487 TOT = 1.016419 :NTO001: CHARGE SPHERE 1 UP = 13.613819 DN = 11.368484 TOT = 24.982303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493543 DN = 0.524168 TOT = 1.017711 :OTO001: CHARGE SPHERE 1 UP = 13.613570 DN = 11.368719 TOT = 24.982289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002599 DN = 0.0002621 TOT = 0.0005220 :DIS : CHARGE DISTANCE ( 0.000262 for atom 1 spin 2) 0.001044 ****************************************************** * 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 3.254E-05 , 6.133E-03 % :CHARG: CLM CHARGE /ATOM 89.67434 RMS 5.000E-02 , 2.232E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 21 1.91E-01 1.00E+00 3.82E-01 7.75E-02 1.60E+00 1.31E-03 1.17E-05 6.18E-01 22 1.89E-01 1.01E+00 3.82E-01 6.43E-02 1.21E+00 1.03E-02 9.26E-05 6.18E-01 23 1.88E-01 9.53E-01 6.12E-03 1.97E-01 1.27E+00 6.43E-02 5.84E-04 6.18E-01 24 1.92E-01 1.02E+00 3.82E-01 1.48E-01 1.01E+00 2.04E-02 1.77E-04 6.18E-01 25 1.92E-01 1.02E+00 3.82E-01 1.63E-01 3.14E-01 3.75E-02 3.34E-04 6.18E-01 26 1.90E-01 9.60E-01 3.82E-01 2.37E-01 3.60E-01 6.20E-02 5.84E-04 6.18E-01 27 1.93E-01 1.01E+00 3.82E-01 1.85E-01 4.19E-01 2.89E-02 2.72E-04 6.18E-01 28 1.93E-01 9.88E-01 3.82E-01 1.50E-01 2.81E-01 2.43E-02 2.43E-04 6.18E-01 29 1.94E-01 9.47E-01 6.03E-02 4.52E-01 7.58E-01 1.50E-01 1.56E-03 6.18E-01 30 2.00E-01 7.08E-01 4.24E-01 1.05E+00 4.97E-01 4.52E-01 4.68E-03 6.18E-01 31 2.38E-01 -1.00E+00 3.90E-01 -1.00E+01 1.00E+00 7.57E-01 5.59E-03 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1215E+01 0.7597E+00 0.1742E+01 0.1248E+01 :INFO : Number of Memory Steps 10 Skipping 20 :INFO : SLambda= 0.7915697 Max 0.7915697 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.136131E+01 0.000000E+00 1.454586E+01 9.336800E+00 1.832449E+01 0.000000E+00 2 3.634919E-01 0.000000E+00 2.046063E-01 6.628510E-01 9.561502E-01 0.000000E+00 3 3.098441E-04 0.000000E+00 5.666279E-04 3.099491E-04 5.570686E-04 0.000000E+00 4 2.009587E-05 0.000000E+00 8.840075E-06 3.462803E-05 5.924038E-05 0.000000E+00 5 3.175084E-06 0.000000E+00 3.233228E-06 3.133267E-06 5.681845E-06 0.000000E+00 6 9.164576E-07 0.000000E+00 8.565625E-07 1.074182E-06 1.819622E-06 0.000000E+00 7 5.649855E-08 0.000000E+00 1.100454E-07 3.553574E-07 3.049525E-07 0.000000E+00 8 2.883391E-08 0.000000E+00 8.939721E-09 6.129072E-08 9.888017E-08 0.000000E+00 9 6.836270E-09 0.000000E+00 2.047025E-09 3.170326E-09 2.230765E-10 0.000000E+00 10 6.013407E-11 0.000000E+00 7.548464E-11 2.432038E-10 7.125085E-09 0.000000E+00 :INFO : Singular value 1.832E+01 Weight 1.000E+00 Projection 8.578E-04 :INFO : Singular value 9.564E-01 Weight 1.000E+00 Projection -6.658E-04 :INFO : Singular value 5.634E-04 Weight 2.669E-01 Projection -7.060E-03 :INFO : Singular value 5.919E-05 Weight 4.003E-03 Projection -2.204E-04 :INFO : Singular value 5.694E-06 Weight 3.719E-05 Projection 7.996E-07 :INFO : Singular value 1.824E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.291E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.007E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.490E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.194E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.27/10 = 22.71 % :TRUST: Step 2.38E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 10/8 RESCALE 111.22 RED 0.36 PRED 0.39 NEXT 0.17 :DIRP : |MSR1|= 2.039E-03 |PRATT|= 1.778E-03 ANGLE= 10.1 DEGREES :DIRQ : |MSR1|= 2.732E-03 |PRATT|= 2.001E-03 ANGLE= 9.2 DEGREES :DIRT : |MSR1|= 3.409E-03 |PRATT|= 2.677E-03 ANGLE= 10.7 DEGREES :MIX : MSE1 REGULARIZATION: 9.34E-04 GREED: 0.3000 Newton 1.00 1.273 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493556 DN = 0.524147 TOT = 1.017703 :CTO001: CHARGE SPHERE 1 UP = 13.613943 DN = 11.368354 TOT = 24.982297 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03059 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24559 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21500 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10722028E-02 1.222E-06 1.076E-06 :PUP002: 0 -1 -1 1.83497846E-04 5.933E-07 5.612E-07 :PUP003: 1 0 -1 1.83387090E-04 5.904E-07 7.032E-07 :PUP004: 1 -1 0 1.81836031E-04 7.133E-07 8.418E-07 :PUP005: 0 0 -2 -1.87503302E-03 -2.307E-07 -2.192E-07 :PUP006: 0 -2 0 -1.87549589E-03 -1.590E-07 -1.370E-07 :PUP007: 2 0 0 -1.87511538E-03 -1.030E-07 -5.941E-08 :PUP008: 1 -1 -2 -3.46359954E-03 -4.563E-07 -4.551E-07 :PUP009: 1 -2 -1 -3.46402108E-03 -4.115E-07 -4.072E-07 :PUP010: 2 -1 -1 -3.46407923E-03 -4.373E-07 -4.096E-07 :PUP011: 0 -2 -2 -3.56919869E-04 -2.171E-07 -2.188E-07 :PUP012: 2 0 -2 -3.57000161E-04 -1.989E-07 -1.957E-07 :PDN001: 0 0 0 1.98450466E-02 -9.781E-07 -8.341E-07 :PDN002: 0 -1 -1 -1.67912048E-03 -1.519E-07 -5.219E-09 :PDN003: 1 0 -1 -1.67750975E-03 8.200E-08 1.949E-07 :PDN004: 1 -1 0 -1.67731264E-03 1.723E-07 3.332E-07 :PDN005: 0 0 -2 -1.63965651E-03 8.218E-07 6.349E-07 :PDN006: 0 -2 0 -1.63941929E-03 6.946E-07 2.993E-07 :PDN007: 2 0 0 -1.63901224E-03 9.644E-07 8.519E-07 :PDN008: 1 -1 -2 -1.51157380E-03 -5.224E-07 -5.231E-07 :PDN009: 1 -2 -1 -1.51182672E-03 -4.805E-07 -4.570E-07 :PDN010: 2 -1 -1 -1.51139961E-03 -3.791E-07 -3.324E-07 :PDN011: 0 -2 -2 -7.23676618E-05 -1.452E-07 -2.210E-08 :PDN012: 2 0 -2 -7.23251838E-05 -2.607E-07 -3.124E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693319 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|| 1.00 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 = 0.00841 *10**21 V / m**2 V20 TOT/SRF= 0.00729 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 -0.00421 0.00000 0.00000 -0.00421 0.00000 0.00000 0.00000 -0.00421 0.00000 0.00000 -0.00421 0.00000 0.00000 0.00000 0.00841 0.00000 0.00000 0.00841 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 0.3487431E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700712E-03 :DEN : DENSITY INTEGRAL = -1069.42611925 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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 1 125 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: -3.3889655 -3.3885285 -3.3884903 -0.0716594 0.3746350 :EIG00006: 0.3746583 0.3786276 0.4694082 0.4694611 2.2955439 :EIG00011: 2.2955502 2.3128072 2.7811672 2.7811877 2.8219791 :EIG00016: 2.9711843 2.9712045 3.3893066 3.3893106 3.4122606 :EIG00021: 4.1923553 5.1679069 5.1679076 5.1797184 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 128 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: -3.2079776 -3.2074843 -3.2074685 -0.0437215 0.5145931 :EIG00006: 0.5146023 0.5190679 0.6455980 0.6456173 2.3073295 :EIG00011: 2.3073312 2.3229223 2.8192483 2.8192546 2.8881992 :EIG00016: 3.0179356 3.0179419 3.4287045 3.4287069 3.4528177 :EIG00021: 4.2309323 5.2221831 5.2221838 5.2352745 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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 -3.4064948 -3.3508630 -3.2276512 -3.1954951 -3.1702503 -0.0716588 -0.0437209 0.3729684 0.3752189 0.3792133 0.4687296 0.4695000 0.5137034 0.5155046 0.5198938 0.6456853 0.6458179 ******************************************************** :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 -3.192516 -3.170080 1.00000000 :BAN00007: 7 -0.074964 0.309301 1.00000000 :BAN00008: 8 -0.047049 0.337313 1.00000000 :BAN00009: 9 0.298397 0.385121 1.00000000 :BAN00010: 10 0.308415 0.437426 1.00000000 :BAN00011: 11 0.377596 0.543641 0.99984006 :BAN00012: 12 0.415268 0.546694 0.99916943 :BAN00013: 13 0.459443 0.566677 0.95308235 :BAN00014: 14 0.471485 0.703265 0.80489412 :BAN00015: 15 0.478569 0.706671 0.23112957 :BAN00016: 16 0.517990 0.724586 0.01188447 :BAN00017: 17 0.566446 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233177 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112779 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499556 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.)= 0.5408023546 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.005935 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107501 :SUM : SUM OF EIGENVALUES = -8.302377599 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192516 -3.170080 1.00000000 :BAN00007: 7 -0.074964 0.309301 1.00000000 :BAN00008: 8 -0.047049 0.337313 1.00000000 :BAN00009: 9 0.298397 0.385121 1.00000000 :BAN00010: 10 0.308415 0.437426 1.00000000 :BAN00011: 11 0.377596 0.543641 0.99984006 :BAN00012: 12 0.415268 0.546694 0.99916943 :BAN00013: 13 0.459443 0.566677 0.95308235 :BAN00014: 14 0.471485 0.703265 0.80489412 :BAN00015: 15 0.478569 0.706671 0.23112957 :BAN00016: 16 0.517990 0.724586 0.01188447 :BAN00017: 17 0.566446 1.219347 0.00000000 :BAN00018: 18 0.641708 1.233177 0.00000000 :BAN00019: 19 1.058485 1.498930 0.00000000 :BAN00020: 20 1.112779 1.499808 0.00000000 :BAN00021: 21 1.200769 1.499556 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.)= 0.5408023546 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.013708 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892500 :SUM : SUM OF EIGENVALUES = -8.511063267 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. 2.39583 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 -512.067896049 Ry :2S 001: 2S -59.055444063 Ry :2PP001: 2P* -50.845543651 Ry :2P 001: 2P -49.931328548 Ry :3S 001: 3S -5.867710543 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067523131 Ry :2S 001: 2S -58.963511839 Ry :2PP001: 2P* -50.775879711 Ry :2P 001: 2P -49.859819194 Ry :3S 001: 3S -5.681567431 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 7.211363 0.000000 15215.134672 15222.346035 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.407 0.000 -256.329 -302.736 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523490 TOT = 1.016418 :NTO001: CHARGE SPHERE 1 UP = 13.613963 DN = 11.368343 TOT = 24.982306 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493556 DN = 0.524147 TOT = 1.017703 :OTO001: CHARGE SPHERE 1 UP = 13.613943 DN = 11.368354 TOT = 24.982297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000324 DN = 0.0000287 TOT = 0.0000611 :DIS : CHARGE DISTANCE ( 0.000032 for atom 1 spin 1) 0.000122 ****************************************************** * 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 5.487E-06 , 1.034E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 5.221E-03 , 2.331E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 23 1.88E-01 9.53E-01 6.12E-03 1.97E-01 1.27E+00 6.43E-02 5.84E-04 6.18E-01 24 1.92E-01 1.02E+00 3.82E-01 1.48E-01 1.01E+00 2.04E-02 1.77E-04 6.18E-01 25 1.92E-01 1.02E+00 3.82E-01 1.63E-01 3.14E-01 3.75E-02 3.34E-04 6.18E-01 26 1.90E-01 9.60E-01 3.82E-01 2.37E-01 3.60E-01 6.20E-02 5.84E-04 6.18E-01 27 1.93E-01 1.01E+00 3.82E-01 1.85E-01 4.19E-01 2.89E-02 2.72E-04 6.18E-01 28 1.93E-01 9.88E-01 3.82E-01 1.50E-01 2.81E-01 2.43E-02 2.43E-04 6.18E-01 29 1.94E-01 9.47E-01 6.03E-02 4.52E-01 7.58E-01 1.50E-01 1.56E-03 6.18E-01 30 2.00E-01 7.08E-01 4.24E-01 1.05E+00 4.97E-01 4.52E-01 4.68E-03 6.18E-01 31 2.38E-01 3.60E-01 3.90E-01 2.38E+00 7.92E-01 7.57E-01 5.59E-03 6.18E-01 32 3.00E-01 -1.00E+00 1.67E-01 -1.00E+01 1.00E+00 1.27E+00 3.41E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1253E+01 0.7580E+00 0.1686E+01 0.1274E+01 :INFO : Number of Memory Steps 9 Skipping 22 :INFO : SLambda= 1.1873545 Max 1.1873545 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.080835E+01 0.000000E+00 1.401880E+01 8.638506E+00 2.147107E+01 0.000000E+00 2 1.783494E-01 0.000000E+00 9.729777E-02 3.590489E-01 5.719123E-01 0.000000E+00 3 3.647328E-03 0.000000E+00 5.922295E-03 2.384260E-03 6.391722E-03 0.000000E+00 4 1.983607E-05 0.000000E+00 7.799963E-06 5.600447E-05 8.603540E-05 0.000000E+00 5 3.279242E-06 0.000000E+00 3.700704E-06 2.937786E-06 6.982505E-06 0.000000E+00 6 1.610009E-06 0.000000E+00 1.699698E-06 1.588341E-06 3.495129E-06 0.000000E+00 7 4.624788E-07 0.000000E+00 4.295977E-07 5.503512E-07 1.109339E-06 0.000000E+00 8 3.901525E-08 0.000000E+00 7.943046E-09 1.827991E-07 2.019314E-07 0.000000E+00 9 3.390624E-11 0.000000E+00 8.307955E-11 5.066860E-10 4.233384E-10 0.000000E+00 :INFO : Singular value 2.147E+01 Weight 1.000E+00 Projection 2.910E-06 :INFO : Singular value 5.737E-01 Weight 1.000E+00 Projection 1.517E-04 :INFO : Singular value 6.383E-03 Weight 9.820E-01 Projection 6.786E-03 :INFO : Singular value 8.821E-05 Weight 1.032E-02 Projection 1.438E-04 :INFO : Singular value 7.098E-06 Weight 6.752E-05 Projection 1.719E-06 :INFO : Singular value 3.494E-06 Weight 1.636E-05 Projection 1.020E-07 :INFO : Singular value 1.130E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.908E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.214E-10 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.99/9 = 33.25 % :TRUST: Step 3.06E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 9/8 RESCALE 108.61 RED 0.14 PRED 0.17 NEXT 0.33 :DIRP : |MSR1|= 5.546E-04 |PRATT|= 2.928E-04 ANGLE= 27.5 DEGREES :DIRQ : |MSR1|= 2.832E-04 |PRATT|= 2.090E-04 ANGLE= 13.1 DEGREES :DIRT : |MSR1|= 6.227E-04 |PRATT|= 3.597E-04 ANGLE= 25.8 DEGREES :MIX : MSE1 REGULARIZATION: 8.64E-04 GREED: 0.3000 Newton 1.00 1.731 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493540 DN = 0.524143 TOT = 1.017683 :CTO001: CHARGE SPHERE 1 UP = 13.613983 DN = 11.368334 TOT = 24.982317 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24565 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10717317E-02 -4.711E-07 -2.107E-07 :PUP002: 0 -1 -1 1.83636536E-04 1.387E-07 1.146E-07 :PUP003: 1 0 -1 1.83579452E-04 1.924E-07 1.672E-07 :PUP004: 1 -1 0 1.82036775E-04 2.007E-07 1.745E-07 :PUP005: 0 0 -2 -1.87502131E-03 1.172E-08 -8.136E-09 :PUP006: 0 -2 0 -1.87546820E-03 2.769E-08 5.525E-09 :PUP007: 2 0 0 -1.87512106E-03 -5.677E-09 -2.291E-08 :PUP008: 1 -1 -2 -3.46361076E-03 -1.122E-08 -4.587E-08 :PUP009: 1 -2 -1 -3.46402815E-03 -7.075E-09 -4.234E-08 :PUP010: 2 -1 -1 -3.46409415E-03 -1.492E-08 -4.832E-08 :PUP011: 0 -2 -2 -3.56972754E-04 -5.289E-08 -4.724E-08 :PUP012: 2 0 -2 -3.57014846E-04 -1.468E-08 -1.452E-08 :PDN001: 0 0 0 1.98448350E-02 -2.116E-07 -1.142E-08 :PDN002: 0 -1 -1 -1.67908325E-03 3.723E-08 5.263E-08 :PDN003: 1 0 -1 -1.67761678E-03 -1.070E-07 -9.240E-08 :PDN004: 1 -1 0 -1.67737077E-03 -5.813E-08 -4.936E-08 :PDN005: 0 0 -2 -1.63957109E-03 8.542E-08 4.866E-08 :PDN006: 0 -2 0 -1.63956448E-03 -1.452E-07 -1.612E-07 :PDN007: 2 0 0 -1.63887222E-03 1.400E-07 8.841E-08 :PDN008: 1 -1 -2 -1.51158503E-03 -1.124E-08 -2.948E-08 :PDN009: 1 -2 -1 -1.51180826E-03 1.846E-08 -2.854E-09 :PDN010: 2 -1 -1 -1.51136690E-03 3.272E-08 7.477E-09 :PDN011: 0 -2 -2 -7.22868630E-05 8.080E-08 7.038E-08 :PDN012: 2 0 -2 -7.24349655E-05 -1.098E-07 -9.746E-08 :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 --------- :ITE071: 71. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = 0.00779 *10**21 V / m**2 V20 TOT/SRF= 0.00675 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 -0.00389 0.00000 0.00000 -0.00389 0.00000 0.00000 0.00000 -0.00389 0.00000 0.00000 -0.00389 0.00000 0.00000 0.00000 0.00779 0.00000 0.00000 0.00779 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 0.3487525E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700701E-03 :DEN : DENSITY INTEGRAL = -1069.42597846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98929 -0.22259 -0.76671 v5,v5c,v5x -0.98929 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98929 -0.22259 -0.76670 v5,v5c,v5x -0.98929 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98927 -0.22257 -0.76671 v5,v5c,v5x -0.98927 -0.22257 -0.76671 :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 1 124 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: -3.3889685 -3.3885317 -3.3884929 -0.0716650 0.3746307 :EIG00006: 0.3746555 0.3786241 0.4694059 0.4694579 2.2955387 :EIG00011: 2.2955442 2.3128016 2.7811619 2.7811819 2.8219736 :EIG00016: 2.9711789 2.9711988 3.3893009 3.3893054 3.4122551 :EIG00021: 4.1923501 5.1679016 5.1679025 5.1797133 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 127 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: -3.2079745 -3.2074806 -3.2074661 -0.0437288 0.5145953 :EIG00006: 0.5146027 0.5190692 0.6455990 0.6456182 2.3073212 :EIG00011: 2.3073233 2.3229141 2.8192409 2.8192473 2.8881937 :EIG00016: 3.0179292 3.0179353 3.4286988 3.4287005 3.4528116 :EIG00021: 4.2309259 5.2221774 5.2221780 5.2352688 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390122 -3.4064978 -3.3508657 -3.2276494 -3.1954910 -3.1702480 -0.0716644 -0.0437283 0.3729644 0.3752161 0.3792094 0.4687274 0.4694968 0.5137050 0.5155052 0.5198954 0.6456863 0.6458188 ******************************************************** :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 -0.074970 0.309297 1.00000000 :BAN00008: 8 -0.047056 0.337308 1.00000000 :BAN00009: 9 0.298394 0.385119 1.00000000 :BAN00010: 10 0.308411 0.437425 1.00000000 :BAN00011: 11 0.377592 0.543637 0.99984011 :BAN00012: 12 0.415266 0.546693 0.99916935 :BAN00013: 13 0.459442 0.566674 0.95308148 :BAN00014: 14 0.471483 0.703269 0.80489009 :BAN00015: 15 0.478568 0.706672 0.23112953 :BAN00016: 16 0.517992 0.724588 0.01188052 :BAN00017: 17 0.566446 1.219341 0.00000000 :BAN00018: 18 0.641709 1.233172 0.00000000 :BAN00019: 19 1.058480 1.498924 0.00000000 :BAN00020: 20 1.112776 1.499803 0.00000000 :BAN00021: 21 1.200764 1.499551 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.)= 0.5407990696 :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 3.1878 4.2004 0.0159 1.0626 2.1253 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006097 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107501 :SUM : SUM OF EIGENVALUES = -8.302404567 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. 2.72861 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192514 -3.170078 1.00000000 :BAN00007: 7 -0.074970 0.309297 1.00000000 :BAN00008: 8 -0.047056 0.337308 1.00000000 :BAN00009: 9 0.298394 0.385119 1.00000000 :BAN00010: 10 0.308411 0.437425 1.00000000 :BAN00011: 11 0.377592 0.543637 0.99984011 :BAN00012: 12 0.415266 0.546693 0.99916935 :BAN00013: 13 0.459442 0.566674 0.95308148 :BAN00014: 14 0.471483 0.703269 0.80489009 :BAN00015: 15 0.478568 0.706672 0.23112953 :BAN00016: 16 0.517992 0.724588 0.01188052 :BAN00017: 17 0.566446 1.219341 0.00000000 :BAN00018: 18 0.641709 1.233172 0.00000000 :BAN00019: 19 1.058480 1.498924 0.00000000 :BAN00020: 20 1.112776 1.499803 0.00000000 :BAN00021: 21 1.200764 1.499551 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.)= 0.5407990696 :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 = 5.3689 (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 3.2176 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3855 1.9246 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014017 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892492 :SUM : SUM OF EIGENVALUES = -8.511065464 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. 2.39587 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 -512.067917438 Ry :2S 001: 2S -59.055453540 Ry :2PP001: 2P* -50.845554579 Ry :2P 001: 2P -49.931339349 Ry :3S 001: 3S -5.867713334 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067544465 Ry :2S 001: 2S -58.963518403 Ry :2PP001: 2P* -50.775888433 Ry :2P 001: 2P -49.859827730 Ry :3S 001: 3S -5.681564020 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 7.211387 0.000000 15215.134916 15222.346303 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.412 0.000 -256.334 -302.746 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492930 DN = 0.523496 TOT = 1.016426 :NTO001: CHARGE SPHERE 1 UP = 13.613961 DN = 11.368328 TOT = 24.982289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493540 DN = 0.524143 TOT = 1.017683 :OTO001: CHARGE SPHERE 1 UP = 13.613983 DN = 11.368334 TOT = 24.982317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000258 DN = 0.0000110 TOT = 0.0000368 :DIS : CHARGE DISTANCE ( 0.000026 for atom 1 spin 1) 0.000074 ****************************************************** * 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 1.351E-05 , 2.547E-03 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 1.833E-03 , 8.182E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 25 1.92E-01 1.02E+00 3.82E-01 1.63E-01 3.14E-01 3.75E-02 3.34E-04 6.18E-01 26 1.90E-01 9.60E-01 3.82E-01 2.37E-01 3.60E-01 6.20E-02 5.84E-04 6.18E-01 27 1.93E-01 1.01E+00 3.82E-01 1.85E-01 4.19E-01 2.89E-02 2.72E-04 6.18E-01 28 1.93E-01 9.88E-01 3.82E-01 1.50E-01 2.81E-01 2.43E-02 2.43E-04 6.18E-01 29 1.94E-01 9.47E-01 6.03E-02 4.52E-01 7.58E-01 1.50E-01 1.56E-03 6.18E-01 30 2.00E-01 7.08E-01 4.24E-01 1.05E+00 4.97E-01 4.52E-01 4.68E-03 6.18E-01 31 2.38E-01 3.60E-01 3.90E-01 2.38E+00 7.92E-01 7.57E-01 5.59E-03 6.18E-01 32 3.00E-01 1.36E-01 1.67E-01 3.06E+00 1.19E+00 1.27E+00 3.41E-03 1.00E+00 33 3.00E-01 -1.00E+00 3.33E-01 -1.00E+01 1.00E+00 1.73E+00 6.23E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1215E+01 0.1017E+01 0.1727E+01 0.1291E+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : SLambda= 0.9792538 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 8.528757E+00 0.000000E+00 1.125379E+01 6.756367E+00 1.510318E+01 0.000000E+00 2 7.196325E-01 0.000000E+00 5.008469E-01 1.184365E+00 1.889706E+00 0.000000E+00 3 6.069365E-02 0.000000E+00 5.944013E-02 5.915571E-02 1.229250E-01 0.000000E+00 4 5.550237E-05 0.000000E+00 2.948350E-05 1.058146E-04 1.959356E-04 0.000000E+00 5 4.429751E-06 0.000000E+00 4.089011E-06 5.867115E-06 9.928295E-06 0.000000E+00 6 1.071726E-09 0.000000E+00 5.213356E-07 3.705640E-07 2.415330E-09 0.000000E+00 7 2.029155E-07 6.260866E-08 8.002443E-08 1.265872E-07 4.405561E-07 9.970915E-11 8 2.029155E-07 -6.260866E-08 9.571609E-10 1.206245E-09 4.405561E-07 -9.970915E-11 :INFO : Singular value 1.510E+01 Weight 1.000E+00 Projection -3.010E-05 :INFO : Singular value 1.891E+00 Weight 1.000E+00 Projection -5.310E-04 :INFO : Singular value 1.230E-01 Weight 1.000E+00 Projection -7.722E-04 :INFO : Singular value 1.991E-04 Weight 7.990E-02 Projection -4.363E-04 :INFO : Singular value 1.019E-05 Weight 2.273E-04 Projection -1.306E-06 :INFO : Singular value 5.855E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.178E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.415E-09 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.08/8 = 38.50 % :DLIM : Beta Active 7.236E-01 :TRUST: Step 1.63E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 95.55 RED 1.93 PRED 0.33 NEXT 0.29 BETA 0.72 :DIRP : |MSR1|= 2.463E-04 |PRATT|= 6.344E-04 ANGLE= 4.6 DEGREES :DIRQ : |MSR1|= 1.983E-05 |PRATT|= 7.337E-05 ANGLE= 45.8 DEGREES :DIRT : |MSR1|= 2.471E-04 |PRATT|= 6.386E-04 ANGLE= 6.6 DEGREES :MIX : MSE1 REGULARIZATION: 6.76E-04 GREED: 0.2715 Newton 1.00 0.387 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493545 DN = 0.524148 TOT = 1.017693 :CTO001: CHARGE SPHERE 1 UP = 13.613977 DN = 11.368330 TOT = 24.982307 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24565 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719266E-02 1.949E-07 5.098E-07 :PUP002: 0 -1 -1 1.83644164E-04 7.628E-09 -3.255E-08 :PUP003: 1 0 -1 1.83588096E-04 8.644E-09 -2.760E-08 :PUP004: 1 -1 0 1.82043456E-04 6.681E-09 -3.457E-08 :PUP005: 0 0 -2 -1.87503854E-03 -1.724E-08 -3.584E-08 :PUP006: 0 -2 0 -1.87548548E-03 -1.728E-08 -3.575E-08 :PUP007: 2 0 0 -1.87514044E-03 -1.938E-08 -4.001E-08 :PUP008: 1 -1 -2 -3.46364788E-03 -3.712E-08 -6.849E-08 :PUP009: 1 -2 -1 -3.46406563E-03 -3.748E-08 -6.962E-08 :PUP010: 2 -1 -1 -3.46413199E-03 -3.784E-08 -6.971E-08 :PUP011: 0 -2 -2 -3.56976659E-04 -3.905E-09 -3.081E-09 :PUP012: 2 0 -2 -3.57017183E-04 -2.337E-09 -4.526E-10 :PDN001: 0 0 0 1.98450441E-02 2.091E-07 5.326E-07 :PDN002: 0 -1 -1 -1.67910144E-03 -1.818E-08 -8.078E-08 :PDN003: 1 0 -1 -1.67762946E-03 -1.268E-08 -6.349E-08 :PDN004: 1 -1 0 -1.67738377E-03 -1.300E-08 -6.600E-08 :PDN005: 0 0 -2 -1.63959217E-03 -2.108E-08 -4.762E-08 :PDN006: 0 -2 0 -1.63958162E-03 -1.714E-08 -2.963E-08 :PDN007: 2 0 0 -1.63888959E-03 -1.737E-08 -3.689E-08 :PDN008: 1 -1 -2 -1.51160250E-03 -1.746E-08 -2.606E-08 :PDN009: 1 -2 -1 -1.51182584E-03 -1.758E-08 -2.688E-08 :PDN010: 2 -1 -1 -1.51138474E-03 -1.784E-08 -2.838E-08 :PDN011: 0 -2 -2 -7.22874861E-05 -6.231E-10 -1.003E-10 :PDN012: 2 0 -2 -7.24356291E-05 -6.636E-10 3.922E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693686 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|| 1.00 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 = 0.00782 *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 0.00782 0.00000 0.00000 0.00782 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 0.3487535E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700706E-03 :DEN : DENSITY INTEGRAL = -1069.42606397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76670 v5,v5c,v5x -0.98930 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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: -3.3889660 -3.3885292 -3.3884903 -0.0716605 0.3746336 :EIG00006: 0.3746584 0.3786270 0.4694087 0.4694607 2.2955432 :EIG00011: 2.2955488 2.3128061 2.7811664 2.7811865 2.8219780 :EIG00016: 2.9711834 2.9712034 3.3893051 3.3893096 3.4122594 :EIG00021: 4.1923548 5.1679067 5.1679076 5.1797184 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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 1 129 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: -3.2079721 -3.2074782 -3.2074637 -0.0437246 0.5145981 :EIG00006: 0.5146054 0.5190719 0.6456018 0.6456209 2.3073255 :EIG00011: 2.3073276 2.3229185 2.8192452 2.8192516 2.8881979 :EIG00016: 3.0179335 3.0179395 3.4287028 3.4287045 3.4528156 :EIG00021: 4.2309303 5.2221822 5.2221828 5.2352736 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390097 -3.4064953 -3.3508631 -3.2276470 -3.1954886 -3.1702456 -0.0716599 -0.0437240 0.3729673 0.3752190 0.3792123 0.4687301 0.4694996 0.5137077 0.5155079 0.5198982 0.6456891 0.6458216 ******************************************************** :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 -0.074965 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337311 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308414 0.437428 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984018 :BAN00012: 12 0.415269 0.546695 0.99916954 :BAN00013: 13 0.459445 0.566676 0.95308454 :BAN00014: 14 0.471486 0.703271 0.80489389 :BAN00015: 15 0.478571 0.706674 0.23113074 :BAN00016: 16 0.517995 0.724591 0.01188113 :BAN00017: 17 0.566449 1.219345 0.00000000 :BAN00018: 18 0.641712 1.233176 0.00000000 :BAN00019: 19 1.058484 1.498928 0.00000000 :BAN00020: 20 1.112780 1.499807 0.00000000 :BAN00021: 21 1.200768 1.499554 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.)= 0.5408025043 :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 3.1878 4.2004 0.0159 1.0626 2.1253 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006105 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107507 :SUM : SUM OF EIGENVALUES = -8.302377002 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192512 -3.170076 1.00000000 :BAN00007: 7 -0.074965 0.309300 1.00000000 :BAN00008: 8 -0.047052 0.337311 1.00000000 :BAN00009: 9 0.298397 0.385122 1.00000000 :BAN00010: 10 0.308414 0.437428 1.00000000 :BAN00011: 11 0.377595 0.543640 0.99984018 :BAN00012: 12 0.415269 0.546695 0.99916954 :BAN00013: 13 0.459445 0.566676 0.95308454 :BAN00014: 14 0.471486 0.703271 0.80489389 :BAN00015: 15 0.478571 0.706674 0.23113074 :BAN00016: 16 0.517995 0.724591 0.01188113 :BAN00017: 17 0.566449 1.219345 0.00000000 :BAN00018: 18 0.641712 1.233176 0.00000000 :BAN00019: 19 1.058484 1.498928 0.00000000 :BAN00020: 20 1.112780 1.499807 0.00000000 :BAN00021: 21 1.200768 1.499554 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.)= 0.5408025043 :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 = 5.3689 (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 3.2176 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9246 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014023 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892492 :SUM : SUM OF EIGENVALUES = -8.511047949 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. 2.39586 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 -512.067912256 Ry :2S 001: 2S -59.055449923 Ry :2PP001: 2P* -50.845550746 Ry :2P 001: 2P -49.931335535 Ry :3S 001: 3S -5.867710878 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067539292 Ry :2S 001: 2S -58.963514800 Ry :2PP001: 2P* -50.775884611 Ry :2P 001: 2P -49.859823928 Ry :3S 001: 3S -5.681561676 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 7.211380 0.000000 15215.134888 15222.346268 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.412 0.000 -256.334 -302.746 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492929 DN = 0.523495 TOT = 1.016424 :NTO001: CHARGE SPHERE 1 UP = 13.613970 DN = 11.368330 TOT = 24.982300 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493545 DN = 0.524148 TOT = 1.017693 :OTO001: CHARGE SPHERE 1 UP = 13.613977 DN = 11.368330 TOT = 24.982307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000116 DN = 0.0000064 TOT = 0.0000180 :DIS : CHARGE DISTANCE ( 0.000012 for atom 1 spin 1) 0.000036 ****************************************************** * 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 2.875E-06 , 5.420E-04 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 7.515E-04 , 3.355E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 26 1.90E-01 9.60E-01 3.82E-01 2.37E-01 3.60E-01 6.20E-02 5.84E-04 6.18E-01 27 1.93E-01 1.01E+00 3.82E-01 1.85E-01 4.19E-01 2.89E-02 2.72E-04 6.18E-01 28 1.93E-01 9.88E-01 3.82E-01 1.50E-01 2.81E-01 2.43E-02 2.43E-04 6.18E-01 29 1.94E-01 9.47E-01 6.03E-02 4.52E-01 7.58E-01 1.50E-01 1.56E-03 6.18E-01 30 2.00E-01 7.08E-01 4.24E-01 1.05E+00 4.97E-01 4.52E-01 4.68E-03 6.18E-01 31 2.38E-01 3.60E-01 3.90E-01 2.38E+00 7.92E-01 7.57E-01 5.59E-03 6.18E-01 32 3.00E-01 1.36E-01 1.67E-01 3.06E+00 1.19E+00 1.27E+00 3.41E-03 1.00E+00 33 3.00E-01 1.93E+00 3.33E-01 1.63E+00 9.79E-01 1.73E+00 6.23E-04 1.00E+00 34 2.72E-01 -1.00E+00 2.88E-01 -1.00E+01 1.00E+00 3.87E-01 2.47E-04 7.24E-01 :NORMS: 1/Froebius, Min, Max, Used 0.1205E+01 0.9203E+00 0.1864E+01 0.1327E+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : SLambda= 1.0860728 Max 1.0860728 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.588555E+00 0.000000E+00 1.024875E+01 5.821128E+00 1.406153E+01 0.000000E+00 2 1.171809E+00 0.000000E+00 1.113992E+00 1.739533E+00 2.954538E+00 0.000000E+00 3 3.905058E-01 0.000000E+00 2.604055E-01 4.334475E-01 9.164951E-01 0.000000E+00 4 1.558943E-03 0.000000E+00 4.657867E-04 5.883947E-03 7.636075E-03 0.000000E+00 5 1.318232E-06 8.424995E-07 1.900404E-06 7.045384E-06 9.628024E-06 0.000000E+00 6 1.318232E-06 -8.424995E-07 8.117268E-07 1.069831E-06 2.420393E-06 0.000000E+00 7 4.071160E-08 0.000000E+00 1.146152E-07 8.209846E-08 6.846562E-08 0.000000E+00 8 7.974326E-08 0.000000E+00 2.956201E-08 2.344984E-08 1.574605E-07 0.000000E+00 :INFO : Singular value 1.406E+01 Weight 1.000E+00 Projection -9.339E-06 :INFO : Singular value 2.959E+00 Weight 1.000E+00 Projection -7.163E-05 :INFO : Singular value 9.155E-01 Weight 1.000E+00 Projection 6.974E-05 :INFO : Singular value 7.640E-03 Weight 9.942E-01 Projection 2.064E-04 :INFO : Singular value 9.968E-06 Weight 2.931E-04 Projection 7.610E-07 :INFO : Singular value 2.403E-06 Weight 1.703E-05 Projection 3.266E-07 :INFO : Singular value 1.595E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 6.570E-08 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.99/8 = 49.93 % :TRUST: Step 3.46E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 81.48 RED 0.22 PRED 0.29 NEXT 0.20 :DIRP : |MSR1|= 5.490E-05 |PRATT|= 1.151E-04 ANGLE= 9.6 DEGREES :DIRQ : |MSR1|= 1.750E-05 |PRATT|= 3.008E-05 ANGLE= 37.9 DEGREES :DIRT : |MSR1|= 5.762E-05 |PRATT|= 1.190E-04 ANGLE= 14.2 DEGREES :MIX : MSE1 REGULARIZATION: 5.82E-04 GREED: 0.3000 Newton 1.00 0.484 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493546 DN = 0.524150 TOT = 1.017696 :CTO001: CHARGE SPHERE 1 UP = 13.613973 DN = 11.368331 TOT = 24.982304 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24564 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719687E-02 4.214E-08 9.613E-08 :PUP002: 0 -1 -1 1.83636912E-04 -7.252E-09 -3.183E-08 :PUP003: 1 0 -1 1.83581884E-04 -6.212E-09 -2.904E-08 :PUP004: 1 -1 0 1.82035376E-04 -8.081E-09 -3.403E-08 :PUP005: 0 0 -2 -1.87504101E-03 -2.467E-09 -3.613E-09 :PUP006: 0 -2 0 -1.87548817E-03 -2.688E-09 -3.483E-09 :PUP007: 2 0 0 -1.87514440E-03 -3.965E-09 -6.064E-09 :PUP008: 1 -1 -2 -3.46365218E-03 -4.296E-09 -1.780E-09 :PUP009: 1 -2 -1 -3.46407032E-03 -4.693E-09 -2.543E-09 :PUP010: 2 -1 -1 -3.46413665E-03 -4.663E-09 -2.507E-09 :PUP011: 0 -2 -2 -3.56976151E-04 5.080E-10 2.171E-09 :PUP012: 2 0 -2 -3.57016008E-04 1.175E-09 3.498E-09 :PDN001: 0 0 0 1.98451048E-02 6.070E-08 1.183E-07 :PDN002: 0 -1 -1 -1.67911263E-03 -1.119E-08 -4.179E-08 :PDN003: 1 0 -1 -1.67763825E-03 -8.788E-09 -2.963E-08 :PDN004: 1 -1 0 -1.67739322E-03 -9.450E-09 -3.175E-08 :PDN005: 0 0 -2 -1.63960217E-03 -1.001E-08 -1.440E-08 :PDN006: 0 -2 0 -1.63958828E-03 -6.664E-09 -3.067E-10 :PDN007: 2 0 0 -1.63889751E-03 -7.920E-09 -6.793E-09 :PDN008: 1 -1 -2 -1.51160192E-03 5.721E-10 4.996E-09 :PDN009: 1 -2 -1 -1.51182551E-03 3.317E-10 4.252E-09 :PDN010: 2 -1 -1 -1.51138501E-03 -2.731E-10 3.100E-09 :PDN011: 0 -2 -2 -7.22860970E-05 1.389E-09 1.920E-09 :PDN012: 2 0 -2 -7.24338094E-05 1.820E-09 5.592E-09 :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 --------- :ITE073: 73. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = 0.00784 *10**21 V / m**2 V20 TOT/SRF= 0.00679 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 -0.00392 0.00000 0.00000 -0.00392 0.00000 0.00000 0.00000 -0.00392 0.00000 0.00000 -0.00392 0.00000 0.00000 0.00000 0.00784 0.00000 0.00000 0.00784 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 0.3487536E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700714E-03 :DEN : DENSITY INTEGRAL = -1069.42603023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76670 v5,v5c,v5x -0.98930 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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 1 124 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: -3.3889672 -3.3885304 -3.3884915 -0.0716596 0.3746329 :EIG00006: 0.3746577 0.3786263 0.4694078 0.4694598 2.2955442 :EIG00011: 2.2955498 2.3128072 2.7811671 2.7811872 2.8219785 :EIG00016: 2.9711841 2.9712041 3.3893057 3.3893103 3.4122601 :EIG00021: 4.1923554 5.1679072 5.1679081 5.1797188 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2079736 -3.2074797 -3.2074653 -0.0437239 0.5145971 :EIG00006: 0.5146044 0.5190709 0.6456008 0.6456199 2.3073264 :EIG00011: 2.3073285 2.3229193 2.8192459 2.8192522 2.8881982 :EIG00016: 3.0179340 3.0179400 3.4287031 3.4287048 3.4528159 :EIG00021: 4.2309307 5.2221825 5.2221831 5.2352739 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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 -3.4064966 -3.3508643 -3.2276485 -3.1954901 -3.1702471 -0.0716591 -0.0437233 0.3729666 0.3752183 0.3792116 0.4687292 0.4694987 0.5137068 0.5155069 0.5198972 0.6456881 0.6458206 ******************************************************** :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 0.309299 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298396 0.385121 1.00000000 :BAN00010: 10 0.308414 0.437428 1.00000000 :BAN00011: 11 0.377594 0.543639 0.99984019 :BAN00012: 12 0.415268 0.546694 0.99916957 :BAN00013: 13 0.459444 0.566675 0.95308471 :BAN00014: 14 0.471485 0.703270 0.80489372 :BAN00015: 15 0.478570 0.706673 0.23113052 :BAN00016: 16 0.517994 0.724589 0.01188129 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641711 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112779 1.499807 0.00000000 :BAN00021: 21 1.200768 1.499555 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.)= 0.5408016974 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006110 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107507 :SUM : SUM OF EIGENVALUES = -8.302382809 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192513 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309299 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298396 0.385121 1.00000000 :BAN00010: 10 0.308414 0.437428 1.00000000 :BAN00011: 11 0.377594 0.543639 0.99984019 :BAN00012: 12 0.415268 0.546694 0.99916957 :BAN00013: 13 0.459444 0.566675 0.95308471 :BAN00014: 14 0.471485 0.703270 0.80489372 :BAN00015: 15 0.478570 0.706673 0.23113052 :BAN00016: 16 0.517994 0.724589 0.01188129 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641711 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112779 1.499807 0.00000000 :BAN00021: 21 1.200768 1.499555 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.)= 0.5408016974 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014026 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892491 :SUM : SUM OF EIGENVALUES = -8.511053656 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. 2.39585 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 -512.067913550 Ry :2S 001: 2S -59.055452008 Ry :2PP001: 2P* -50.845552754 Ry :2P 001: 2P -49.931337550 Ry :3S 001: 3S -5.867712178 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067540593 Ry :2S 001: 2S -58.963517030 Ry :2PP001: 2P* -50.775886732 Ry :2P 001: 2P -49.859826057 Ry :3S 001: 3S -5.681563287 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 7.211370 0.000000 15215.134898 15222.346268 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.412 0.000 -256.334 -302.746 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492928 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613972 DN = 11.368331 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 = 1.017696 :OTO001: CHARGE SPHERE 1 UP = 13.613973 DN = 11.368331 TOT = 24.982304 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000039 DN = 0.0000038 TOT = 0.0000077 :DIS : CHARGE DISTANCE ( 0.000004 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 0.52131 RMS 4.070E-07 , 7.672E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 2.384E-04 , 1.064E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 27 1.93E-01 1.01E+00 3.82E-01 1.85E-01 4.19E-01 2.89E-02 2.72E-04 6.18E-01 28 1.93E-01 9.88E-01 3.82E-01 1.50E-01 2.81E-01 2.43E-02 2.43E-04 6.18E-01 29 1.94E-01 9.47E-01 6.03E-02 4.52E-01 7.58E-01 1.50E-01 1.56E-03 6.18E-01 30 2.00E-01 7.08E-01 4.24E-01 1.05E+00 4.97E-01 4.52E-01 4.68E-03 6.18E-01 31 2.38E-01 3.60E-01 3.90E-01 2.38E+00 7.92E-01 7.57E-01 5.59E-03 6.18E-01 32 3.00E-01 1.36E-01 1.67E-01 3.06E+00 1.19E+00 1.27E+00 3.41E-03 1.00E+00 33 3.00E-01 1.93E+00 3.33E-01 1.63E+00 9.79E-01 1.73E+00 6.23E-04 1.00E+00 34 2.72E-01 2.18E-01 2.88E-01 3.46E+00 1.09E+00 3.87E-01 2.47E-04 7.24E-01 35 3.00E-01 -1.00E+00 1.97E-01 -1.00E+01 1.00E+00 4.84E-01 5.76E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1165E+01 0.8639E+00 0.1491E+01 0.1347E+01 :INFO : Number of Memory Steps 8 Skipping 26 :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 6.502949E+00 0.000000E+00 8.923400E+00 4.917172E+00 1.271372E+01 0.000000E+00 2 8.135151E-01 0.000000E+00 1.408527E+00 2.298783E+00 3.864564E+00 0.000000E+00 3 1.384771E+00 0.000000E+00 5.296527E-01 7.698863E-01 1.849089E+00 0.000000E+00 4 4.461643E-03 0.000000E+00 1.818349E-03 1.314490E-02 1.835399E-02 0.000000E+00 5 6.705558E-04 0.000000E+00 3.730245E-04 1.008705E-03 1.905706E-03 0.000000E+00 6 2.106302E-06 0.000000E+00 9.568190E-07 5.253165E-06 8.834961E-06 0.000000E+00 7 1.175935E-07 0.000000E+00 1.274928E-07 9.350482E-08 1.239490E-07 0.000000E+00 8 4.413652E-08 0.000000E+00 3.156077E-08 6.773100E-08 2.425249E-07 0.000000E+00 :INFO : Singular value 1.272E+01 Weight 1.000E+00 Projection -1.250E-07 :INFO : Singular value 3.872E+00 Weight 1.000E+00 Projection -5.501E-06 :INFO : Singular value 1.846E+00 Weight 1.000E+00 Projection -4.620E-06 :INFO : Singular value 1.838E-02 Weight 9.993E-01 Projection 7.011E-05 :INFO : Singular value 1.905E-03 Weight 9.375E-01 Projection -3.617E-04 :INFO : Singular value 8.855E-06 Weight 3.242E-04 Projection 1.551E-07 :INFO : Singular value 2.417E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.239E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.94/8 = 61.71 % :TRUST: Step 7.62E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 71.57 RED 0.16 PRED 0.20 NEXT 0.22 :DIRP : |MSR1|= 1.458E-05 |PRATT|= 1.431E-05 ANGLE= 17.9 DEGREES :DIRQ : |MSR1|= 8.843E-06 |PRATT|= 9.541E-06 ANGLE= 13.7 DEGREES :DIRT : |MSR1|= 1.705E-05 |PRATT|= 1.720E-05 ANGLE= 17.0 DEGREES :MIX : MSE1 REGULARIZATION: 4.92E-04 GREED: 0.3000 Newton 1.00 0.991 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493546 DN = 0.524151 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613972 DN = 11.368331 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24564 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719786E-02 9.882E-09 6.511E-09 :PUP002: 0 -1 -1 1.83627757E-04 -9.155E-09 -1.344E-08 :PUP003: 1 0 -1 1.83573899E-04 -7.985E-09 -1.218E-08 :PUP004: 1 -1 0 1.82024954E-04 -1.042E-08 -1.521E-08 :PUP005: 0 0 -2 -1.87504060E-03 4.127E-10 1.346E-09 :PUP006: 0 -2 0 -1.87548740E-03 7.749E-10 1.697E-09 :PUP007: 2 0 0 -1.87514504E-03 -6.420E-10 2.384E-10 :PUP008: 1 -1 -2 -3.46365026E-03 1.916E-09 4.494E-09 :PUP009: 1 -2 -1 -3.46406866E-03 1.659E-09 4.154E-09 :PUP010: 2 -1 -1 -3.46413514E-03 1.512E-09 4.069E-09 :PUP011: 0 -2 -2 -3.56975844E-04 3.072E-10 1.011E-09 :PUP012: 2 0 -2 -3.57014832E-04 1.176E-09 1.767E-09 :PDN001: 0 0 0 1.98451210E-02 1.621E-08 1.269E-08 :PDN002: 0 -1 -1 -1.67912659E-03 -1.396E-08 -1.693E-08 :PDN003: 1 0 -1 -1.67764430E-03 -6.050E-09 -6.869E-09 :PDN004: 1 -1 0 -1.67740017E-03 -6.945E-09 -8.252E-09 :PDN005: 0 0 -2 -1.63960531E-03 -3.140E-09 -3.623E-09 :PDN006: 0 -2 0 -1.63958355E-03 4.729E-09 7.132E-09 :PDN007: 2 0 0 -1.63889551E-03 2.005E-09 2.201E-09 :PDN008: 1 -1 -2 -1.51160019E-03 1.737E-09 3.354E-09 :PDN009: 1 -2 -1 -1.51182410E-03 1.411E-09 2.798E-09 :PDN010: 2 -1 -1 -1.51138390E-03 1.112E-09 2.312E-09 :PDN011: 0 -2 -2 -7.22855337E-05 5.634E-10 3.952E-10 :PDN012: 2 0 -2 -7.24316115E-05 2.198E-09 3.441E-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 --------- :ITE074: 74. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 1.00 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 = 0.00789 *10**21 V / m**2 V20 TOT/SRF= 0.00684 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 -0.00395 0.00000 0.00000 -0.00395 0.00000 0.00000 0.00000 -0.00395 0.00000 0.00000 -0.00395 0.00000 0.00000 0.00000 0.00789 0.00000 0.00000 0.00789 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 0.3487525E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2700700E-03 :DEN : DENSITY INTEGRAL = -1069.42604917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.22259 -0.22259 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.22259 -0.22259 :VZERO:v0,v0c,v0x -0.98930 -0.22259 -0.76671 v5,v5c,v5x -0.98930 -0.22259 -0.76671 :VZERY:v0,v0c,v0x -0.98930 -0.22259 -0.76670 v5,v5c,v5x -0.98930 -0.22259 -0.76670 :VZERX:v0,v0c,v0x -0.98928 -0.22257 -0.76671 v5,v5c,v5x -0.98928 -0.22257 -0.76671 :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: -3.3889673 -3.3885306 -3.3884916 -0.0716594 0.3746327 :EIG00006: 0.3746576 0.3786261 0.4694076 0.4694598 2.2955445 :EIG00011: 2.2955501 2.3128074 2.7811673 2.7811875 2.8219787 :EIG00016: 2.9711843 2.9712043 3.3893060 3.3893105 3.4122603 :EIG00021: 4.1923556 5.1679074 5.1679083 5.1797190 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 :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: -3.2079737 -3.2074798 -3.2074653 -0.0437237 0.5145970 :EIG00006: 0.5146044 0.5190709 0.6456006 0.6456199 2.3073266 :EIG00011: 2.3073287 2.3229196 2.8192461 2.8192524 2.8881984 :EIG00016: 3.0179341 3.0179402 3.4287033 3.4287050 3.4528161 :EIG00021: 4.2309309 5.2221827 5.2221833 5.2352741 ******************************************************** :KPT : NUMBER OF K-POINTS: 3735 Potential not averaged when calculating dV/dr 90.0 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: -3.4390110 -3.4064968 -3.3508644 -3.2276485 -3.1954902 -3.1702472 -0.0716588 -0.0437231 0.3729664 0.3752183 0.3792115 0.4687290 0.4694986 0.5137067 0.5155069 0.5198971 0.6456880 0.6458205 ******************************************************** :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 0.309299 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298396 0.385121 1.00000000 :BAN00010: 10 0.308414 0.437428 1.00000000 :BAN00011: 11 0.377594 0.543638 0.99984019 :BAN00012: 12 0.415268 0.546694 0.99916958 :BAN00013: 13 0.459444 0.566675 0.95308481 :BAN00014: 14 0.471485 0.703270 0.80489366 :BAN00015: 15 0.478570 0.706673 0.23113049 :BAN00016: 16 0.517994 0.724589 0.01188126 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641710 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112780 1.499807 0.00000000 :BAN00021: 21 1.200769 1.499555 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.)= 0.5408015956 :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 3.1878 4.2004 0.0159 1.0626 2.1252 0.0000 0.8826 0.8117 0.8828 1.6235 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 2.9926 -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: 0.2042 0.1806 0.1952 0.3162 4.1999 0.3939 0.0159 0.3895 :VZZ001: EFG INSIDE SPHERE 1 = -0.006125 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.107507 :SUM : SUM OF EIGENVALUES = -8.302383340 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. 2.72860 in Band of energy 0.60562 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.73 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 -3.192513 -3.170077 1.00000000 :BAN00007: 7 -0.074964 0.309299 1.00000000 :BAN00008: 8 -0.047051 0.337311 1.00000000 :BAN00009: 9 0.298396 0.385121 1.00000000 :BAN00010: 10 0.308414 0.437428 1.00000000 :BAN00011: 11 0.377594 0.543638 0.99984019 :BAN00012: 12 0.415268 0.546694 0.99916958 :BAN00013: 13 0.459444 0.566675 0.95308481 :BAN00014: 14 0.471485 0.703270 0.80489366 :BAN00015: 15 0.478570 0.706673 0.23113049 :BAN00016: 16 0.517994 0.724589 0.01188126 :BAN00017: 17 0.566448 1.219346 0.00000000 :BAN00018: 18 0.641710 1.233177 0.00000000 :BAN00019: 19 1.058484 1.498929 0.00000000 :BAN00020: 20 1.112780 1.499807 0.00000000 :BAN00021: 21 1.200769 1.499555 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.)= 0.5408015956 :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 = 5.3689 (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 3.2175 1.9252 0.0115 1.0725 2.1453 0.0000 0.2781 0.4566 0.2783 0.9125 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 2.9915 -3.2203 0.0004 -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 0.2264 0.3856 1.9247 0.4303 0.0112 0.4491 :VZZ001: EFG INSIDE SPHERE 1 = 0.014021 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.892491 :SUM : SUM OF EIGENVALUES = -8.511053981 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. 2.39585 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 -512.067909983 Ry :2S 001: 2S -59.055450627 Ry :2PP001: 2P* -50.845551078 Ry :2P 001: 2P -49.931335899 Ry :3S 001: 3S -5.867712319 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067537029 Ry :2S 001: 2S -58.963515593 Ry :2PP001: 2P* -50.775885013 Ry :2P 001: 2P -49.859824363 Ry :3S 001: 3S -5.681563371 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 7.211369 0.000000 15215.134852 15222.346221 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.413 0.000 -256.334 -302.746 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492927 DN = 0.523493 TOT = 1.016421 :NTO001: CHARGE SPHERE 1 UP = 13.613973 DN = 11.368331 TOT = 24.982304 :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 = 13.613972 DN = 11.368331 TOT = 24.982303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000004 DN = 0.0000003 TOT = 0.0000007 :DIS : CHARGE DISTANCE ( 0.000000 for atom 1 spin 1) 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 0.52131 RMS 2.848E-07 , 5.368E-05 % :CHARG: CLM CHARGE /ATOM 89.67431 RMS 5.984E-05 , 2.671E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 28 1.93E-01 9.88E-01 3.82E-01 1.50E-01 2.81E-01 2.43E-02 2.43E-04 6.18E-01 29 1.94E-01 9.47E-01 6.03E-02 4.52E-01 7.58E-01 1.50E-01 1.56E-03 6.18E-01 30 2.00E-01 7.08E-01 4.24E-01 1.05E+00 4.97E-01 4.52E-01 4.68E-03 6.18E-01 31 2.38E-01 3.60E-01 3.90E-01 2.38E+00 7.92E-01 7.57E-01 5.59E-03 6.18E-01 32 3.00E-01 1.36E-01 1.67E-01 3.06E+00 1.19E+00 1.27E+00 3.41E-03 1.00E+00 33 3.00E-01 1.93E+00 3.33E-01 1.63E+00 9.79E-01 1.73E+00 6.23E-04 1.00E+00 34 2.72E-01 2.18E-01 2.88E-01 3.46E+00 1.09E+00 3.87E-01 2.47E-04 7.24E-01 35 3.00E-01 1.63E-01 1.97E-01 7.62E+00 1.20E+00 4.84E-01 5.76E-05 1.00E+00 36 3.00E-01 -1.00E+00 2.16E-01 -1.00E+01 1.00E+00 9.91E-01 1.70E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1126E+01 0.8595E+00 0.1460E+01 0.1382E+01 :INFO : Number of Memory Steps 8 Skipping 27 :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 5.424476E+00 0.000000E+00 7.631561E+00 3.996832E+00 1.049709E+01 0.000000E+00 2 1.673665E+00 0.000000E+00 1.418072E+00 2.932774E+00 4.943602E+00 0.000000E+00 3 1.098355E+00 0.000000E+00 9.984616E-01 8.614762E-01 2.181530E+00 0.000000E+00 4 1.419172E-01 0.000000E+00 1.019482E-01 1.977050E-01 3.727325E-01 0.000000E+00 5 3.185934E-03 0.000000E+00 8.902690E-04 1.119872E-02 1.495102E-02 0.000000E+00 6 7.530710E-06 0.000000E+00 5.734401E-06 1.008259E-05 1.923133E-05 0.000000E+00 7 7.428491E-08 0.000000E+00 8.565296E-07 4.037767E-06 1.786428E-07 0.000000E+00 8 1.741359E-06 0.000000E+00 6.370063E-08 7.658162E-08 7.018852E-06 0.000000E+00 :INFO : Singular value 1.050E+01 Weight 1.000E+00 Projection 1.278E-07 :INFO : Singular value 4.948E+00 Weight 1.000E+00 Projection -4.331E-06 :INFO : Singular value 2.181E+00 Weight 1.000E+00 Projection -3.909E-07 :INFO : Singular value 3.726E-01 Weight 1.000E+00 Projection -7.282E-06 :INFO : Singular value 1.496E-02 Weight 9.993E-01 Projection 5.737E-06 :INFO : Singular value 1.923E-05 Weight 2.310E-03 Projection -1.536E-06 :INFO : Singular value 7.043E-06 Weight 3.104E-04 Projection 6.520E-08 :INFO : Singular value 1.778E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.00/8 = 62.52 % :DLIM : Beta Active 9.790E-01 :TRUST: Step 7.92E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 58.47 RED 0.56 PRED 0.22 NEXT 0.26 BETA 0.98 :DIRP : |MSR1|= 3.881E-06 |PRATT|= 8.181E-06 ANGLE= 6.2 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 4.013E-06 |PRATT|= 8.525E-06 ANGLE= 10.4 DEGREES :MIX : MSE1 REGULARIZATION: 4.00E-04 GREED: 0.3000 Newton 1.00 0.471 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493546 DN = 0.524150 TOT = 1.017697 :CTO001: CHARGE SPHERE 1 UP = 13.613972 DN = 11.368331 TOT = 24.982303 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03060 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24564 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10719731E-02 -5.478E-09 -1.118E-08 :PUP002: 0 -1 -1 1.83627041E-04 -7.159E-10 -1.579E-10 :PUP003: 1 0 -1 1.83572756E-04 -1.143E-09 -1.783E-09 :PUP004: 1 -1 0 1.82023549E-04 -1.406E-09 -2.263E-09 :PUP005: 0 0 -2 -1.87503992E-03 6.813E-10 1.291E-09 :PUP006: 0 -2 0 -1.87548671E-03 6.915E-10 1.243E-09 :PUP007: 2 0 0 -1.87514465E-03 3.895E-10 5.465E-10 :PUP008: 1 -1 -2 -3.46364886E-03 1.402E-09 2.464E-09 :PUP009: 1 -2 -1 -3.46406729E-03 1.372E-09 2.403E-09 :PUP010: 2 -1 -1 -3.46413388E-03 1.266E-09 2.086E-09 :PUP011: 0 -2 -2 -3.56975719E-04 1.249E-10 2.034E-10 :PUP012: 2 0 -2 -3.57014545E-04 2.873E-10 5.462E-10 :PDN001: 0 0 0 1.98451163E-02 -4.708E-09 -1.047E-08 :PDN002: 0 -1 -1 -1.67912703E-03 -4.414E-10 3.644E-10 :PDN003: 1 0 -1 -1.67764413E-03 1.716E-10 1.703E-09 :PDN004: 1 -1 0 -1.67740015E-03 2.097E-11 1.272E-09 :PDN005: 0 0 -2 -1.63960532E-03 -4.391E-12 -2.378E-10 :PDN006: 0 -2 0 -1.63958244E-03 1.117E-09 2.690E-09 :PDN007: 2 0 0 -1.63889506E-03 4.523E-10 4.038E-10 :PDN008: 1 -1 -2 -1.51159945E-03 7.345E-10 1.122E-09 :PDN009: 1 -2 -1 -1.51182346E-03 6.383E-10 8.086E-10 :PDN010: 2 -1 -1 -1.51138335E-03 5.511E-10 5.767E-10 :PDN011: 0 -2 -2 -7.22854892E-05 4.441E-11 -2.591E-10 :PDN012: 2 0 -2 -7.24312035E-05 4.080E-10 1.066E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14693203