:LABEL1: Calculations in /store/users/hamrle/wdat17/prec/Fe90noso :LABEL2: on ibm-power7.cc.karlov.mff.cuni.cz at Fri 1 Dec 18:32:21 CET 2017 :LABEL3: using WIEN2k_17.1 (Release 30/6/2017) in /tmp/ram/src_ver17_01-ibm :LABEL4: using the command: runsp_lapw -p -cc 0.000001 -ec 0.000001 :LABEL1: Calculations in /tmp/ram/Fe90noso :LABEL2: on ibm-power7.cc.karlov.mff.cuni.cz at Fri 1 Dec 19:06:39 CET 2017 :LABEL3: using WIEN2k_17.1 (Release 30/6/2017) in /opt/ibm/src_ver17_01-ibm :LABEL4: using the command: runsp_lapw -p -cc 0.000001 -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 --------- :ITE001: 1. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.55968E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2464415E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1910805E-03 :DEN : DENSITY INTEGRAL = -1075.17050297 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79041 -0.79041 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.71372 -0.79041 -0.92332 v5,v5c,v5x -1.71372 -0.79041 -0.92332 :VZERY:v0,v0c,v0x -0.89958 0.00000 -0.89958 v5,v5c,v5x -0.89958 0.00000 -0.89958 :VZERX:v0,v0c,v0x -0.89958 0.00000 -0.89958 v5,v5c,v5x -0.89958 0.00000 -0.89958 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1999 E(BOTTOM)= -3.250 E(TOP)= -3.150 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5536 E(BOTTOM)= 0.264 E(TOP)= 0.843 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1758517 -3.1757940 -3.1757940 -0.0465941 0.5386894 :EIG00006: 0.5386894 0.5391994 0.6597950 0.6597950 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :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 2 193 LOCAL ORBITAL :E2_0001: E( 2)= 0.4183 E(BOTTOM)= 0.418 E(TOP)= -200.000 0 -1 91 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -2.9947102 -2.9946494 -2.9946494 0.0642675 0.7042468 :EIG00006: 0.7042468 0.7047903 0.8319792 0.8319792 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04052484 -(T*S)/2 = -0.00001013 Chem Pot = 0.72032383 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.207096 -3.175801 1.00000000 :BAN00002: 2 -3.198615 -3.175794 1.00000000 :BAN00003: 3 -3.198252 -3.175598 1.00000000 :BAN00004: 4 -0.046966 0.433400 1.00000000 :BAN00005: 5 0.329857 0.546814 1.00000000 :BAN00006: 6 0.428412 0.735285 0.99892043 :BAN00007: 7 0.538876 0.735312 0.99727057 :BAN00008: 8 0.584058 0.757806 0.85107700 :BAN00009: 9 0.653450 1.271585 0.25040615 :BAN00010: 10 1.125395 1.999143 0.00000000 :BAN00011: 11 1.251547 1.999977 0.00000000 :BAN00012: 12 1.339260 1.999991 0.00000000 :BAN00013: 13 1.830961 1.999949 0.00000000 Energy to separate low and high energystates: -0.09697 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.7203238315 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.4854 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2254 3.2570 3.9747 0.0220 0.0000 0.0000 0.0000 1.7018 2.2728 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9911 -3.1889 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2251 0.2494 0.2655 0.4251 3.9741 0.5567 0.0214 0.5437 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.097674 :SUM : SUM OF EIGENVALUES = -6.929343838 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.44 in Band of energy 0.32986 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.49711 in Band of energy 0.29307 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.50 in Band of energy 0.29307 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04052484 -(T*S)/2 = -0.00001013 Chem Pot = 0.72032383 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.027506 -2.994657 1.00000000 :BAN00002: 2 -3.018583 -2.994649 1.00000000 :BAN00003: 3 -3.018103 -2.994467 1.00000000 :BAN00004: 4 0.063894 0.578464 1.00000000 :BAN00005: 5 0.473828 0.708154 1.00000000 :BAN00006: 6 0.575647 0.914873 0.89592308 :BAN00007: 7 0.704453 0.914903 0.00640277 :BAN00008: 8 0.749298 0.938385 0.00000000 :BAN00009: 9 0.825020 1.408732 0.00000000 :BAN00010: 10 1.283103 1.999999 0.00000000 :BAN00011: 11 1.388254 1.999897 0.00000000 Energy to separate low and high energystates: 0.01389 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.7203238315 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3194 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2201 3.2538 1.8283 0.0136 0.0000 0.0000 0.0000 0.5367 1.2915 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9904 -3.0084 0.0001 -3.0093 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2197 0.3506 0.2631 0.5362 1.8276 0.5968 0.0136 0.6143 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.902326 :SUM : SUM OF EIGENVALUES = -7.416856704 QTL-B VALUE .EQ. 4.75977 in Band of energy 0.73748 ATOM= 1 L= 2 :WARN : QTL-B value eq. 4.76 in Band of energy 0.73748 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.800910011 Ry :2S 001: 2S -58.768556465 Ry :2PP001: 2P* -50.560717802 Ry :2P 001: 2P -49.646373662 Ry :3S 001: 3S -5.647405129 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.798727566 Ry :2S 001: 2S -58.680662884 Ry :2PP001: 2P* -50.493758509 Ry :2P 001: 2P -49.577675435 Ry :3S 001: 3S -5.462897204 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 7.810133 0.000000 15213.603866 15221.413999 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 45.081 0.000 -286.389 -241.308 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.612374 DN = 0.583077 TOT = 1.195451 :NTO001: CHARGE SPHERE 1 UP = 13.484611 DN = 11.318529 TOT = 24.803140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99859 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.580816 DN = 0.303394 TOT = 0.884210 :OTO001: CHARGE SPHERE 1 UP = 13.919637 DN = 11.196866 TOT = 25.116503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00071 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.5512925 DN = 0.3846172 TOT = 0.9359097 :DIS : CHARGE DISTANCE ( 0.551293 for atom 1 spin 1) 1.871819 ****************************************************** * 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 4.431E-01 , 5.901E+01 % :CHARG: CLM CHARGE /ATOM 89.73121 RMS 5.415E+01 , 2.403E+00 % INFO: Reducing dbase 2.50000E-02 1.87182E+00 1.82729E-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 1.82729E-02 1.87182E+00 1.33560E-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 = 0.580830 DN = 0.307284 TOT = 0.888114 :CTO001: CHARGE SPHERE 1 UP = 13.913227 DN = 11.198659 TOT = 25.111886 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.27355 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.71457 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.98811 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.70461322E-02 -1.809E-04 -1.228E-02 :PUP002: 0 -1 -1 6.79327121E-02 -1.056E-03 -7.166E-02 :PUP003: 0 0 -2 7.69483728E-03 -2.093E-04 -1.421E-02 :PUP004: 1 -1 -2 5.49037201E-03 -2.430E-04 -1.649E-02 :PUP005: 0 -2 -2 -1.20689194E-04 -1.159E-05 -7.864E-04 :PUP006: 0 -1 -3 -8.29764431E-04 3.051E-05 2.070E-03 :PUP007: 2 -2 -2 -1.35346844E-04 4.870E-06 3.305E-04 :PUP008: 1 -2 -3 -3.31623369E-05 2.757E-05 1.871E-03 :PUP009: 0 0 -4 3.58901928E-05 2.303E-06 1.563E-04 :PUP010: 1 -1 -4 1.49222297E-04 3.383E-06 2.296E-04 :PUP011: 0 -3 -3 7.41978471E-05 1.278E-06 8.674E-05 :PUP012: 0 -2 -4 9.99564886E-05 1.137E-06 7.715E-05 :PDN001: 0 0 0 1.92610935E-02 3.609E-05 2.450E-03 :PDN002: 0 -1 -1 3.43217099E-02 -6.136E-04 -4.164E-02 :PDN003: 0 0 -2 3.88575988E-03 -1.324E-04 -8.985E-03 :PDN004: 1 -1 -2 2.48971884E-03 -1.042E-04 -7.071E-03 :PDN005: 0 -2 -2 -2.13977780E-04 1.535E-07 1.042E-05 :PDN006: 0 -1 -3 -6.28333700E-04 -6.220E-07 -4.222E-05 :PDN007: 2 -2 -2 -9.32917662E-05 3.894E-06 2.643E-04 :PDN008: 1 -2 -3 -5.66367464E-05 5.645E-06 3.832E-04 :PDN009: 0 0 -4 1.80064670E-05 -1.872E-07 -1.270E-05 :PDN010: 1 -1 -4 7.61972618E-05 2.922E-08 1.983E-06 :PDN011: 0 -3 -3 3.82646672E-05 1.806E-07 1.226E-05 :PDN012: 0 -2 -4 4.30704896E-05 2.959E-07 2.008E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.17843728 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE002: 2. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.56013E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2469553E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1909876E-03 :DEN : DENSITY INTEGRAL = -1074.86383090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.78932 -0.78932 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.71071 -0.78932 -0.92139 v5,v5c,v5x -1.71071 -0.78932 -0.92139 :VZERY:v0,v0c,v0x -0.89865 0.00000 -0.89865 v5,v5c,v5x -0.89865 0.00000 -0.89865 :VZERX:v0,v0c,v0x -0.89865 0.00000 -0.89865 v5,v5c,v5x -0.89865 0.00000 -0.89865 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5135 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.5135 APW+lo :E1_0001: E( 1)= -3.2098 E(BOTTOM)= -3.260 E(TOP)= -3.160 1 2 163 LOCAL ORBITAL :E2_0001: E( 2)= 0.5457 E(BOTTOM)= 0.258 E(TOP)= 0.833 0 1 131 APW+lo :E0_0001: E( 0)= 0.5135 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1858363 -3.1857790 -3.1857790 -0.0476736 0.5312061 :EIG00006: 0.5312061 0.5317122 0.6514297 0.6514297 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5135 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.5135 APW+lo :E1_0001: E( 1)= -3.0299 E(BOTTOM)= -3.082 E(TOP)= -2.978 1 2 193 LOCAL ORBITAL :E2_0001: E( 2)= 0.5135 E(BOTTOM)= 0.412 E(TOP)= -200.000 0 -1 82 APW+lo :E0_0001: E( 0)= 0.5135 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0048691 -3.0048087 -3.0048087 0.0619353 0.6961005 :EIG00006: 0.6961005 0.6966386 0.8225743 0.8225743 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04082408 -(T*S)/2 = -0.00001021 Chem Pot = 0.71204697 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.216888 -3.185786 1.00000000 :BAN00002: 2 -3.208472 -3.185779 1.00000000 :BAN00003: 3 -3.208114 -3.185581 1.00000000 :BAN00004: 4 -0.048045 0.428132 1.00000000 :BAN00005: 5 0.324610 0.539748 1.00000000 :BAN00006: 6 0.422750 0.726421 0.99896404 :BAN00007: 7 0.531391 0.726449 0.99736281 :BAN00008: 8 0.576302 0.748787 0.85248581 :BAN00009: 9 0.645154 1.269783 0.24978579 :BAN00010: 10 1.120139 2.213363 0.00000000 :BAN00011: 11 1.246758 2.213053 0.00000000 :BAN00012: 12 1.336701 2.213539 0.00000000 :BAN00013: 13 1.826082 2.213474 0.00000000 :BAN00014: 14 2.060719 2.213249 0.00000000 Energy to separate low and high energystates: -0.09805 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.7120469729 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.4915 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2245 3.2538 3.9850 0.0214 0.0000 0.0000 0.0000 1.7041 2.2811 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.1988 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2241 0.2464 0.2626 0.4207 3.9845 0.5495 0.0211 0.5370 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.098598 :SUM : SUM OF EIGENVALUES = -6.990989517 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.32461 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.46076 in Band of energy 0.28879 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.46 in Band of energy 0.28879 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04082408 -(T*S)/2 = -0.00001021 Chem Pot = 0.71204697 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.037479 -3.004816 1.00000000 :BAN00002: 2 -3.028600 -3.004809 1.00000000 :BAN00003: 3 -3.028144 -3.004624 1.00000000 :BAN00004: 4 0.061562 0.572721 1.00000000 :BAN00005: 5 0.468297 0.700275 1.00000000 :BAN00006: 6 0.569677 0.903718 0.89506193 :BAN00007: 7 0.696304 0.903748 0.00633962 :BAN00008: 8 0.741330 0.927273 0.00000000 :BAN00009: 9 0.815730 1.395796 0.00000000 :BAN00010: 10 1.271315 2.213189 0.00000000 :BAN00011: 11 1.385143 2.213514 0.00000000 Energy to separate low and high energystates: 0.01156 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.7120469729 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3226 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2194 3.2516 1.8345 0.0136 0.0000 0.0000 0.0000 0.5398 1.2948 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9905 -3.0185 0.0001 -3.0193 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2194 0.3471 0.2610 0.5314 1.8342 0.5903 0.0134 0.6085 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.901402 :SUM : SUM OF EIGENVALUES = -7.463953248 QTL-B VALUE .EQ. 2.45161 in Band of energy 0.72999 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.45 in Band of energy 0.72999 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.818512499 Ry :2S 001: 2S -58.785453505 Ry :2PP001: 2P* -50.577806204 Ry :2P 001: 2P -49.663443236 Ry :3S 001: 3S -5.657848937 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.816357508 Ry :2S 001: 2S -58.697646068 Ry :2PP001: 2P* -50.510918995 Ry :2P 001: 2P -49.594818295 Ry :3S 001: 3S -5.473506164 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 7.761942 0.000000 15213.750639 15221.512580 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 39.902 0.000 -285.955 -246.053 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.606909 DN = 0.578728 TOT = 1.185638 :NTO001: CHARGE SPHERE 1 UP = 13.491005 DN = 11.321957 TOT = 24.812962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99860 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.580830 DN = 0.307284 TOT = 0.888114 :OTO001: CHARGE SPHERE 1 UP = 13.913227 DN = 11.198659 TOT = 25.111886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.5188761 DN = 0.3579884 TOT = 0.8768644 :DIS : CHARGE DISTANCE ( 0.518876 for atom 1 spin 1) 1.753729 ****************************************************** * 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 4.388E-01 , 5.855E+01 % :CHARG: CLM CHARGE /ATOM 89.72471 RMS 5.238E+01 , 2.325E+00 % INFO: Reducing dbase 2.00000E-02 1.75373E+00 1.51025E-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 3.20E-02 1.00E+00 :DIRM : MEMORY 1/12 RESCALE 8.52 :MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.0368 Expand 2.50 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.581795 DN = 0.315553 TOT = 0.897348 :CTO001: CHARGE SPHERE 1 UP = 13.900408 DN = 11.202244 TOT = 25.102652 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.26624 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.69816 :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 3.66843336E-02 -3.618E-04 -1.228E-02 :PUP002: 0 -1 -1 6.58210818E-02 -2.112E-03 -7.047E-02 :PUP003: 0 0 -2 7.27624029E-03 -4.186E-04 -1.396E-02 :PUP004: 1 -1 -2 5.00444749E-03 -4.859E-04 -1.622E-02 :PUP005: 0 -2 -2 -1.43861570E-04 -2.317E-05 -7.821E-04 :PUP006: 0 -1 -3 -7.68754200E-04 6.101E-05 2.019E-03 :PUP007: 2 -2 -2 -1.25606551E-04 9.740E-06 3.293E-04 :PUP008: 1 -2 -3 2.19843228E-05 5.515E-05 1.844E-03 :PUP009: 0 0 -4 4.04959730E-05 4.606E-06 1.529E-04 :PUP010: 1 -1 -4 1.55987555E-04 6.765E-06 2.258E-04 :PUP011: 0 -3 -3 7.67538726E-05 2.556E-06 8.568E-05 :PUP012: 0 -2 -4 1.02229746E-04 2.273E-06 7.629E-05 :PDN001: 0 0 0 1.93332765E-02 7.218E-05 2.276E-03 :PDN002: 0 -1 -1 3.30946026E-02 -1.227E-03 -4.091E-02 :PDN003: 0 0 -2 3.62099699E-03 -2.648E-04 -8.819E-03 :PDN004: 1 -1 -2 2.28136279E-03 -2.084E-04 -6.981E-03 :PDN005: 0 -2 -2 -2.13670855E-04 3.069E-07 1.656E-06 :PDN006: 0 -1 -3 -6.29577695E-04 -1.244E-06 -3.280E-05 :PDN007: 2 -2 -2 -8.55041343E-05 7.788E-06 2.594E-04 :PDN008: 1 -2 -3 -4.53459061E-05 1.129E-05 3.793E-04 :PDN009: 0 0 -4 1.76321489E-05 -3.743E-07 -1.187E-05 :PDN010: 1 -1 -4 7.62556998E-05 5.844E-08 3.021E-06 :PDN011: 0 -3 -3 3.86259589E-05 3.613E-07 1.220E-05 :PDN012: 0 -2 -4 4.36623278E-05 5.918E-07 2.018E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.17334661 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE003: 3. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.56188E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2479900E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1908552E-03 :DEN : DENSITY INTEGRAL = -1074.27329736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.78831 -0.78831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.70685 -0.78831 -0.91854 v5,v5c,v5x -1.70685 -0.78831 -0.91854 :VZERY:v0,v0c,v0x -0.89722 0.00000 -0.89722 v5,v5c,v5x -0.89722 0.00000 -0.89722 :VZERX:v0,v0c,v0x -0.89722 0.00000 -0.89722 v5,v5c,v5x -0.89722 0.00000 -0.89722 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.5122 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.5122 APW+lo :E1_0001: E( 1)= -3.2286 E(BOTTOM)= -3.278 E(TOP)= -3.179 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5309 E(BOTTOM)= 0.247 E(TOP)= 0.815 0 1 128 APW+lo :E0_0001: E( 0)= 0.5122 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2049800 -3.2049234 -3.2049234 -0.0489965 0.5170538 :EIG00006: 0.5170538 0.5175526 0.6355106 0.6355106 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :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 2 188 LOCAL ORBITAL :E2_0001: E( 2)= 0.6977 E(BOTTOM)= 0.400 E(TOP)= 0.996 0 1 135 APW+lo :E0_0001: E( 0)= 0.5122 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0243578 -3.0242983 -3.0242983 0.0581785 0.6810847 :EIG00006: 0.6810847 0.6816150 0.8061230 0.8061230 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04218606 -(T*S)/2 = -0.00001055 Chem Pot = 0.69647372 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.235627 -3.204930 1.00000000 :BAN00002: 2 -3.227339 -3.204923 1.00000000 :BAN00003: 3 -3.226993 -3.204723 1.00000000 :BAN00004: 4 -0.049368 0.418325 1.00000000 :BAN00005: 5 0.314888 0.526389 1.00000000 :BAN00006: 6 0.412181 0.709525 0.99906203 :BAN00007: 7 0.517235 0.709551 0.99759814 :BAN00008: 8 0.561586 0.731977 0.85659134 :BAN00009: 9 0.629370 1.267451 0.24889619 :BAN00010: 10 1.110730 2.212191 0.00000000 :BAN00011: 11 1.238315 2.211607 0.00000000 :BAN00012: 12 1.333318 2.212211 0.00000000 :BAN00013: 13 1.817292 2.212177 0.00000000 :BAN00014: 14 2.056507 2.210697 0.00000000 Energy to separate low and high energystates: -0.09937 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.6964737190 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5063 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2227 3.2480 4.0081 0.0210 0.0000 0.0000 0.0000 1.7091 2.2990 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2178 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2226 0.2415 0.2564 0.4127 4.0076 0.5358 0.0208 0.5243 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.102147 :SUM : SUM OF EIGENVALUES = -7.106628541 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.71448 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39898 in Band of energy 0.71448 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.71448 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04218606 -(T*S)/2 = -0.00001055 Chem Pot = 0.69647372 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.056578 -3.024306 1.00000000 :BAN00002: 2 -3.047780 -3.024298 1.00000000 :BAN00003: 3 -3.047380 -3.024111 1.00000000 :BAN00004: 4 0.057806 0.562045 1.00000000 :BAN00005: 5 0.458242 0.685769 1.00000000 :BAN00006: 6 0.558453 0.884846 0.89187889 :BAN00007: 7 0.681284 0.884874 0.00597341 :BAN00008: 8 0.726934 0.907760 0.00000000 :BAN00009: 9 0.799428 1.379641 0.00000000 :BAN00010: 10 1.253346 2.212041 0.00000000 :BAN00011: 11 1.376134 2.212169 0.00000000 Energy to separate low and high energystates: 0.00781 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.6964737190 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 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, D-EG,D-T2G :QTL001: 0.2182 3.2466 1.8469 0.0133 0.0000 0.0000 0.0000 0.5461 1.3006 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9908 -3.0378 0.0001 -3.0386 0.0000 10.0000 Q-s-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 0.2560 0.5225 1.8462 0.5782 0.0129 0.5965 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.897851 :SUM : SUM OF EIGENVALUES = -7.554014590 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.68 in Band of energy 0.45824 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.72305 in Band of energy 0.41643 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.72 in Band of energy 0.41643 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.852855555 Ry :2S 001: 2S -58.818385522 Ry :2PP001: 2P* -50.611121006 Ry :2P 001: 2P -49.696720380 Ry :3S 001: 3S -5.677881729 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.850755471 Ry :2S 001: 2S -58.730750429 Ry :2PP001: 2P* -50.544378003 Ry :2P 001: 2P -49.628242051 Ry :3S 001: 3S -5.493869001 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 7.693626 0.000000 15214.043903 15221.737529 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 37.045 0.000 -285.098 -248.053 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.595914 DN = 0.569770 TOT = 1.165684 :NTO001: CHARGE SPHERE 1 UP = 13.505558 DN = 11.327374 TOT = 24.832933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99862 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.581795 DN = 0.315553 TOT = 0.897348 :OTO001: CHARGE SPHERE 1 UP = 13.900408 DN = 11.202244 TOT = 25.102652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.4515813 DN = 0.3220703 TOT = 0.7736516 :DIS : CHARGE DISTANCE ( 0.451581 for atom 1 spin 1) 1.547303 ****************************************************** * 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 0.83326 RMS 4.308E-01 , 5.761E+01 % :CHARG: CLM CHARGE /ATOM 89.71174 RMS 4.895E+01 , 2.174E+00 % INFO: Reducing dbase 2.00000E-02 1.54730E+00 1.60784E-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 9.77E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.20E-02 1.00E+00 3 3.68E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 3.68E-02 1.09E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.4880E+00 0.1992E+00 0.4883E+00 0.4883E+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 -3.885781E-16 0.000000E+00 4.762214E-01 1.997596E+00 2.413078E-03 0.000000E+00 2 7.631302E-01 0.000000E+00 2.775558E-17 2.404085E-03 2.188369E+00 0.000000E+00 :INFO : Singular value 2.188E+00 Weight 1.000E+00 Projection 1.565E+00 :INFO : Singular value 2.413E-03 Weight 9.932E-01 Projection -9.981E+00 :RANK : ACTIVE 1.99/2 = 99.66 % :TRUST: Step 1.13E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 8.540E+00 Increment 7.276E-12 Iterations 130 DMIX 0.0178 :INFOA: Angle SubSpace to MSR1 2.02 :DIRM : MEMORY 2/12 RESCALE 8.39 RED 0.95 PRED 1.00 NEXT 0.85 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 2.296E-01 |PRATT|= 2.013E+00 ANGLE= 0.7 DEGREES :DIRQ : |MSR1|= 2.166E-01 |PRATT|= 1.950E+00 ANGLE= 2.7 DEGREES :DIRT : |MSR1|= 3.156E-01 |PRATT|= 2.803E+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 = 0.582555 DN = 0.343779 TOT = 0.926335 :CTO001: CHARGE SPHERE 1 UP = 13.857067 DN = 11.216599 TOT = 25.073665 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.23878 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.64047 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.87924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.52560675E-02 -1.428E-03 -1.228E-02 :PUP002: 0 -1 -1 5.80937819E-02 -7.727E-03 -6.807E-02 :PUP003: 0 0 -2 5.74684079E-03 -1.529E-03 -1.347E-02 :PUP004: 1 -1 -2 3.21767701E-03 -1.787E-03 -1.570E-02 :PUP005: 0 -2 -2 -2.34239038E-04 -9.038E-05 -7.760E-04 :PUP006: 0 -1 -3 -5.56262016E-04 2.125E-04 1.911E-03 :PUP007: 2 -2 -2 -8.79641738E-05 3.764E-05 3.263E-04 :PUP008: 1 -2 -3 2.27543431E-04 2.056E-04 1.794E-03 :PUP009: 0 0 -4 5.70052440E-05 1.651E-05 1.462E-04 :PUP010: 1 -1 -4 1.81130679E-04 2.514E-05 2.190E-04 :PUP011: 0 -3 -3 8.66192054E-05 9.865E-06 8.426E-05 :PUP012: 0 -2 -4 1.11068663E-04 8.839E-06 7.526E-05 :PDN001: 0 0 0 1.95277082E-02 1.944E-04 1.923E-03 :PDN002: 0 -1 -1 2.86249811E-02 -4.470E-03 -3.944E-02 :PDN003: 0 0 -2 2.65333753E-03 -9.677E-04 -8.501E-03 :PDN004: 1 -1 -2 1.50404824E-03 -7.773E-04 -6.802E-03 :PDN005: 0 -2 -2 -2.15577581E-04 -1.907E-06 -1.283E-05 :PDN006: 0 -1 -3 -6.32614464E-04 -3.037E-06 -2.059E-05 :PDN007: 2 -2 -2 -5.71775053E-05 2.833E-05 2.498E-04 :PDN008: 1 -2 -3 -2.32484456E-06 4.302E-05 3.725E-04 :PDN009: 0 0 -4 1.64263474E-05 -1.206E-06 -1.055E-05 :PDN010: 1 -1 -4 7.69177484E-05 6.620E-07 4.878E-06 :PDN011: 0 -3 -3 4.01383808E-05 1.512E-06 1.235E-05 :PDN012: 0 -2 -4 4.60832230E-05 2.421E-06 2.044E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.16386207 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE004: 4. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.56603E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2527837E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1922866E-03 :DEN : DENSITY INTEGRAL = -1072.45097895 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.78201 -0.78201 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.68863 -0.78201 -0.90662 v5,v5c,v5x -1.68863 -0.78201 -0.90662 :VZERY:v0,v0c,v0x -0.89084 0.00000 -0.89084 v5,v5c,v5x -0.89084 0.00000 -0.89084 :VZERX:v0,v0c,v0x -0.89084 0.00000 -0.89084 v5,v5c,v5x -0.89084 0.00000 -0.89084 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4982 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4982 APW+lo :E1_0001: E( 1)= -3.2879 E(BOTTOM)= -3.336 E(TOP)= -3.240 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.4839 E(BOTTOM)= 0.210 E(TOP)= 0.757 0 1 128 APW+lo :E0_0001: E( 0)= 0.4982 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2651051 -3.2650509 -3.2650509 -0.0537956 0.4720308 :EIG00006: 0.4720308 0.4725072 0.5848881 0.5848881 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :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)= -3.1093 E(BOTTOM)= -3.159 E(TOP)= -3.059 1 2 182 LOCAL ORBITAL :E2_0001: E( 2)= 0.6489 E(BOTTOM)= 0.361 E(TOP)= 0.937 0 1 129 APW+lo :E0_0001: E( 0)= 0.4982 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.0853201 -3.0852628 -3.0852628 0.0445741 0.6332679 :EIG00006: 0.6332679 0.6337773 0.7557712 0.7557712 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04646511 -(T*S)/2 = -0.00001162 Chem Pot = 0.64802092 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.294540 -3.265057 1.00000000 :BAN00002: 2 -3.286632 -3.265051 1.00000000 :BAN00003: 3 -3.286322 -3.264843 1.00000000 :BAN00004: 4 -0.054165 0.386109 1.00000000 :BAN00005: 5 0.282998 0.483038 1.00000000 :BAN00006: 6 0.378528 0.656240 0.99945375 :BAN00007: 7 0.472199 0.656265 0.99859604 :BAN00008: 8 0.514856 0.678054 0.87729976 :BAN00009: 9 0.579157 1.259571 0.24780106 :BAN00010: 10 1.082040 2.195727 0.00000000 :BAN00011: 11 1.212428 2.197584 0.00000000 :BAN00012: 12 1.322085 2.198204 0.00000000 :BAN00013: 13 1.790299 2.198162 0.00000000 :BAN00014: 14 2.042714 2.196613 0.00000000 Energy to separate low and high energystates: -0.10417 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.6480209154 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5618 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2167 3.2287 4.0908 0.0192 0.0000 0.0000 0.0000 1.7267 2.3640 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9919 -3.2774 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2166 0.2253 0.2368 0.3862 4.0903 0.4925 0.0191 0.4835 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.123150 :SUM : SUM OF EIGENVALUES = -7.469176644 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.39 in Band of energy 0.66474 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41950 in Band of energy 0.66584 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.42 in Band of energy 0.66584 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04646511 -(T*S)/2 = -0.00001162 Chem Pot = 0.64802092 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.116402 -3.085270 1.00000000 :BAN00002: 2 -3.107963 -3.085263 1.00000000 :BAN00003: 3 -3.107601 -3.085068 1.00000000 :BAN00004: 4 0.044203 0.526696 1.00000000 :BAN00005: 5 0.424521 0.641781 0.99999997 :BAN00006: 6 0.522128 0.829285 0.87124941 :BAN00007: 7 0.633455 0.829312 0.00560001 :BAN00008: 8 0.678517 0.851736 0.00000000 :BAN00009: 9 0.749355 1.363135 0.00000000 :BAN00010: 10 1.216713 2.197497 0.00000000 :BAN00011: 11 1.341998 2.198161 0.00000000 Energy to separate low and high energystates: -0.00580 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.6480209154 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3373 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2139 3.2268 1.8818 0.0119 0.0000 0.0000 0.0000 0.5630 1.3188 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9913 -3.0983 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2136 0.3192 0.2355 0.4890 1.8812 0.5389 0.0118 0.5569 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.876850 :SUM : SUM OF EIGENVALUES = -7.847405877 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.49 in Band of energy 0.42452 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.53024 in Band of energy 0.38672 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.53 in Band of energy 0.38672 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.956522600 Ry :2S 001: 2S -58.919228925 Ry :2PP001: 2P* -50.712907328 Ry :2P 001: 2P -49.798410865 Ry :3S 001: 3S -5.740711261 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.954617248 Ry :2S 001: 2S -58.831844619 Ry :2PP001: 2P* -50.646399380 Ry :2P 001: 2P -49.730169238 Ry :3S 001: 3S -5.557432628 Ry :CINT001 Core Integral Atom 1 Up 5.999357 Dn 5.999321 Total 11.998678 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.484079 0.000000 15214.902842 15222.386920 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 24.615 0.000 -281.701 -257.086 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.561361 DN = 0.539293 TOT = 1.100654 :NTO001: CHARGE SPHERE 1 UP = 13.561141 DN = 11.336873 TOT = 24.898014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99867 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.582555 DN = 0.343779 TOT = 0.926335 :OTO001: CHARGE SPHERE 1 UP = 13.857067 DN = 11.216599 TOT = 25.073665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.2417394 DN = 0.2074736 TOT = 0.4492131 :DIS : CHARGE DISTANCE ( 0.241739 for atom 1 spin 1) 0.898426 ****************************************************** * 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 0.79359 RMS 3.968E-01 , 5.398E+01 % :CHARG: CLM CHARGE /ATOM 89.67400 RMS 3.795E+01 , 1.688E+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 9.77E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.20E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.09E-01 1.00E+00 4 3.91E-02 -1.00E+00 8.50E-01 -1.00E+01 1.00E+00 1.13E-01 3.16E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.5074E+00 0.2640E+00 0.5075E+00 0.5075E+00 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : SLambda= 0.2500000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.188582E+00 0.000000E+00 7.723452E-01 2.999051E+00 3.296197E+00 0.000000E+00 2 1.251846E-16 0.000000E+00 9.323583E-05 8.638543E-04 9.077891E-04 0.000000E+00 3 1.957009E-04 0.000000E+00 -2.890754E-17 8.562155E-05 8.961980E-05 0.000000E+00 :INFO : Singular value 3.296E+00 Weight 1.000E+00 Projection 9.727E-01 :INFO : Singular value 9.078E-04 Weight 9.016E-01 Projection 3.593E+01 :INFO : Singular value 8.962E-05 Weight 8.198E-02 Projection -5.621E+00 :RANK : ACTIVE 1.98/3 = 66.12 % :TRUST: Step 2.23E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 8.257E+00 Increment 7.276E-12 Iterations 128 DMIX 0.0294 :INFOA: Angle SubSpace to MSR1 3.34 :DIRM : MEMORY 3/12 RESCALE 8.12 RED 0.84 PRED 0.85 NEXT 0.73 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 4.103E-01 |PRATT|= 1.740E+00 ANGLE= 5.2 DEGREES :DIRQ : |MSR1|= 3.100E-01 |PRATT|= 1.514E+00 ANGLE= 22.4 DEGREES :DIRT : |MSR1|= 5.142E-01 |PRATT|= 2.306E+00 ANGLE= 15.1 DEGREES :MIX : MSD1 REGULARIZATION: 3.00E-04 GREED: 0.0438 LMStep 0.44 0.223 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.565962 DN = 0.378648 TOT = 0.944610 :CTO001: CHARGE SPHERE 1 UP = 13.809707 DN = 11.245683 TOT = 25.055390 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.18731 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.56402 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.75134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 3.20977070E-02 -3.158E-03 -1.198E-02 :PUP002: 0 -1 -1 4.46373754E-02 -1.346E-02 -5.943E-02 :PUP003: 0 0 -2 3.08857329E-03 -2.658E-03 -1.173E-02 :PUP004: 1 -1 -2 3.97254832E-05 -3.178E-03 -1.380E-02 :PUP005: 0 -2 -2 -4.30668607E-04 -1.964E-04 -7.442E-04 :PUP006: 0 -1 -3 -2.59770931E-04 2.965E-04 1.545E-03 :PUP007: 2 -2 -2 -7.09555868E-06 8.087E-05 3.149E-04 :PUP008: 1 -2 -3 6.16269959E-04 3.887E-04 1.614E-03 :PUP009: 0 0 -4 8.31762011E-05 2.617E-05 1.225E-04 :PUP010: 1 -1 -4 2.27694545E-04 4.656E-05 1.940E-04 :PUP011: 0 -3 -3 1.07732882E-04 2.111E-05 7.902E-05 :PUP012: 0 -2 -4 1.30378885E-04 1.931E-05 7.123E-05 :PDN001: 0 0 0 1.93860383E-02 -1.417E-04 7.871E-04 :PDN002: 0 -1 -1 2.10180527E-02 -7.607E-03 -3.410E-02 :PDN003: 0 0 -2 9.57985121E-04 -1.695E-03 -7.398E-03 :PDN004: 1 -1 -2 4.95843668E-05 -1.454E-03 -6.123E-03 :PDN005: 0 -2 -2 -2.33972342E-04 -1.839E-05 -4.725E-05 :PDN006: 0 -1 -3 -6.31543484E-04 1.071E-06 1.191E-05 :PDN007: 2 -2 -2 -9.28722487E-06 4.789E-05 2.151E-04 :PDN008: 1 -2 -3 8.27764692E-05 8.510E-05 3.414E-04 :PDN009: 0 0 -4 1.53808915E-05 -1.045E-06 -6.277E-06 :PDN010: 1 -1 -4 8.08624760E-05 3.945E-06 1.009E-05 :PDN011: 0 -3 -3 4.39342252E-05 3.796E-06 1.221E-05 :PDN012: 0 -2 -4 5.18819650E-05 5.799E-06 2.056E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14438567 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE005: 5. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.55812E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2691809E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2084051E-03 :DEN : DENSITY INTEGRAL = -1071.53105389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.75416 -0.75416 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.63116 -0.75416 -0.87700 v5,v5c,v5x -1.63116 -0.75416 -0.87700 :VZERY:v0,v0c,v0x -0.87250 0.00000 -0.87250 v5,v5c,v5x -0.87250 0.00000 -0.87250 :VZERX:v0,v0c,v0x -0.87250 0.00000 -0.87250 v5,v5c,v5x -0.87250 0.00000 -0.87250 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4536 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4536 APW+lo :E1_0001: E( 1)= -3.3248 E(BOTTOM)= -3.372 E(TOP)= -3.278 1 2 165 LOCAL ORBITAL :E2_0001: E( 2)= 0.4528 E(BOTTOM)= 0.184 E(TOP)= 0.721 0 1 122 APW+lo :E0_0001: E( 0)= 0.4536 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3024386 -3.3023854 -3.3023854 -0.0619499 0.4424529 :EIG00006: 0.4424529 0.4429184 0.5510543 0.5510543 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4536 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4536 APW+lo :E1_0001: E( 1)= -3.1446 E(BOTTOM)= -3.194 E(TOP)= -3.095 1 2 182 LOCAL ORBITAL :E2_0001: E( 2)= 0.6162 E(BOTTOM)= 0.330 E(TOP)= 0.902 0 1 132 APW+lo :E0_0001: E( 0)= 0.4536 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1208452 -3.1207883 -3.1207883 0.0210467 0.6002412 :EIG00006: 0.6002412 0.6007453 0.7237230 0.7237230 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04727464 -(T*S)/2 = -0.00001182 Chem Pot = 0.61596201 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.331291 -3.302392 1.00000000 :BAN00002: 2 -3.323566 -3.302385 1.00000000 :BAN00003: 3 -3.323272 -3.302174 1.00000000 :BAN00004: 4 -0.062319 0.362840 1.00000000 :BAN00005: 5 0.258884 0.453377 1.00000000 :BAN00006: 6 0.353798 0.622668 0.99956140 :BAN00007: 7 0.442616 0.622693 0.99886827 :BAN00008: 8 0.484444 0.644316 0.88342100 :BAN00009: 9 0.545581 1.250012 0.24527960 :BAN00010: 10 1.062286 2.153462 0.00000000 :BAN00011: 11 1.194213 2.153572 0.00000000 :BAN00012: 12 1.310336 2.153569 0.00000000 :BAN00013: 13 1.771364 2.153451 0.00000000 :BAN00014: 14 2.029542 2.153376 0.00000000 Energy to separate low and high energystates: -0.11232 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.6159620064 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5848 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2135 3.2178 4.1291 0.0182 0.0000 0.0000 0.0000 1.7373 2.3921 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9919 -3.3145 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2133 0.2109 0.2257 0.3655 4.1285 0.4630 0.0177 0.4554 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.127129 :SUM : SUM OF EIGENVALUES = -7.715652025 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.33 in Band of energy 0.63097 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.40483 in Band of energy 0.63383 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.63383 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04727464 -(T*S)/2 = -0.00001182 Chem Pot = 0.61596201 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.151655 -3.120795 1.00000000 :BAN00002: 2 -3.143306 -3.120788 1.00000000 :BAN00003: 3 -3.142954 -3.120591 1.00000000 :BAN00004: 4 0.020676 0.496969 1.00000000 :BAN00005: 5 0.396403 0.609158 0.99999998 :BAN00006: 6 0.491868 0.794404 0.86665860 :BAN00007: 7 0.600425 0.794431 0.00621115 :BAN00008: 8 0.645900 0.817037 0.00000000 :BAN00009: 9 0.717305 1.338522 0.00000000 :BAN00010: 10 1.187556 2.153102 0.00000000 :BAN00011: 11 1.313396 2.153580 0.00000000 Energy to separate low and high energystates: -0.02932 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.6159620064 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3416 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2129 3.2216 1.8922 0.0118 0.0000 0.0000 0.0000 0.5642 1.3281 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.1337 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2126 0.2934 0.2303 0.4601 1.8918 0.5086 0.0117 0.5266 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.872871 :SUM : SUM OF EIGENVALUES = -8.039515595 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.44 in Band of energy 0.39640 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.47884 in Band of energy 0.35884 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.48 in Band of energy 0.35884 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.990576971 Ry :2S 001: 2S -58.963238034 Ry :2PP001: 2P* -50.755587968 Ry :2P 001: 2P -49.841197431 Ry :3S 001: 3S -5.779288872 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -511.988937095 Ry :2S 001: 2S -58.873567820 Ry :2PP001: 2P* -50.687380639 Ry :2P 001: 2P -49.771208418 Ry :3S 001: 3S -5.593688807 Ry :CINT001 Core Integral Atom 1 Up 5.999370 Dn 5.999327 Total 11.998697 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.401093 0.000000 15214.997175 15222.398268 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: 7.368 0.000 -274.407 -267.038 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.542401 DN = 0.531214 TOT = 1.073615 :NTO001: CHARGE SPHERE 1 UP = 13.584092 DN = 11.340979 TOT = 24.925071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99869 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.565962 DN = 0.378648 TOT = 0.944610 :OTO001: CHARGE SPHERE 1 UP = 13.809707 DN = 11.245683 TOT = 25.055390 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.1709638 DN = 0.1368688 TOT = 0.3078326 :DIS : CHARGE DISTANCE ( 0.170964 for atom 1 spin 1) 0.615665 ****************************************************** * 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 0.71557 RMS 3.123E-01 , 4.620E+01 % :CHARG: CLM CHARGE /ATOM 89.67157 RMS 2.961E+01 , 1.318E+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 9.77E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.20E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.09E-01 1.00E+00 4 3.91E-02 8.36E-01 8.50E-01 2.23E-01 2.50E-01 1.13E-01 3.16E-01 1.00E+00 5 4.38E-02 -1.00E+00 7.29E-01 -1.00E+01 1.00E+00 2.23E-01 5.14E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.7984E+00 0.3465E+00 0.1051E+01 0.8097E+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 2.663769E+00 0.000000E+00 2.532141E+00 3.862184E+00 4.521273E+00 0.000000E+00 2 5.578842E-02 0.000000E+00 1.742425E-02 1.375483E-01 1.583496E-01 0.000000E+00 3 8.251545E-06 0.000000E+00 3.864185E-07 2.434774E-04 2.446363E-04 0.000000E+00 4 -8.035252E-17 0.000000E+00 -1.477149E-16 2.402111E-05 2.430039E-05 0.000000E+00 :INFO : Singular value 4.521E+00 Weight 1.000E+00 Projection 8.329E-01 :INFO : Singular value 1.583E-01 Weight 1.000E+00 Projection -2.037E+00 :INFO : Singular value 2.446E-04 Weight 2.863E-01 Projection 3.773E+00 :INFO : Singular value 2.430E-05 Weight 3.943E-03 Projection -7.851E-02 :RANK : ACTIVE 2.29/4 = 57.26 % :TRUST: Step 3.23E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.621E+00 Increment 7.276E-12 Iterations 111 DMIX 0.0274 :INFOA: Angle SubSpace to MSR1 7.38 :DIRM : MEMORY 4/12 RESCALE 7.92 RED 0.78 PRED 0.73 NEXT 0.65 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 4.421E-01 |PRATT|= 1.309E+00 ANGLE= 3.1 DEGREES :DIRQ : |MSR1|= 3.591E-01 |PRATT|= 1.182E+00 ANGLE= 14.1 DEGREES :DIRT : |MSR1|= 5.696E-01 |PRATT|= 1.763E+00 ANGLE= 9.9 DEGREES :MIX : MSD1 REGULARIZATION: 3.86E-04 GREED: 0.0506 LMStep 0.32 0.323 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.551390 DN = 0.422060 TOT = 0.973450 :CTO001: CHARGE SPHERE 1 UP = 13.748854 DN = 11.277696 TOT = 25.026550 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.12933 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.47116 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.60049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.87128773E-02 -3.385E-03 -9.438E-03 :PUP002: 0 -1 -1 2.95807033E-02 -1.506E-02 -4.547E-02 :PUP003: 0 0 -2 1.14669569E-04 -2.974E-03 -8.965E-03 :PUP004: 1 -1 -2 -3.49877600E-03 -3.539E-03 -1.056E-02 :PUP005: 0 -2 -2 -6.40738728E-04 -2.101E-04 -5.774E-04 :PUP006: 0 -1 -3 9.19390455E-05 3.517E-04 1.181E-03 :PUP007: 2 -2 -2 7.90860731E-05 8.618E-05 2.417E-04 :PUP008: 1 -2 -3 1.04192107E-03 4.257E-04 1.230E-03 :PUP009: 0 0 -4 1.13199772E-04 3.002E-05 9.368E-05 :PUP010: 1 -1 -4 2.79010330E-04 5.132E-05 1.479E-04 :PUP011: 0 -3 -3 1.30180157E-04 2.245E-05 5.963E-05 :PUP012: 0 -2 -4 1.50853615E-04 2.047E-05 5.398E-05 :PDN001: 0 0 0 1.93722812E-02 -1.376E-05 6.874E-04 :PDN002: 0 -1 -1 1.24347470E-02 -8.583E-03 -2.625E-02 :PDN003: 0 0 -2 -9.42789548E-04 -1.901E-03 -5.711E-03 :PDN004: 1 -1 -2 -1.54849519E-03 -1.598E-03 -4.674E-03 :PDN005: 0 -2 -2 -2.49404878E-04 -1.543E-05 -2.762E-05 :PDN006: 0 -1 -3 -6.33691026E-04 -2.148E-06 -1.325E-06 :PDN007: 2 -2 -2 4.52709643E-05 5.456E-05 1.688E-04 :PDN008: 1 -2 -3 1.75879035E-04 9.310E-05 2.655E-04 :PDN009: 0 0 -4 1.38139056E-05 -1.567E-06 -5.439E-06 :PDN010: 1 -1 -4 8.43826124E-05 3.520E-06 6.806E-06 :PDN011: 0 -3 -3 4.78699407E-05 3.936E-06 9.211E-06 :PDN012: 0 -2 -4 5.78857123E-05 6.004E-06 1.526E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14329941 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE006: 6. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.55318E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2868194E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2239637E-03 :DEN : DENSITY INTEGRAL = -1069.96221733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.72731 -0.72731 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.56752 -0.72731 -0.84021 v5,v5c,v5x -1.56752 -0.72731 -0.84021 :VZERY:v0,v0c,v0x -0.85132 0.00000 -0.85132 v5,v5c,v5x -0.85132 0.00000 -0.85132 :VZERX:v0,v0c,v0x -0.85132 0.00000 -0.85132 v5,v5c,v5x -0.85132 0.00000 -0.85132 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4201 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4201 APW+lo :E1_0001: E( 1)= -3.3820 E(BOTTOM)= -3.428 E(TOP)= -3.336 1 2 160 LOCAL ORBITAL :E2_0001: E( 2)= 0.4056 E(BOTTOM)= 0.146 E(TOP)= 0.665 0 1 123 APW+lo :E0_0001: E( 0)= 0.4201 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3602913 -3.3602399 -3.3602399 -0.0707429 0.3973100 :EIG00006: 0.3973100 0.3977575 0.4998308 0.4998308 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.4201 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.4201 APW+lo :E1_0001: E( 1)= -3.2008 E(BOTTOM)= -3.249 E(TOP)= -3.152 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.5671 E(BOTTOM)= 0.287 E(TOP)= 0.847 0 1 128 APW+lo :E0_0001: E( 0)= 0.4201 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1775339 -3.1774784 -3.1774784 -0.0043746 0.5511654 :EIG00006: 0.5511654 0.5516563 0.6744831 0.6744831 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04965543 -(T*S)/2 = -0.00001241 Chem Pot = 0.56770040 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.388171 -3.360246 1.00000000 :BAN00002: 2 -3.380748 -3.360240 1.00000000 :BAN00003: 3 -3.380482 -3.360024 1.00000000 :BAN00004: 4 -0.071111 0.327678 1.00000000 :BAN00005: 5 0.223310 0.408248 1.00000000 :BAN00006: 6 0.317617 0.570840 0.99982249 :BAN00007: 7 0.397463 0.570864 0.99953819 :BAN00008: 8 0.437896 0.591670 0.90270935 :BAN00009: 9 0.494730 1.238695 0.24192968 :BAN00010: 10 1.034922 2.120137 0.00000000 :BAN00011: 11 1.169031 2.119941 0.00000000 :BAN00012: 12 1.295574 2.120134 0.00000000 :BAN00013: 13 1.745141 2.120128 0.00000000 :BAN00014: 14 2.012317 2.119997 0.00000000 Energy to separate low and high energystates: -0.12111 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5677003998 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6342 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2074 3.1982 4.2060 0.0170 0.0000 0.0000 0.0000 1.7547 2.4513 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9920 -3.3719 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2071 0.1912 0.2058 0.3337 4.2052 0.4188 0.0164 0.4125 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.144002 :SUM : SUM OF EIGENVALUES = -8.086385176 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.22 in Band of energy 0.57881 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41039 in Band of energy 0.58567 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.58567 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04965543 -(T*S)/2 = -0.00001241 Chem Pot = 0.56770040 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.207638 -3.177485 1.00000000 :BAN00002: 2 -3.199516 -3.177478 1.00000000 :BAN00003: 3 -3.199186 -3.177276 1.00000000 :BAN00004: 4 -0.004745 0.455807 1.00000000 :BAN00005: 5 0.357567 0.561011 0.99999997 :BAN00006: 6 0.449396 0.740473 0.84919089 :BAN00007: 7 0.551342 0.740499 0.00680941 :BAN00008: 8 0.598150 0.762503 0.00000000 :BAN00009: 9 0.668184 1.310924 0.00000000 :BAN00010: 10 1.147886 2.120083 0.00000000 :BAN00011: 11 1.275184 2.120017 0.00000000 Energy to separate low and high energystates: -0.05475 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5677003998 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3464 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2096 3.2071 1.9154 0.0111 0.0000 0.0000 0.0000 0.5710 1.3443 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.1901 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2093 0.2621 0.2156 0.4199 1.9147 0.4655 0.0105 0.4830 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.856001 :SUM : SUM OF EIGENVALUES = -8.332463539 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.33 in Band of energy 0.35757 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.34879 in Band of energy 0.32194 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.35 in Band of energy 0.32194 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.064595188 Ry :2S 001: 2S -59.044158721 Ry :2PP001: 2P* -50.835824460 Ry :2P 001: 2P -49.921479321 Ry :3S 001: 3S -5.839327333 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.063279838 Ry :2S 001: 2S -58.952699414 Ry :2PP001: 2P* -50.766313349 Ry :2P 001: 2P -49.850146987 Ry :3S 001: 3S -5.652099772 Ry :CINT001 Core Integral Atom 1 Up 5.999391 Dn 5.999343 Total 11.998734 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.218067 0.000000 15215.448617 15222.666685 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -15.196 0.000 -267.188 -282.384 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.509919 DN = 0.509695 TOT = 1.019614 :NTO001: CHARGE SPHERE 1 UP = 13.633465 DN = 11.345644 TOT = 24.979109 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.551390 DN = 0.422060 TOT = 0.973450 :OTO001: CHARGE SPHERE 1 UP = 13.748854 DN = 11.277696 TOT = 25.026550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0707967 DN = 0.0580358 TOT = 0.1288325 :DIS : CHARGE DISTANCE ( 0.070797 for atom 1 spin 1) 0.257665 ****************************************************** * 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 0.63948 RMS 2.182E-01 , 3.505E+01 % :CHARG: CLM CHARGE /ATOM 89.65456 RMS 1.915E+01 , 8.536E-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 9.77E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.20E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.09E-01 1.00E+00 4 3.91E-02 8.36E-01 8.50E-01 2.23E-01 2.50E-01 1.13E-01 3.16E-01 1.00E+00 5 4.38E-02 7.76E-01 7.29E-01 3.23E-01 2.50E-01 2.23E-01 5.14E-01 1.00E+00 6 5.06E-02 -1.00E+00 6.54E-01 -1.00E+01 1.00E+00 3.23E-01 5.70E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.8020E+00 0.2794E+00 0.1051E+01 0.8045E+00 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : SLambda= 0.9662365 Max 0.9662365 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.394458E+00 0.000000E+00 3.210819E+00 4.961451E+00 8.236435E+00 0.000000E+00 2 1.566706E-02 0.000000E+00 5.029761E-03 3.792958E-02 5.793939E-02 0.000000E+00 3 7.481633E-05 0.000000E+00 2.773299E-05 5.763190E-04 6.446525E-04 0.000000E+00 4 -4.455874E-07 0.000000E+00 9.905506E-08 3.572435E-05 3.154277E-05 0.000000E+00 5 -1.278739E-16 0.000000E+00 -7.191506E-17 7.771475E-06 8.295269E-06 0.000000E+00 :INFO : Singular value 8.236E+00 Weight 1.000E+00 Projection 4.725E-01 :INFO : Singular value 5.794E-02 Weight 9.999E-01 Projection -3.667E+00 :INFO : Singular value 6.454E-04 Weight 6.285E-01 Projection 1.780E+00 :INFO : Singular value 3.158E-05 Weight 4.035E-03 Projection 9.202E-02 :INFO : Singular value 8.275E-06 Weight 2.781E-04 Projection -8.709E-03 :RANK : ACTIVE 2.63/5 = 52.66 % :TRUST: Step 4.85E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.627E+00 Increment 7.276E-12 Iterations 109 DMIX 0.0483 :INFOA: Angle SubSpace to MSR1 1.53 :DIRM : MEMORY 5/8 RESCALE 7.73 RED 0.66 PRED 0.65 NEXT 0.55 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 4.324E-01 |PRATT|= 8.665E-01 ANGLE= 2.6 DEGREES :DIRQ : |MSR1|= 3.565E-01 |PRATT|= 7.653E-01 ANGLE= 17.5 DEGREES :DIRT : |MSR1|= 5.604E-01 |PRATT|= 1.156E+00 ANGLE= 11.7 DEGREES :MIX : MSD1 REGULARIZATION: 4.96E-04 GREED: 0.0673 LMStep 0.47 0.485 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.525544 DN = 0.458557 TOT = 0.984101 :CTO001: CHARGE SPHERE 1 UP = 13.704508 DN = 11.311392 TOT = 25.015899 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.06699 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.39312 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.46010 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.50161263E-02 -3.697E-03 -7.111E-03 :PUP002: 0 -1 -1 1.51145785E-02 -1.447E-02 -2.955E-02 :PUP003: 0 0 -2 -2.73723469E-03 -2.852E-03 -5.813E-03 :PUP004: 1 -1 -2 -6.93472480E-03 -3.436E-03 -6.927E-03 :PUP005: 0 -2 -2 -8.64863657E-04 -2.241E-04 -4.198E-04 :PUP006: 0 -1 -3 3.93477500E-04 3.015E-04 6.969E-04 :PUP007: 2 -2 -2 1.69590469E-04 9.050E-05 1.769E-04 :PUP008: 1 -2 -3 1.46426740E-03 4.223E-04 8.264E-04 :PUP009: 0 0 -4 1.40764441E-04 2.756E-05 5.737E-05 :PUP010: 1 -1 -4 3.29494226E-04 5.048E-05 9.678E-05 :PUP011: 0 -3 -3 1.53413507E-04 2.323E-05 4.131E-05 :PUP012: 0 -2 -4 1.72292548E-04 2.144E-05 3.785E-05 :PDN001: 0 0 0 1.91733257E-02 -1.990E-04 4.065E-05 :PDN002: 0 -1 -1 4.19225069E-03 -8.242E-03 -1.705E-02 :PDN003: 0 0 -2 -2.80072444E-03 -1.858E-03 -3.759E-03 :PDN004: 1 -1 -2 -3.12367625E-03 -1.575E-03 -3.116E-03 :PDN005: 0 -2 -2 -2.66480333E-04 -1.708E-05 -2.497E-05 :PDN006: 0 -1 -3 -6.40539045E-04 -6.848E-06 -3.547E-06 :PDN007: 2 -2 -2 9.91231980E-05 5.385E-05 1.128E-04 :PDN008: 1 -2 -3 2.72170593E-04 9.629E-05 1.843E-04 :PDN009: 0 0 -4 1.23491025E-05 -1.465E-06 -2.937E-06 :PDN010: 1 -1 -4 8.85011233E-05 4.119E-06 6.097E-06 :PDN011: 0 -3 -3 5.21893119E-05 4.319E-06 6.483E-06 :PDN012: 0 -2 -4 6.41710406E-05 6.285E-06 1.069E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14261674 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE007: 7. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.54032E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3112643E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2469298E-03 :DEN : DENSITY INTEGRAL = -1069.80990240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.69233 -0.69233 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.48415 -0.69233 -0.79182 v5,v5c,v5x -1.48415 -0.69233 -0.79182 :VZERY:v0,v0c,v0x -0.82363 0.00000 -0.82363 v5,v5c,v5x -0.82363 0.00000 -0.82363 :VZERX:v0,v0c,v0x -0.82363 0.00000 -0.82363 v5,v5c,v5x -0.82363 0.00000 -0.82363 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3735 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3735 APW+lo :E1_0001: E( 1)= -3.3959 E(BOTTOM)= -3.442 E(TOP)= -3.350 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3924 E(BOTTOM)= 0.134 E(TOP)= 0.651 0 1 124 APW+lo :E0_0001: E( 0)= 0.3735 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3742737 -3.3742225 -3.3742225 -0.0778481 0.3851709 :EIG00006: 0.3851709 0.3856167 0.4848900 0.4848900 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3735 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3735 APW+lo :E1_0001: E( 1)= -3.2123 E(BOTTOM)= -3.261 E(TOP)= -3.163 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.5526 E(BOTTOM)= 0.270 E(TOP)= 0.835 0 1 125 APW+lo :E0_0001: E( 0)= 0.3735 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1888303 -3.1887742 -3.1887742 -0.0283311 0.5354669 :EIG00006: 0.5354669 0.5359630 0.6619394 0.6619394 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04849087 -(T*S)/2 = -0.00001212 Chem Pot = 0.55383579 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.402071 -3.374229 1.00000000 :BAN00002: 2 -3.394674 -3.374223 1.00000000 :BAN00003: 3 -3.394411 -3.374006 1.00000000 :BAN00004: 4 -0.078217 0.316832 1.00000000 :BAN00005: 5 0.210739 0.395564 1.00000000 :BAN00006: 6 0.306254 0.558148 0.99973028 :BAN00007: 7 0.385323 0.558172 0.99929576 :BAN00008: 8 0.425639 0.578915 0.89238265 :BAN00009: 9 0.479917 1.231437 0.23938073 :BAN00010: 10 1.025800 2.073260 0.00000000 :BAN00011: 11 1.160493 2.073249 0.00000000 :BAN00012: 12 1.287159 2.073508 0.00000000 :BAN00013: 13 1.736393 2.073471 0.00000000 :BAN00014: 14 2.003491 2.072696 0.00000000 Energy to separate low and high energystates: -0.12822 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5538357861 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6261 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2064 3.1949 4.2021 0.0165 0.0000 0.0000 0.0000 1.7584 2.4439 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9920 -3.3859 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2063 0.1826 0.2024 0.3228 4.2018 0.4055 0.0162 0.3999 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.130790 :SUM : SUM OF EIGENVALUES = -8.198291547 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.21 in Band of energy 0.56609 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.35773 in Band of energy 0.57163 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.36 in Band of energy 0.57163 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04849087 -(T*S)/2 = -0.00001212 Chem Pot = 0.55383579 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.219233 -3.188781 1.00000000 :BAN00002: 2 -3.211021 -3.188774 1.00000000 :BAN00003: 3 -3.210684 -3.188573 1.00000000 :BAN00004: 4 -0.028702 0.437386 1.00000000 :BAN00005: 5 0.340362 0.545022 1.00000000 :BAN00006: 6 0.431476 0.726808 0.86126133 :BAN00007: 7 0.535647 0.726834 0.00794925 :BAN00008: 8 0.582897 0.749070 0.00000000 :BAN00009: 9 0.655463 1.287301 0.00000000 :BAN00010: 10 1.129642 2.073476 0.00000000 :BAN00011: 11 1.256205 2.073404 0.00000000 Energy to separate low and high energystates: -0.07870 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5538357861 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 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, D-EG,D-T2G :QTL001: 0.2111 3.2136 1.9111 0.0112 0.0000 0.0000 0.0000 0.5630 1.3481 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2015 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2406 0.2222 0.4024 1.9106 0.4486 0.0111 0.4665 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.869211 :SUM : SUM OF EIGENVALUES = -8.412003088 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.38 in Band of energy 0.34036 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39803 in Band of energy 0.30246 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.40 in Band of energy 0.30246 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.050191047 Ry :2S 001: 2S -59.042706163 Ry :2PP001: 2P* -50.832271230 Ry :2P 001: 2P -49.918104439 Ry :3S 001: 3S -5.853341334 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.049177063 Ry :2S 001: 2S -58.948267384 Ry :2PP001: 2P* -50.760538339 Ry :2P 001: 2P -49.844488210 Ry :3S 001: 3S -5.662815078 Ry :CINT001 Core Integral Atom 1 Up 5.999393 Dn 5.999337 Total 11.998730 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.239693 0.000000 15215.085489 15222.325182 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -33.337 0.000 -259.914 -293.251 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.504736 DN = 0.518812 TOT = 1.023547 :NTO001: CHARGE SPHERE 1 UP = 13.625439 DN = 11.349732 TOT = 24.975172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.525544 DN = 0.458557 TOT = 0.984101 :OTO001: CHARGE SPHERE 1 UP = 13.704508 DN = 11.311392 TOT = 25.015899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0478052 DN = 0.0364108 TOT = 0.0842160 :DIS : CHARGE DISTANCE ( 0.047805 for atom 1 spin 1) 0.168432 ****************************************************** * 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 0.56917 RMS 1.126E-01 , 2.011E+01 % :CHARG: CLM CHARGE /ATOM 89.67472 RMS 1.229E+01 , 5.479E-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 9.77E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.20E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.09E-01 1.00E+00 4 3.91E-02 8.36E-01 8.50E-01 2.23E-01 2.50E-01 1.13E-01 3.16E-01 1.00E+00 5 4.38E-02 7.76E-01 7.29E-01 3.23E-01 2.50E-01 2.23E-01 5.14E-01 1.00E+00 6 5.06E-02 6.64E-01 6.54E-01 4.85E-01 9.66E-01 3.23E-01 5.70E-01 1.00E+00 7 6.73E-02 -1.00E+00 5.52E-01 -1.00E+01 1.00E+00 4.85E-01 5.60E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9565E+00 0.4068E+00 0.1112E+01 0.9851E+00 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : SLambda= 0.9828931 Max 0.9828931 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.228297E+00 0.000000E+00 5.463154E+00 5.629156E+00 1.074771E+01 0.000000E+00 2 1.024686E-01 0.000000E+00 2.618814E-02 3.701648E-01 4.911837E-01 0.000000E+00 3 3.051707E-05 2.496540E-05 1.138423E-04 5.961922E-04 5.970094E-04 0.000000E+00 4 3.051707E-05 -2.496540E-05 8.679986E-07 6.852992E-05 1.235938E-04 0.000000E+00 5 4.414667E-07 0.000000E+00 1.733525E-08 1.008256E-05 1.198983E-05 0.000000E+00 6 6.658839E-17 0.000000E+00 1.860127E-16 4.783161E-06 4.991437E-06 0.000000E+00 :DLIM : Increased using Multisecant Shanno-Phua :INFO : Singular value 1.075E+01 Weight 1.000E+00 Projection 2.667E-01 :INFO : Singular value 4.912E-01 Weight 1.000E+00 Projection -2.433E-01 :INFO : Singular value 6.022E-04 Weight 5.336E-01 Projection 4.374E-02 :INFO : Singular value 1.281E-04 Weight 4.927E-02 Projection -1.325E+00 :INFO : Singular value 1.149E-05 Weight 4.165E-04 Projection 6.006E-03 :INFO : Singular value 4.980E-06 Weight 7.827E-05 Projection -4.120E-04 :RANK : ACTIVE 2.58/6 = 43.06 % :TRUST: Step 7.36E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 2.155E-01 Increment 7.276E-12 Iterations 97 DMIX 0.0942 :INFOA: Angle SubSpace to MSR1 0.83 :DIRM : MEMORY 6/8 RESCALE 7.78 RED 0.57 PRED 0.55 NEXT 0.40 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 3.710E-01 |PRATT|= 4.451E-01 ANGLE= 5.4 DEGREES :DIRQ : |MSR1|= 3.167E-01 |PRATT|= 4.914E-01 ANGLE= 22.5 DEGREES :DIRT : |MSR1|= 4.878E-01 |PRATT|= 6.630E-01 ANGLE= 17.7 DEGREES :MIX : MSE1 REGULARIZATION: 5.63E-04 GREED: 0.1012 LMStep 0.74 0.736 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.505537 DN = 0.494243 TOT = 0.999781 :CTO001: CHARGE SPHERE 1 UP = 13.659592 DN = 11.340628 TOT = 25.000219 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.01129 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.31896 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.33026 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.19216140E-02 -3.095E-03 -3.578E-03 :PUP002: 0 -1 -1 2.68404392E-03 -1.243E-02 -1.493E-02 :PUP003: 0 0 -2 -5.18762022E-03 -2.450E-03 -2.933E-03 :PUP004: 1 -1 -2 -9.87489021E-03 -2.940E-03 -3.476E-03 :PUP005: 0 -2 -2 -1.05016683E-03 -1.853E-04 -1.969E-04 :PUP006: 0 -1 -3 6.69581871E-04 2.761E-04 4.015E-04 :PUP007: 2 -2 -2 2.43636365E-04 7.405E-05 7.755E-05 :PUP008: 1 -2 -3 1.81856583E-03 3.543E-04 3.879E-04 :PUP009: 0 0 -4 1.65146021E-04 2.438E-05 3.140E-05 :PUP010: 1 -1 -4 3.72205304E-04 4.271E-05 4.705E-05 :PUP011: 0 -3 -3 1.72259624E-04 1.885E-05 1.708E-05 :PUP012: 0 -2 -4 1.89679526E-04 1.739E-05 1.582E-05 :PDN001: 0 0 0 1.91422309E-02 -3.109E-05 5.344E-04 :PDN002: 0 -1 -1 -2.97943143E-03 -7.172E-03 -9.037E-03 :PDN003: 0 0 -2 -4.41133546E-03 -1.611E-03 -2.000E-03 :PDN004: 1 -1 -2 -4.45197460E-03 -1.328E-03 -1.491E-03 :PDN005: 0 -2 -2 -2.74982540E-04 -8.502E-06 1.569E-05 :PDN006: 0 -1 -3 -6.51005767E-04 -1.047E-05 -2.849E-05 :PDN007: 2 -2 -2 1.47055192E-04 4.793E-05 6.621E-05 :PDN008: 1 -2 -3 3.54227475E-04 8.206E-05 9.639E-05 :PDN009: 0 0 -4 1.06354751E-05 -1.714E-06 -3.678E-06 :PDN010: 1 -1 -4 9.11366169E-05 2.635E-06 -5.988E-07 :PDN011: 0 -3 -3 5.56479662E-05 3.459E-06 2.630E-06 :PDN012: 0 -2 -4 6.90964727E-05 4.925E-06 3.623E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14468997 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE008: 8. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53227E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3331493E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2649313E-03 :DEN : DENSITY INTEGRAL = -1069.33573164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66558 -0.66558 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.40249 -0.66558 -0.73691 v5,v5c,v5x -1.40249 -0.66558 -0.73691 :VZERY:v0,v0c,v0x -0.79631 0.00000 -0.79631 v5,v5c,v5x -0.79631 0.00000 -0.79631 :VZERX:v0,v0c,v0x -0.79631 0.00000 -0.79631 v5,v5c,v5x -0.79631 0.00000 -0.79631 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3560 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3560 APW+lo :E1_0001: E( 1)= -3.4175 E(BOTTOM)= -3.463 E(TOP)= -3.372 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3737 E(BOTTOM)= 0.117 E(TOP)= 0.630 0 1 124 APW+lo :E0_0001: E( 0)= 0.3560 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3960932 -3.3960425 -3.3960425 -0.0831669 0.3676117 :EIG00006: 0.3676117 0.3680522 0.4639975 0.4639975 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3560 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3560 APW+lo :E1_0001: E( 1)= -3.2327 E(BOTTOM)= -3.282 E(TOP)= -3.184 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5324 E(BOTTOM)= 0.250 E(TOP)= 0.815 0 1 127 APW+lo :E0_0001: E( 0)= 0.3560 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2092025 -3.2091464 -3.2091464 -0.0480613 0.5144557 :EIG00006: 0.5144557 0.5149515 0.6429154 0.6429154 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04880666 -(T*S)/2 = -0.00001220 Chem Pot = 0.53446356 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.423608 -3.396049 1.00000000 :BAN00002: 2 -3.416301 -3.396042 1.00000000 :BAN00003: 3 -3.416045 -3.395824 1.00000000 :BAN00004: 4 -0.083535 0.302386 1.00000000 :BAN00005: 5 0.195068 0.378337 1.00000000 :BAN00006: 6 0.291173 0.538671 0.99972986 :BAN00007: 7 0.367761 0.538695 0.99929110 :BAN00008: 8 0.406505 0.559208 0.89050081 :BAN00009: 9 0.459195 1.225329 0.23677745 :BAN00010: 10 1.014968 2.055692 0.00000000 :BAN00011: 11 1.150518 2.055948 0.00000000 :BAN00012: 12 1.279351 2.056021 0.00000000 :BAN00013: 13 1.726128 2.055895 0.00000000 :BAN00014: 14 1.994665 2.055449 0.00000000 Energy to separate low and high energystates: -0.13354 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5344635631 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6329 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2041 3.1878 4.2190 0.0159 0.0000 0.0000 0.0000 1.7652 2.4538 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9924 -3.4076 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2039 0.1734 0.1953 0.3088 4.2186 0.3875 0.0158 0.3827 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.126299 :SUM : SUM OF EIGENVALUES = -8.350868363 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.17 in Band of energy 0.54653 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.33062 in Band of energy 0.55238 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.33 in Band of energy 0.55238 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04880666 -(T*S)/2 = -0.00001220 Chem Pot = 0.53446356 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.239598 -3.209153 1.00000000 :BAN00002: 2 -3.231392 -3.209146 1.00000000 :BAN00003: 3 -3.231057 -3.208944 1.00000000 :BAN00004: 4 -0.048432 0.417454 1.00000000 :BAN00005: 5 0.321197 0.524072 1.00000000 :BAN00006: 6 0.410845 0.705724 0.86457812 :BAN00007: 7 0.514635 0.705751 0.00912266 :BAN00008: 8 0.562097 0.727968 0.00000000 :BAN00009: 9 0.636360 1.267226 0.00000000 :BAN00010: 10 1.109620 2.055974 0.00000000 :BAN00011: 11 1.236074 2.055823 0.00000000 Energy to separate low and high energystates: -0.09843 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5344635631 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3549 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2111 3.2138 1.9151 0.0112 0.0000 0.0000 0.0000 0.5595 1.3556 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2219 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2209 0.2225 0.3828 1.9149 0.4285 0.0111 0.4466 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.873701 :SUM : SUM OF EIGENVALUES = -8.528622332 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.38 in Band of energy 0.32120 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.39410 in Band of energy 0.28239 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.39 in Band of energy 0.28239 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.061840132 Ry :2S 001: 2S -59.061677019 Ry :2PP001: 2P* -50.850101200 Ry :2P 001: 2P -49.936028038 Ry :3S 001: 3S -5.875682676 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.061117929 Ry :2S 001: 2S -58.965428255 Ry :2PP001: 2P* -50.777043241 Ry :2P 001: 2P -49.861047121 Ry :3S 001: 3S -5.683278772 Ry :CINT001 Core Integral Atom 1 Up 5.999399 Dn 5.999338 Total 11.998737 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.200959 0.000000 15215.012507 15222.213465 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -50.450 0.000 -254.490 -304.940 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493283 DN = 0.518831 TOT = 1.012115 :NTO001: CHARGE SPHERE 1 UP = 13.632408 DN = 11.354203 TOT = 24.986611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99873 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.505537 DN = 0.494243 TOT = 0.999781 :OTO001: CHARGE SPHERE 1 UP = 13.659592 DN = 11.340628 TOT = 25.000219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0301869 DN = 0.0540559 TOT = 0.0842428 :DIS : CHARGE DISTANCE ( 0.054056 for atom 1 spin 2) 0.168486 ****************************************************** * 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 0.52322 RMS 2.402E-02 , 4.592E+00 % :CHARG: CLM CHARGE /ATOM 89.68225 RMS 6.130E+00 , 2.734E-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 9.77E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.20E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.09E-01 1.00E+00 4 3.91E-02 8.36E-01 8.50E-01 2.23E-01 2.50E-01 1.13E-01 3.16E-01 1.00E+00 5 4.38E-02 7.76E-01 7.29E-01 3.23E-01 2.50E-01 2.23E-01 5.14E-01 1.00E+00 6 5.06E-02 6.64E-01 6.54E-01 4.85E-01 9.66E-01 3.23E-01 5.70E-01 1.00E+00 7 6.73E-02 5.72E-01 5.52E-01 7.36E-01 9.83E-01 4.85E-01 5.60E-01 1.00E+00 8 1.01E-01 -1.00E+00 4.04E-01 -1.00E+01 1.00E+00 7.36E-01 4.88E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9969E+00 0.3735E+00 0.1143E+01 0.1012E+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : SLambda= 0.9401535 Max 0.9401535 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.593348E+00 0.000000E+00 6.940516E+00 6.776828E+00 1.296786E+01 0.000000E+00 2 5.715961E-02 0.000000E+00 1.462566E-02 2.221661E-01 2.836527E-01 0.000000E+00 3 8.653874E-04 0.000000E+00 1.118680E-03 7.328991E-04 1.521594E-03 0.000000E+00 4 2.057604E-05 0.000000E+00 1.893386E-06 2.609588E-04 2.814203E-04 0.000000E+00 5 3.155865E-07 0.000000E+00 1.411889E-07 8.762069E-06 8.867034E-06 0.000000E+00 6 3.179096E-16 0.000000E+00 3.887165E-09 3.124170E-06 3.308487E-06 0.000000E+00 7 9.510360E-08 0.000000E+00 -3.150197E-16 3.025526E-07 3.171119E-07 0.000000E+00 :INFO : Singular value 1.297E+01 Weight 1.000E+00 Projection 6.657E-02 :INFO : Singular value 2.837E-01 Weight 1.000E+00 Projection -9.915E-02 :INFO : Singular value 1.545E-03 Weight 8.386E-01 Projection 6.300E+00 :INFO : Singular value 2.780E-04 Weight 1.441E-01 Projection -2.531E-02 :INFO : Singular value 8.854E-06 Weight 1.707E-04 Projection -1.914E-04 :INFO : Singular value 3.410E-06 Weight 2.532E-05 Projection 1.335E-04 :INFO : Singular value 3.072E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.98/7 = 42.61 % :TRUST: Step 1.61E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 7/8 RESCALE 8.46 RED 0.38 PRED 0.40 NEXT 0.16 :DIRP : |MSR1|= 1.156E-01 |PRATT|= 1.016E-01 ANGLE= 1.2 DEGREES :DIRQ : |MSR1|= 2.625E-01 |PRATT|= 2.452E-01 ANGLE= 6.0 DEGREES :DIRT : |MSR1|= 2.868E-01 |PRATT|= 2.654E-01 ANGLE= 5.7 DEGREES :MIX : MSE1 REGULARIZATION: 6.78E-04 GREED: 0.1471 Newton 1.00 1.081 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493112 DN = 0.523484 TOT = 1.016595 :CTO001: CHARGE SPHERE 1 UP = 13.627670 DN = 11.355735 TOT = 24.983405 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03037 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.27193 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.24156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.09747903E-02 -9.468E-04 -8.532E-04 :PUP002: 0 -1 -1 1.57550347E-04 -2.526E-03 -2.188E-03 :PUP003: 0 0 -2 -5.67754587E-03 -4.899E-04 -4.230E-04 :PUP004: 1 -1 -2 -1.04555712E-02 -5.807E-04 -5.010E-04 :PUP005: 0 -2 -2 -1.07805675E-03 -2.789E-05 -2.443E-05 :PUP006: 0 -1 -3 7.80065478E-04 1.105E-04 9.708E-05 :PUP007: 2 -2 -2 2.45999375E-04 2.363E-06 3.010E-06 :PUP008: 1 -2 -3 1.85280521E-03 3.424E-05 2.883E-05 :PUP009: 0 0 -4 1.72798635E-04 7.653E-06 6.493E-06 :PUP010: 1 -1 -4 3.78287807E-04 6.083E-06 4.840E-06 :PUP011: 0 -3 -3 1.71041959E-04 -1.218E-06 -1.390E-06 :PUP012: 0 -2 -4 1.89003883E-04 -6.756E-07 -8.818E-07 :PDN001: 0 0 0 1.98077693E-02 6.655E-04 5.735E-04 :PDN002: 0 -1 -1 -5.11835082E-03 -2.139E-03 -1.854E-03 :PDN003: 0 0 -2 -4.91626164E-03 -5.049E-04 -4.375E-04 :PDN004: 1 -1 -2 -4.60884199E-03 -1.569E-04 -1.389E-04 :PDN005: 0 -2 -2 -2.32682737E-04 4.230E-05 3.646E-05 :PDN006: 0 -1 -3 -7.00780680E-04 -4.977E-05 -3.980E-05 :PDN007: 2 -2 -2 1.73168701E-04 2.611E-05 2.286E-05 :PDN008: 1 -2 -3 3.81393329E-04 2.717E-05 2.353E-05 :PDN009: 0 0 -4 6.73606062E-06 -3.899E-06 -3.163E-06 :PDN010: 1 -1 -4 8.61865990E-05 -4.950E-06 -4.160E-06 :PDN011: 0 -3 -3 5.56274726E-05 -2.049E-08 -1.826E-07 :PDN012: 0 -2 -4 6.75427737E-05 -1.554E-06 -1.419E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14554188 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE009: 9. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53638E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3443182E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2669364E-03 :DEN : DENSITY INTEGRAL = -1069.47916685 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66593 -0.66593 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38566 -0.66593 -0.71974 v5,v5c,v5x -1.38566 -0.66593 -0.71974 :VZERY:v0,v0c,v0x -0.78804 0.00000 -0.78804 v5,v5c,v5x -0.78804 0.00000 -0.78804 :VZERX:v0,v0c,v0x -0.78804 0.00000 -0.78804 v5,v5c,v5x -0.78804 0.00000 -0.78804 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3369 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3369 APW+lo :E1_0001: E( 1)= -3.4091 E(BOTTOM)= -3.454 E(TOP)= -3.364 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.3815 E(BOTTOM)= 0.124 E(TOP)= 0.639 0 1 130 APW+lo :E0_0001: E( 0)= 0.3369 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3876054 -3.3875546 -3.3875546 -0.0765702 0.3759249 :EIG00006: 0.3759249 0.3763669 0.4709376 0.4709376 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3369 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3369 APW+lo :E1_0001: E( 1)= -3.2275 E(BOTTOM)= -3.276 E(TOP)= -3.178 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.5372 E(BOTTOM)= 0.254 E(TOP)= 0.820 0 1 126 APW+lo :E0_0001: E( 0)= 0.3369 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2039778 -3.2039216 -3.2039216 -0.0485371 0.5182755 :EIG00006: 0.5182755 0.5187733 0.6488263 0.6488263 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845197 -(T*S)/2 = -0.00001211 Chem Pot = 0.54172973 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415200 -3.387561 1.00000000 :BAN00002: 2 -3.407871 -3.387555 1.00000000 :BAN00003: 3 -3.407614 -3.387336 1.00000000 :BAN00004: 4 -0.076939 0.310310 1.00000000 :BAN00005: 5 0.201697 0.386651 1.00000000 :BAN00006: 6 0.298738 0.547700 0.99956708 :BAN00007: 7 0.376075 0.547724 0.99885990 :BAN00008: 8 0.413607 0.568319 0.87698343 :BAN00009: 9 0.466186 1.231722 0.23502590 :BAN00010: 10 1.022842 2.036505 0.00000000 :BAN00011: 11 1.158700 2.036675 0.00000000 :BAN00012: 12 1.284932 2.036810 0.00000000 :BAN00013: 13 1.734700 2.036779 0.00000000 :BAN00014: 14 2.000660 2.036651 0.00000000 Energy to separate low and high energystates: -0.12694 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5417297335 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6164 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2051 3.1883 4.2013 0.0159 0.0000 0.0000 0.0000 1.7657 2.4355 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9922 -3.3992 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1806 0.1960 0.3164 4.2007 0.3946 0.0159 0.3902 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.110438 :SUM : SUM OF EIGENVALUES = -8.295148577 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.18 in Band of energy 0.55559 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.28954 in Band of energy 0.55972 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.29 in Band of energy 0.55972 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845197 -(T*S)/2 = -0.00001211 Chem Pot = 0.54172973 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.234467 -3.203928 1.00000000 :BAN00002: 2 -3.226230 -3.203922 1.00000000 :BAN00003: 3 -3.225891 -3.203720 1.00000000 :BAN00004: 4 -0.048908 0.420209 1.00000000 :BAN00005: 5 0.324589 0.527691 1.00000000 :BAN00006: 6 0.413488 0.710215 0.87756131 :BAN00007: 7 0.518456 0.710241 0.01200239 :BAN00008: 8 0.567206 0.732530 0.00000000 :BAN00009: 9 0.642161 1.267164 0.00000000 :BAN00010: 10 1.111563 2.036817 0.00000000 :BAN00011: 11 1.237377 2.036683 0.00000000 Energy to separate low and high energystates: -0.09891 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5417297335 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3642 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2117 3.2185 1.9193 0.0118 0.0000 0.0000 0.0000 0.5550 1.3645 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2167 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2116 0.2217 0.2270 0.3863 1.9188 0.4322 0.0112 0.4507 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.889565 :SUM : SUM OF EIGENVALUES = -8.497459022 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.42 in Band of energy 0.32459 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.42700 in Band of energy 0.28444 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.43 in Band of energy 0.28444 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.066797367 Ry :2S 001: 2S -59.052730396 Ry :2PP001: 2P* -50.842906695 Ry :2P 001: 2P -49.928685096 Ry :3S 001: 3S -5.866715552 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.066373967 Ry :2S 001: 2S -58.959262922 Ry :2PP001: 2P* -50.772059306 Ry :2P 001: 2P -49.855962383 Ry :3S 001: 3S -5.677837127 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 7.225557 0.000000 15215.133451 15222.359008 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -47.425 0.000 -257.582 -305.007 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.494018 DN = 0.525246 TOT = 1.019264 :NTO001: CHARGE SPHERE 1 UP = 13.615809 DN = 11.363649 TOT = 24.979458 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493112 DN = 0.523484 TOT = 1.016595 :OTO001: CHARGE SPHERE 1 UP = 13.627670 DN = 11.355735 TOT = 24.983405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0260086 DN = 0.0097783 TOT = 0.0357869 :DIS : CHARGE DISTANCE ( 0.026009 for atom 1 spin 1) 0.071574 ****************************************************** * 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 0.51968 RMS 3.602E-03 , 6.818E-01 % :CHARG: CLM CHARGE /ATOM 89.67570 RMS 1.923E+00 , 8.582E-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 9.77E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.20E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.09E-01 1.00E+00 4 3.91E-02 8.36E-01 8.50E-01 2.23E-01 2.50E-01 1.13E-01 3.16E-01 1.00E+00 5 4.38E-02 7.76E-01 7.29E-01 3.23E-01 2.50E-01 2.23E-01 5.14E-01 1.00E+00 6 5.06E-02 6.64E-01 6.54E-01 4.85E-01 9.66E-01 3.23E-01 5.70E-01 1.00E+00 7 6.73E-02 5.72E-01 5.52E-01 7.36E-01 9.83E-01 4.85E-01 5.60E-01 1.00E+00 8 1.01E-01 3.85E-01 4.04E-01 1.61E+00 9.40E-01 7.36E-01 4.88E-01 1.00E+00 9 1.47E-01 -1.00E+00 1.62E-01 -1.00E+01 1.00E+00 1.08E+00 2.87E-01 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1055E+01 0.3616E+00 0.1194E+01 0.1067E+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : SLambda= 0.9066441 Max 0.9066441 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.681190E+00 0.000000E+00 8.328581E+00 7.317161E+00 1.427092E+01 0.000000E+00 2 4.059728E-01 0.000000E+00 5.683495E-01 5.851776E-01 9.431671E-01 0.000000E+00 3 4.309721E-02 0.000000E+00 9.855900E-03 9.745729E-02 1.569662E-01 0.000000E+00 4 1.452610E-05 0.000000E+00 1.531676E-06 1.932824E-04 2.001425E-04 0.000000E+00 5 -5.431211E-17 0.000000E+00 1.876831E-07 7.294375E-06 7.628026E-06 0.000000E+00 6 6.815615E-08 0.000000E+00 8.089333E-08 2.624278E-06 2.883261E-06 0.000000E+00 7 2.754224E-07 0.000000E+00 2.490177E-09 6.876252E-07 7.426032E-07 0.000000E+00 8 2.298787E-07 0.000000E+00 -7.199237E-16 2.031373E-07 2.263789E-07 0.000000E+00 :INFO : Singular value 1.427E+01 Weight 1.000E+00 Projection 6.711E-03 :INFO : Singular value 9.458E-01 Weight 1.000E+00 Projection -3.354E-02 :INFO : Singular value 1.565E-01 Weight 1.000E+00 Projection 2.078E-01 :INFO : Singular value 2.003E-04 Weight 6.969E-02 Projection 1.679E-01 :INFO : Singular value 7.637E-06 Weight 1.089E-04 Projection 4.071E-05 :INFO : Singular value 2.983E-06 Weight 1.662E-05 Projection -9.063E-05 :INFO : Singular value 7.347E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.207E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.07/8 = 38.37 % :TRUST: Step 2.41E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 9.61 RED 0.29 PRED 0.16 NEXT 0.53 :DIRP : |MSR1|= 1.679E-02 |PRATT|= 1.703E-02 ANGLE= 33.4 DEGREES :DIRQ : |MSR1|= 5.875E-02 |PRATT|= 7.696E-02 ANGLE= 26.9 DEGREES :DIRT : |MSR1|= 6.110E-02 |PRATT|= 7.882E-02 ANGLE= 27.5 DEGREES :MIX : MSE1 REGULARIZATION: 7.32E-04 GREED: 0.2172 Newton 1.00 0.775 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492836 DN = 0.527995 TOT = 1.020831 :CTO001: CHARGE SPHERE 1 UP = 13.620121 DN = 11.359049 TOT = 24.979169 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03516 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.26107 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.22591 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10252475E-02 5.046E-05 1.354E-04 :PUP002: 0 -1 -1 4.74883301E-04 3.173E-04 3.780E-04 :PUP003: 0 0 -2 -5.62063636E-03 5.691E-05 4.832E-05 :PUP004: 1 -1 -2 -1.03798977E-02 7.567E-05 7.046E-05 :PUP005: 0 -2 -2 -1.06815698E-03 9.900E-06 1.310E-05 :PUP006: 0 -1 -3 7.91620019E-04 1.155E-05 1.385E-05 :PUP007: 2 -2 -2 2.38785165E-04 -7.214E-06 -1.180E-05 :PUP008: 1 -2 -3 1.83218569E-03 -2.062E-05 -2.371E-05 :PUP009: 0 0 -4 1.73397060E-04 5.984E-07 1.703E-06 :PUP010: 1 -1 -4 3.76904999E-04 -1.383E-06 -5.930E-08 :PUP011: 0 -3 -3 1.69162707E-04 -1.879E-06 -1.688E-06 :PUP012: 0 -2 -4 1.87417272E-04 -1.587E-06 -1.282E-06 :PDN001: 0 0 0 1.99703513E-02 1.626E-04 9.042E-05 :PDN002: 0 -1 -1 -5.11618701E-03 2.164E-06 3.557E-05 :PDN003: 0 0 -2 -4.92077233E-03 -4.511E-06 -3.499E-06 :PDN004: 1 -1 -2 -4.53893567E-03 6.991E-05 8.368E-05 :PDN005: 0 -2 -2 -2.19141962E-04 1.354E-05 1.823E-05 :PDN006: 0 -1 -3 -7.12916024E-04 -1.214E-05 -1.352E-05 :PDN007: 2 -2 -2 1.76654274E-04 3.486E-06 4.532E-06 :PDN008: 1 -2 -3 3.83775586E-04 2.382E-06 8.117E-06 :PDN009: 0 0 -4 5.76018703E-06 -9.759E-07 -1.241E-06 :PDN010: 1 -1 -4 8.46682660E-05 -1.518E-06 -1.419E-06 :PDN011: 0 -3 -3 5.54848121E-05 -1.427E-07 3.849E-07 :PDN012: 0 -2 -4 6.67962528E-05 -7.465E-07 -4.936E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14575274 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE010: 10. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53862E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3457551E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2662813E-03 :DEN : DENSITY INTEGRAL = -1069.41566498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66878 -0.66878 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.39040 -0.66878 -0.72162 v5,v5c,v5x -1.39040 -0.66878 -0.72162 :VZERY:v0,v0c,v0x -0.78892 0.00000 -0.78892 v5,v5c,v5x -0.78892 0.00000 -0.78892 :VZERX:v0,v0c,v0x -0.78892 0.00000 -0.78892 v5,v5c,v5x -0.78892 0.00000 -0.78892 :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)= -3.4097 E(BOTTOM)= -3.455 E(TOP)= -3.364 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3813 E(BOTTOM)= 0.125 E(TOP)= 0.638 0 1 130 APW+lo :E0_0001: E( 0)= 0.3412 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3882402 -3.3881895 -3.3881895 -0.0748961 0.3759288 :EIG00006: 0.3759288 0.3763701 0.4705053 0.4705053 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :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)= -3.2294 E(BOTTOM)= -3.278 E(TOP)= -3.181 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.5362 E(BOTTOM)= 0.254 E(TOP)= 0.819 0 1 131 APW+lo :E0_0001: E( 0)= 0.3412 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2059845 -3.2059284 -3.2059284 -0.0473315 0.5171730 :EIG00006: 0.5171730 0.5176695 0.6477932 0.6477932 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04852692 -(T*S)/2 = -0.00001213 Chem Pot = 0.54143994 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415794 -3.388195 1.00000000 :BAN00002: 2 -3.408478 -3.388189 1.00000000 :BAN00003: 3 -3.408223 -3.387970 1.00000000 :BAN00004: 4 -0.075264 0.310745 1.00000000 :BAN00005: 5 0.202012 0.386702 1.00000000 :BAN00006: 6 0.299541 0.547450 0.99956110 :BAN00007: 7 0.376078 0.547474 0.99884297 :BAN00008: 8 0.413561 0.568037 0.87619802 :BAN00009: 9 0.465776 1.233186 0.23450101 :BAN00010: 10 1.023768 2.041094 0.00000000 :BAN00011: 11 1.159759 2.040891 0.00000000 :BAN00012: 12 1.286109 2.041188 0.00000000 :BAN00013: 13 1.735779 2.041072 0.00000000 :BAN00014: 14 2.001739 2.039640 0.00000000 Energy to separate low and high energystates: -0.12526 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5414399354 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6167 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2043 3.1874 4.2030 0.0159 0.0000 0.0000 0.0000 1.7666 2.4364 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9923 -3.3998 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1817 0.1951 0.3169 4.2027 0.3945 0.0158 0.3902 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.109102 :SUM : SUM OF EIGENVALUES = -8.296967737 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.17 in Band of energy 0.55532 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.28308 in Band of energy 0.55942 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.28 in Band of energy 0.55942 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04852692 -(T*S)/2 = -0.00001213 Chem Pot = 0.54143994 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.236392 -3.205935 1.00000000 :BAN00002: 2 -3.228180 -3.205928 1.00000000 :BAN00003: 3 -3.227844 -3.205726 1.00000000 :BAN00004: 4 -0.047702 0.420125 1.00000000 :BAN00005: 5 0.324556 0.526668 1.00000000 :BAN00006: 6 0.413025 0.708552 0.87814126 :BAN00007: 7 0.517353 0.708579 0.01275565 :BAN00008: 8 0.566491 0.730799 0.00000000 :BAN00009: 9 0.641138 1.268221 0.00000000 :BAN00010: 10 1.111253 2.040364 0.00000000 :BAN00011: 11 1.237155 2.040970 0.00000000 Energy to separate low and high energystates: -0.09770 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5414399354 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3673 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2112 3.2173 1.9236 0.0114 0.0000 0.0000 0.0000 0.5555 1.3683 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2187 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2224 0.2260 0.3862 1.9231 0.4318 0.0113 0.4502 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.890898 :SUM : SUM OF EIGENVALUES = -8.503187562 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.42 in Band of energy 0.32456 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41577 in Band of energy 0.28457 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.42 in Band of energy 0.28457 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.073939999 Ry :2S 001: 2S -59.056774159 Ry :2PP001: 2P* -50.847434081 Ry :2P 001: 2P -49.933170742 Ry :3S 001: 3S -5.867411300 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.073573441 Ry :2S 001: 2S -58.964390809 Ry :2PP001: 2P* -50.777432556 Ry :2P 001: 2P -49.861313836 Ry :3S 001: 3S -5.680029696 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 7.212425 0.000000 15215.222385 15222.434810 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -46.279 0.000 -258.496 -304.775 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492383 DN = 0.523622 TOT = 1.016004 :NTO001: CHARGE SPHERE 1 UP = 13.616111 DN = 11.366609 TOT = 24.982720 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492836 DN = 0.527995 TOT = 1.020831 :OTO001: CHARGE SPHERE 1 UP = 13.620121 DN = 11.359049 TOT = 24.979169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0103914 DN = 0.0105446 TOT = 0.0209360 :DIS : CHARGE DISTANCE ( 0.010545 for atom 1 spin 2) 0.041872 ****************************************************** * 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 0.52225 RMS 2.467E-03 , 4.627E-01 % :CHARG: CLM CHARGE /ATOM 89.67112 RMS 8.424E-01 , 3.761E-02 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 2 1.47E-02 9.77E-01 1.00E+00 -1.00E+01 1.00E+00 1.47E-02 3.20E-02 1.00E+00 3 3.68E-02 9.53E-01 1.00E+00 1.13E-01 2.50E-01 3.68E-02 1.09E-01 1.00E+00 4 3.91E-02 8.36E-01 8.50E-01 2.23E-01 2.50E-01 1.13E-01 3.16E-01 1.00E+00 5 4.38E-02 7.76E-01 7.29E-01 3.23E-01 2.50E-01 2.23E-01 5.14E-01 1.00E+00 6 5.06E-02 6.64E-01 6.54E-01 4.85E-01 9.66E-01 3.23E-01 5.70E-01 1.00E+00 7 6.73E-02 5.72E-01 5.52E-01 7.36E-01 9.83E-01 4.85E-01 5.60E-01 1.00E+00 8 1.01E-01 3.85E-01 4.04E-01 1.61E+00 9.40E-01 7.36E-01 4.88E-01 1.00E+00 9 1.47E-01 2.91E-01 1.62E-01 2.41E+00 9.07E-01 1.08E+00 2.87E-01 1.00E+00 10 2.17E-01 -1.00E+00 5.33E-01 -1.00E+01 1.00E+00 7.75E-01 6.11E-02 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1071E+01 0.5492E+00 0.1663E+01 0.1077E+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : SLambda= 0.7766401 Max 0.7766401 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.880739E+00 0.000000E+00 7.533002E+00 6.498355E+00 1.183596E+01 0.000000E+00 2 1.288208E+00 0.000000E+00 1.597390E+00 1.122208E+00 2.113937E+00 0.000000E+00 3 1.187469E-01 0.000000E+00 3.835692E-02 3.773783E-01 4.844666E-01 0.000000E+00 4 1.495899E-03 0.000000E+00 1.111575E-03 2.028228E-03 3.317585E-03 0.000000E+00 5 2.374791E-06 0.000000E+00 3.399654E-07 2.672444E-05 3.265861E-05 0.000000E+00 6 1.794471E-07 7.777370E-08 1.112603E-07 2.253113E-06 2.394750E-06 0.000000E+00 7 1.794471E-07 -7.777370E-08 1.530545E-08 1.074442E-06 1.621113E-07 0.000000E+00 8 1.450343E-08 0.000000E+00 8.723083E-10 1.472188E-07 1.276382E-06 0.000000E+00 :INFO : Singular value 1.184E+01 Weight 1.000E+00 Projection 1.184E-03 :INFO : Singular value 2.122E+00 Weight 1.000E+00 Projection -9.726E-03 :INFO : Singular value 4.825E-01 Weight 1.000E+00 Projection -2.068E-02 :INFO : Singular value 3.324E-03 Weight 9.632E-01 Projection 6.863E-01 :INFO : Singular value 3.260E-05 Weight 2.510E-03 Projection 4.561E-03 :INFO : Singular value 2.437E-06 Weight 1.406E-05 Projection 3.169E-05 :INFO : Singular value 1.270E-06 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.601E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.97/8 = 49.57 % :TRUST: Step 2.92E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 10.99 RED 0.46 PRED 0.53 NEXT 0.34 :DIRP : |MSR1|= 1.010E-02 |PRATT|= 1.328E-02 ANGLE= 3.4 DEGREES :DIRQ : |MSR1|= 3.444E-02 |PRATT|= 3.372E-02 ANGLE= 13.8 DEGREES :DIRT : |MSR1|= 3.589E-02 |PRATT|= 3.624E-02 ANGLE= 14.1 DEGREES :MIX : MSD1 REGULARIZATION: 6.50E-04 GREED: 0.3000 Newton 1.00 0.990 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492989 DN = 0.525246 TOT = 1.018235 :CTO001: CHARGE SPHERE 1 UP = 13.615492 DN = 11.366273 TOT = 24.981765 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03226 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24922 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10520524E-02 2.680E-05 3.396E-05 :PUP002: 0 -1 -1 5.54640456E-04 7.976E-05 1.114E-04 :PUP003: 0 0 -2 -5.62730598E-03 -6.670E-06 -2.319E-06 :PUP004: 1 -1 -2 -1.03828529E-02 -2.955E-06 -8.031E-08 :PUP005: 0 -2 -2 -1.06535880E-03 2.798E-06 2.226E-06 :PUP006: 0 -1 -3 7.93803096E-04 2.183E-06 -1.146E-06 :PUP007: 2 -2 -2 2.33805489E-04 -4.980E-06 -5.107E-06 :PUP008: 1 -2 -3 1.82739381E-03 -4.792E-06 -4.466E-06 :PUP009: 0 0 -4 1.74528617E-04 1.132E-06 1.124E-06 :PUP010: 1 -1 -4 3.78113403E-04 1.208E-06 1.441E-06 :PUP011: 0 -3 -3 1.69164222E-04 1.516E-09 1.871E-07 :PUP012: 0 -2 -4 1.87595747E-04 1.785E-07 3.694E-07 :PDN001: 0 0 0 1.98742966E-02 -9.605E-05 -1.257E-04 :PDN002: 0 -1 -1 -5.08164404E-03 3.454E-05 6.582E-05 :PDN003: 0 0 -2 -4.92735894E-03 -6.587E-06 5.329E-07 :PDN004: 1 -1 -2 -4.52134250E-03 1.759E-05 1.717E-05 :PDN005: 0 -2 -2 -2.12140370E-04 7.002E-06 6.097E-06 :PDN006: 0 -1 -3 -7.18422166E-04 -5.506E-06 -3.993E-06 :PDN007: 2 -2 -2 1.79209557E-04 2.555E-06 2.119E-06 :PDN008: 1 -2 -3 3.92773056E-04 8.997E-06 9.331E-06 :PDN009: 0 0 -4 5.28861462E-06 -4.716E-07 -3.885E-07 :PDN010: 1 -1 -4 8.46785518E-05 1.029E-08 1.989E-07 :PDN011: 0 -3 -3 5.61711507E-05 6.863E-07 7.729E-07 :PDN012: 0 -2 -4 6.70726116E-05 2.764E-07 3.816E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577548 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE011: 11. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53757E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3497707E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2701672E-03 :DEN : DENSITY INTEGRAL = -1069.46214110 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66792 -0.66792 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38959 -0.66792 -0.72167 v5,v5c,v5x -1.38959 -0.66792 -0.72167 :VZERY:v0,v0c,v0x -0.78899 0.00000 -0.78899 v5,v5c,v5x -0.78899 0.00000 -0.78899 :VZERX:v0,v0c,v0x -0.78899 0.00000 -0.78899 v5,v5c,v5x -0.78899 0.00000 -0.78899 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3414 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3414 APW+lo :E1_0001: E( 1)= -3.4089 E(BOTTOM)= -3.454 E(TOP)= -3.364 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.3817 E(BOTTOM)= 0.125 E(TOP)= 0.639 0 1 127 APW+lo :E0_0001: E( 0)= 0.3414 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3874559 -3.3874051 -3.3874051 -0.0756918 0.3763293 :EIG00006: 0.3763293 0.3767711 0.4708721 0.4708721 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3414 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3414 APW+lo :E1_0001: E( 1)= -3.2296 E(BOTTOM)= -3.279 E(TOP)= -3.181 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.5357 E(BOTTOM)= 0.253 E(TOP)= 0.818 0 1 130 APW+lo :E0_0001: E( 0)= 0.3414 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2061794 -3.2061233 -3.2061233 -0.0479341 0.5166349 :EIG00006: 0.5166349 0.5171315 0.6474718 0.6474718 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04838336 -(T*S)/2 = -0.00001210 Chem Pot = 0.54168466 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415039 -3.387411 1.00000000 :BAN00002: 2 -3.407714 -3.387405 1.00000000 :BAN00003: 3 -3.407457 -3.387186 1.00000000 :BAN00004: 4 -0.076060 0.310842 1.00000000 :BAN00005: 5 0.201949 0.387070 1.00000000 :BAN00006: 6 0.299291 0.548037 0.99952748 :BAN00007: 7 0.376479 0.548061 0.99875257 :BAN00008: 8 0.413998 0.568648 0.87380553 :BAN00009: 9 0.466141 1.232528 0.23425611 :BAN00010: 10 1.023482 2.040262 0.00000000 :BAN00011: 11 1.159420 2.041353 0.00000000 :BAN00012: 12 1.285602 2.041386 0.00000000 :BAN00013: 13 1.735332 2.041360 0.00000000 :BAN00014: 14 2.001251 2.040864 0.00000000 Energy to separate low and high energystates: -0.12606 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5416846619 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 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, D-EG,D-T2G :QTL001: 0.2050 3.1879 4.1984 0.0159 0.0000 0.0000 0.0000 1.7659 2.4325 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9922 -3.3990 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1813 0.1955 0.3168 4.1979 0.3948 0.0158 0.3905 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.106340 :SUM : SUM OF EIGENVALUES = -8.295216285 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.18 in Band of energy 0.55592 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.27515 in Band of energy 0.55964 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.28 in Band of energy 0.55964 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04838336 -(T*S)/2 = -0.00001210 Chem Pot = 0.54168466 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.236602 -3.206130 1.00000000 :BAN00002: 2 -3.228386 -3.206123 1.00000000 :BAN00003: 3 -3.228050 -3.205921 1.00000000 :BAN00004: 4 -0.048305 0.419645 1.00000000 :BAN00005: 5 0.324102 0.526162 1.00000000 :BAN00006: 6 0.412470 0.708082 0.88018727 :BAN00007: 7 0.516815 0.708108 0.01347103 :BAN00008: 8 0.566125 0.730337 0.00000000 :BAN00009: 9 0.640807 1.267617 0.00000000 :BAN00010: 10 1.110813 2.041389 0.00000000 :BAN00011: 11 1.236697 2.041390 0.00000000 Energy to separate low and high energystates: -0.09830 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5416846619 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 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, D-EG,D-T2G :QTL001: 0.2115 3.2179 1.9257 0.0114 0.0000 0.0000 0.0000 0.5552 1.3702 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2189 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2218 0.2264 0.3860 1.9249 0.4314 0.0113 0.4499 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.893659 :SUM : SUM OF EIGENVALUES = -8.503832058 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.42 in Band of energy 0.32410 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41634 in Band of energy 0.32410 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.42 in Band of energy 0.32410 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.065806336 Ry :2S 001: 2S -59.053470155 Ry :2PP001: 2P* -50.843538834 Ry :2P 001: 2P -49.929326706 Ry :3S 001: 3S -5.866597815 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.065446645 Ry :2S 001: 2S -58.961474147 Ry :2PP001: 2P* -50.773831615 Ry :2P 001: 2P -49.857772351 Ry :3S 001: 3S -5.680214663 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 7.217558 0.000000 15215.117172 15222.334730 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -45.528 0.000 -257.088 -302.616 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493358 DN = 0.524031 TOT = 1.017390 :NTO001: CHARGE SPHERE 1 UP = 13.612374 DN = 11.368960 TOT = 24.981333 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492989 DN = 0.525246 TOT = 1.018235 :OTO001: CHARGE SPHERE 1 UP = 13.615492 DN = 11.366273 TOT = 24.981765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0060599 DN = 0.0017802 TOT = 0.0078401 :DIS : CHARGE DISTANCE ( 0.006060 for atom 1 spin 1) 0.015680 ****************************************************** * 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 0.52143 RMS 7.142E-04 , 1.345E-01 % :CHARG: CLM CHARGE /ATOM 89.67567 RMS 4.325E-01 , 1.930E-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 1.09E-01 1.00E+00 4 3.91E-02 8.36E-01 8.50E-01 2.23E-01 2.50E-01 1.13E-01 3.16E-01 1.00E+00 5 4.38E-02 7.76E-01 7.29E-01 3.23E-01 2.50E-01 2.23E-01 5.14E-01 1.00E+00 6 5.06E-02 6.64E-01 6.54E-01 4.85E-01 9.66E-01 3.23E-01 5.70E-01 1.00E+00 7 6.73E-02 5.72E-01 5.52E-01 7.36E-01 9.83E-01 4.85E-01 5.60E-01 1.00E+00 8 1.01E-01 3.85E-01 4.04E-01 1.61E+00 9.40E-01 7.36E-01 4.88E-01 1.00E+00 9 1.47E-01 2.91E-01 1.62E-01 2.41E+00 9.07E-01 1.08E+00 2.87E-01 1.00E+00 10 2.17E-01 4.57E-01 5.33E-01 2.92E+00 7.77E-01 7.75E-01 6.11E-02 1.00E+00 11 3.00E-01 -1.00E+00 3.41E-01 -1.00E+01 1.00E+00 9.90E-01 3.59E-02 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1174E+01 0.6035E+00 0.1265E+01 0.1174E+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : SLambda= 0.5977093 Max 0.5977093 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.021373E+00 0.000000E+00 6.938459E+00 5.549151E+00 9.130781E+00 0.000000E+00 2 2.162628E+00 0.000000E+00 3.403101E+00 1.423559E+00 2.739055E+00 0.000000E+00 3 6.865103E-01 0.000000E+00 6.709767E-01 7.588300E-01 1.154939E+00 0.000000E+00 4 6.937767E-02 0.000000E+00 1.604479E-02 2.683141E-01 3.185330E-01 0.000000E+00 5 3.986466E-05 0.000000E+00 1.395567E-05 1.422355E-04 1.665922E-04 0.000000E+00 6 2.314725E-08 0.000000E+00 1.304053E-07 3.004751E-06 3.295693E-06 0.000000E+00 7 2.962996E-07 0.000000E+00 3.424536E-08 7.369717E-07 8.717336E-07 0.000000E+00 8 2.348997E-07 0.000000E+00 5.796174E-09 1.221679E-07 1.430565E-07 0.000000E+00 :INFO : Singular value 9.137E+00 Weight 1.000E+00 Projection 8.430E-04 :INFO : Singular value 2.754E+00 Weight 1.000E+00 Projection -1.092E-02 :INFO : Singular value 1.152E+00 Weight 1.000E+00 Projection -2.296E-03 :INFO : Singular value 3.174E-01 Weight 1.000E+00 Projection -2.227E-02 :INFO : Singular value 1.667E-04 Weight 8.277E-02 Projection 3.971E-03 :INFO : Singular value 3.295E-06 Weight 3.525E-05 Projection 9.684E-05 :INFO : Singular value 8.748E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.425E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 4.08/8 = 51.04 % :TRUST: Step 3.51E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 13.27 RED 0.48 PRED 0.34 NEXT 0.30 :DIRP : |MSR1|= 4.567E-03 |PRATT|= 4.652E-03 ANGLE= 35.8 DEGREES :DIRQ : |MSR1|= 1.613E-02 |PRATT|= 1.731E-02 ANGLE= 23.3 DEGREES :DIRT : |MSR1|= 1.676E-02 |PRATT|= 1.793E-02 ANGLE= 24.4 DEGREES :MIX : MSD1 REGULARIZATION: 5.55E-04 GREED: 0.3000 Newton 1.00 0.935 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493431 DN = 0.524304 TOT = 1.017735 :CTO001: CHARGE SPHERE 1 UP = 13.612907 DN = 11.369359 TOT = 24.982265 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03087 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24355 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21268 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10747377E-02 2.269E-05 3.617E-05 :PUP002: 0 -1 -1 5.80210503E-04 2.557E-05 -7.181E-07 :PUP003: 0 0 -2 -5.62710720E-03 1.988E-07 2.849E-06 :PUP004: 1 -1 -2 -1.03807490E-02 2.104E-06 3.637E-06 :PUP005: 0 -2 -2 -1.06358517E-03 1.774E-06 1.980E-06 :PUP006: 0 -1 -3 7.96351693E-04 2.549E-06 4.206E-06 :PUP007: 2 -2 -2 2.31479825E-04 -2.326E-06 -2.332E-06 :PUP008: 1 -2 -3 1.82432376E-03 -3.070E-06 -3.671E-06 :PUP009: 0 0 -4 1.74999044E-04 4.704E-07 4.306E-07 :PUP010: 1 -1 -4 3.78441803E-04 3.284E-07 1.373E-07 :PUP011: 0 -3 -3 1.69026719E-04 -1.375E-07 -2.426E-07 :PUP012: 0 -2 -4 1.87526056E-04 -6.969E-08 -1.987E-07 :PDN001: 0 0 0 1.98448802E-02 -2.942E-05 -1.141E-05 :PDN002: 0 -1 -1 -5.05675311E-03 2.489E-05 3.486E-05 :PDN003: 0 0 -2 -4.93017733E-03 -2.818E-06 -3.934E-06 :PDN004: 1 -1 -2 -4.51645173E-03 4.891E-06 -1.919E-06 :PDN005: 0 -2 -2 -2.09772530E-04 2.368E-06 9.646E-07 :PDN006: 0 -1 -3 -7.21170168E-04 -2.748E-06 -3.052E-06 :PDN007: 2 -2 -2 1.80232547E-04 1.023E-06 7.339E-07 :PDN008: 1 -2 -3 3.96407173E-04 3.634E-06 2.997E-06 :PDN009: 0 0 -4 5.11492830E-06 -1.737E-07 -1.100E-07 :PDN010: 1 -1 -4 8.47251554E-05 4.660E-08 1.381E-07 :PDN011: 0 -3 -3 5.64649162E-05 2.938E-07 2.929E-07 :PDN012: 0 -2 -4 6.72126426E-05 1.400E-07 1.900E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14576777 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE012: 12. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53741E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3507589E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2716411E-03 :DEN : DENSITY INTEGRAL = -1069.43419886 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66787 -0.66787 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38976 -0.66787 -0.72189 v5,v5c,v5x -1.38976 -0.66787 -0.72189 :VZERY:v0,v0c,v0x -0.78916 0.00000 -0.78916 v5,v5c,v5x -0.78916 0.00000 -0.78916 :VZERX:v0,v0c,v0x -0.78916 0.00000 -0.78916 v5,v5c,v5x -0.78916 0.00000 -0.78916 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3417 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3417 APW+lo :E1_0001: E( 1)= -3.4099 E(BOTTOM)= -3.455 E(TOP)= -3.365 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3417 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3883959 -3.3883451 -3.3883451 -0.0760315 0.3755666 :EIG00006: 0.3755666 0.3760082 0.4699965 0.4699965 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3417 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3417 APW+lo :E1_0001: E( 1)= -3.2310 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 126 APW+lo :E0_0001: E( 0)= 0.3417 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2075903 -3.2075342 -3.2075342 -0.0481580 0.5154650 :EIG00006: 0.5154650 0.5159610 0.6462913 0.6462913 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845070 -(T*S)/2 = -0.00001211 Chem Pot = 0.54081634 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415966 -3.388351 1.00000000 :BAN00002: 2 -3.408644 -3.388345 1.00000000 :BAN00003: 3 -3.408388 -3.388126 1.00000000 :BAN00004: 4 -0.076400 0.310184 1.00000000 :BAN00005: 5 0.201267 0.386316 1.00000000 :BAN00006: 6 0.298755 0.547175 0.99952612 :BAN00007: 7 0.375716 0.547199 0.99874868 :BAN00008: 8 0.413216 0.567774 0.87360492 :BAN00009: 9 0.465272 1.232177 0.23408948 :BAN00010: 10 1.022902 2.041546 0.00000000 :BAN00011: 11 1.158854 2.041621 0.00000000 :BAN00012: 12 1.285251 2.041646 0.00000000 :BAN00013: 13 1.734693 2.041630 0.00000000 :BAN00014: 14 2.000846 2.041183 0.00000000 Energy to separate low and high energystates: -0.12640 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408163431 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 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, D-EG,D-T2G :QTL001: 0.2044 3.1877 4.1989 0.0159 0.0000 0.0000 0.0000 1.7661 2.4328 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9922 -3.3999 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1808 0.1953 0.3161 4.1983 0.3940 0.0158 0.3897 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105969 :SUM : SUM OF EIGENVALUES = -8.301951316 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.18 in Band of energy 0.55505 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.27378 in Band of energy 0.55877 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.27 in Band of energy 0.55877 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845070 -(T*S)/2 = -0.00001211 Chem Pot = 0.54081634 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.237988 -3.207541 1.00000000 :BAN00002: 2 -3.229780 -3.207534 1.00000000 :BAN00003: 3 -3.229444 -3.207332 1.00000000 :BAN00004: 4 -0.048529 0.418882 1.00000000 :BAN00005: 5 0.323329 0.525164 1.00000000 :BAN00006: 6 0.411563 0.706729 0.88026870 :BAN00007: 7 0.515645 0.706756 0.01376209 :BAN00008: 8 0.565073 0.728962 0.00000000 :BAN00009: 9 0.639632 1.267314 0.00000000 :BAN00010: 10 1.110046 2.041381 0.00000000 :BAN00011: 11 1.235991 2.041635 0.00000000 Energy to separate low and high energystates: -0.09853 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408163432 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3708 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2112 3.2173 1.9273 0.0114 0.0000 0.0000 0.0000 0.5554 1.3717 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2203 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2214 0.2259 0.3852 1.9267 0.4305 0.0113 0.4490 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894031 :SUM : SUM OF EIGENVALUES = -8.510146258 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.32333 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41130 in Band of energy 0.32333 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.32333 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.066231219 Ry :2S 001: 2S -59.054903401 Ry :2PP001: 2P* -50.844872226 Ry :2P 001: 2P -49.930668457 Ry :3S 001: 3S -5.867587083 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.065870718 Ry :2S 001: 2S -58.963115961 Ry :2PP001: 2P* -50.775322487 Ry :2P 001: 2P -49.859275972 Ry :3S 001: 3S -5.681687162 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 7.213275 0.000000 15215.113322 15222.326597 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -45.543 0.000 -256.402 -301.944 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.492949 DN = 0.523281 TOT = 1.016229 :NTO001: CHARGE SPHERE 1 UP = 13.612411 DN = 11.370083 TOT = 24.982495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493431 DN = 0.524304 TOT = 1.017735 :OTO001: CHARGE SPHERE 1 UP = 13.612907 DN = 11.369359 TOT = 24.982265 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0018366 DN = 0.0021529 TOT = 0.0039896 :DIS : CHARGE DISTANCE ( 0.002153 for atom 1 spin 2) 0.007979 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52136 RMS 2.411E-04 , 4.544E-02 % :CHARG: CLM CHARGE /ATOM 89.67574 RMS 8.432E-02 , 3.764E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 4 3.91E-02 8.36E-01 8.50E-01 2.23E-01 2.50E-01 1.13E-01 3.16E-01 1.00E+00 5 4.38E-02 7.76E-01 7.29E-01 3.23E-01 2.50E-01 2.23E-01 5.14E-01 1.00E+00 6 5.06E-02 6.64E-01 6.54E-01 4.85E-01 9.66E-01 3.23E-01 5.70E-01 1.00E+00 7 6.73E-02 5.72E-01 5.52E-01 7.36E-01 9.83E-01 4.85E-01 5.60E-01 1.00E+00 8 1.01E-01 3.85E-01 4.04E-01 1.61E+00 9.40E-01 7.36E-01 4.88E-01 1.00E+00 9 1.47E-01 2.91E-01 1.62E-01 2.41E+00 9.07E-01 1.08E+00 2.87E-01 1.00E+00 10 2.17E-01 4.57E-01 5.33E-01 2.92E+00 7.77E-01 7.75E-01 6.11E-02 1.00E+00 11 3.00E-01 4.80E-01 3.41E-01 3.51E+00 5.98E-01 9.90E-01 3.59E-02 1.00E+00 12 3.00E-01 -1.00E+00 2.96E-01 -1.00E+01 1.00E+00 9.35E-01 1.68E-02 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1151E+01 0.7257E+00 0.1600E+01 0.1151E+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : SLambda= 0.3520724 Max 0.3520724 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.036860E+00 0.000000E+00 5.994961E+00 4.619588E+00 6.377657E+00 0.000000E+00 2 3.135862E+00 0.000000E+00 3.960746E+00 2.546184E+00 3.649778E+00 0.000000E+00 3 5.946804E-01 0.000000E+00 6.224702E-01 5.723852E-01 7.846799E-01 0.000000E+00 4 7.218345E-02 0.000000E+00 1.917387E-02 2.601883E-01 2.983912E-01 0.000000E+00 5 1.595907E-03 0.000000E+00 1.547847E-03 1.634594E-03 2.209674E-03 0.000000E+00 6 8.529442E-06 0.000000E+00 4.334775E-06 1.926306E-05 2.233736E-05 0.000000E+00 7 8.343344E-08 0.000000E+00 7.304229E-08 2.791914E-07 1.022336E-07 0.000000E+00 8 1.872007E-08 0.000000E+00 3.359687E-09 9.402896E-08 3.065094E-07 0.000000E+00 :INFO : Singular value 6.379E+00 Weight 1.000E+00 Projection 2.705E-05 :INFO : Singular value 3.653E+00 Weight 1.000E+00 Projection -2.861E-05 :INFO : Singular value 7.853E-01 Weight 1.000E+00 Projection -3.300E-04 :INFO : Singular value 2.978E-01 Weight 1.000E+00 Projection 6.146E-04 :INFO : Singular value 2.210E-03 Weight 9.581E-01 Projection 8.913E-02 :INFO : Singular value 2.236E-05 Weight 2.337E-03 Projection 7.748E-05 :INFO : Singular value 3.086E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.015E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.96/8 = 62.01 % :TRUST: Step 4.02E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 15.86 RED 0.21 PRED 0.30 NEXT 0.26 :DIRP : |MSR1|= 1.751E-03 |PRATT|= 1.879E-03 ANGLE= 4.7 DEGREES :DIRQ : |MSR1|= 3.723E-03 |PRATT|= 3.375E-03 ANGLE= 24.4 DEGREES :DIRT : |MSR1|= 4.114E-03 |PRATT|= 3.863E-03 ANGLE= 22.2 DEGREES :MIX : MSD1 REGULARIZATION: 4.62E-04 GREED: 0.3000 Newton 1.00 1.065 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493565 DN = 0.523943 TOT = 1.017508 :CTO001: CHARGE SPHERE 1 UP = 13.612188 DN = 11.370304 TOT = 24.982492 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03038 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24188 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10735857E-02 -1.152E-06 -1.557E-06 :PUP002: 0 -1 -1 5.61274227E-04 -1.894E-05 -2.012E-05 :PUP003: 0 0 -2 -5.62135804E-03 5.749E-06 6.579E-06 :PUP004: 1 -1 -2 -1.03764708E-02 4.278E-06 4.937E-06 :PUP005: 0 -2 -2 -1.06350582E-03 7.934E-08 -4.091E-08 :PUP006: 0 -1 -3 7.97526501E-04 1.175E-06 8.850E-07 :PUP007: 2 -2 -2 2.31190034E-04 -2.898E-07 -9.730E-08 :PUP008: 1 -2 -3 1.82286998E-03 -1.454E-06 -1.283E-06 :PUP009: 0 0 -4 1.74961952E-04 -3.709E-08 -9.025E-08 :PUP010: 1 -1 -4 3.78218659E-04 -2.231E-07 -2.705E-07 :PUP011: 0 -3 -3 1.68870910E-04 -1.558E-07 -1.487E-07 :PUP012: 0 -2 -4 1.87361686E-04 -1.644E-07 -1.652E-07 :PDN001: 0 0 0 1.98413594E-02 -3.521E-06 -2.897E-06 :PDN002: 0 -1 -1 -5.02238222E-03 3.437E-05 3.770E-05 :PDN003: 0 0 -2 -4.93235660E-03 -2.179E-06 -1.284E-06 :PDN004: 1 -1 -2 -4.52589431E-03 -9.443E-06 -1.053E-05 :PDN005: 0 -2 -2 -2.11118255E-04 -1.346E-06 -1.756E-06 :PDN006: 0 -1 -3 -7.22857983E-04 -1.688E-06 -1.427E-06 :PDN007: 2 -2 -2 1.80338550E-04 1.060E-07 -2.444E-08 :PDN008: 1 -2 -3 3.97395760E-04 9.886E-07 7.027E-07 :PDN009: 0 0 -4 5.16161247E-06 4.668E-08 7.508E-08 :PDN010: 1 -1 -4 8.49395644E-05 2.144E-07 2.392E-07 :PDN011: 0 -3 -3 5.65978086E-05 1.329E-07 1.174E-07 :PDN012: 0 -2 -4 6.73671611E-05 1.545E-07 1.585E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577555 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE013: 13. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53733E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3499468E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2722320E-03 :DEN : DENSITY INTEGRAL = -1069.42511887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66777 -0.66777 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38969 -0.66777 -0.72192 v5,v5c,v5x -1.38969 -0.66777 -0.72192 :VZERY:v0,v0c,v0x -0.78915 0.00000 -0.78915 v5,v5c,v5x -0.78915 0.00000 -0.78915 :VZERX:v0,v0c,v0x -0.78915 0.00000 -0.78915 v5,v5c,v5x -0.78915 0.00000 -0.78915 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3409 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3409 APW+lo :E1_0001: E( 1)= -3.4098 E(BOTTOM)= -3.455 E(TOP)= -3.364 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 123 APW+lo :E0_0001: E( 0)= 0.3409 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3883661 -3.3883154 -3.3883154 -0.0760943 0.3756221 :EIG00006: 0.3756221 0.3760638 0.4700449 0.4700449 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3409 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3409 APW+lo :E1_0001: E( 1)= -3.2311 E(BOTTOM)= -3.280 E(TOP)= -3.182 1 2 164 LOCAL ORBITAL :E2_0001: E( 2)= 0.5345 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 124 APW+lo :E0_0001: E( 0)= 0.3409 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2076478 -3.2075917 -3.2075917 -0.0482008 0.5154187 :EIG00006: 0.5154187 0.5159148 0.6462559 0.6462559 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845220 -(T*S)/2 = -0.00001211 Chem Pot = 0.54084704 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415936 -3.388321 1.00000000 :BAN00002: 2 -3.408614 -3.388315 1.00000000 :BAN00003: 3 -3.408358 -3.388097 1.00000000 :BAN00004: 4 -0.076463 0.310210 1.00000000 :BAN00005: 5 0.201282 0.386367 1.00000000 :BAN00006: 6 0.298744 0.547238 0.99952289 :BAN00007: 7 0.375772 0.547262 0.99874001 :BAN00008: 8 0.413273 0.567838 0.87337949 :BAN00009: 9 0.465320 1.232130 0.23406239 :BAN00010: 10 1.022870 2.039762 0.00000000 :BAN00011: 11 1.158814 2.040869 0.00000000 :BAN00012: 12 1.285237 2.040895 0.00000000 :BAN00013: 13 1.734621 2.040882 0.00000000 :BAN00014: 14 2.000833 2.040443 0.00000000 Energy to separate low and high energystates: -0.12646 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408470366 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6127 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2044 3.1879 4.1983 0.0159 0.0000 0.0000 0.0000 1.7660 2.4322 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9922 -3.3999 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1808 0.1954 0.3162 4.1979 0.3940 0.0158 0.3897 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105705 :SUM : SUM OF EIGENVALUES = -8.301841425 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.18 in Band of energy 0.55512 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.27398 in Band of energy 0.55883 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.27 in Band of energy 0.55883 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845220 -(T*S)/2 = -0.00001211 Chem Pot = 0.54084704 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238045 -3.207599 1.00000000 :BAN00002: 2 -3.229838 -3.207592 1.00000000 :BAN00003: 3 -3.229502 -3.207389 1.00000000 :BAN00004: 4 -0.048571 0.418844 1.00000000 :BAN00005: 5 0.323293 0.525128 1.00000000 :BAN00006: 6 0.411519 0.706688 0.88045801 :BAN00007: 7 0.515598 0.706714 0.01383722 :BAN00008: 8 0.565038 0.728922 0.00000000 :BAN00009: 9 0.639596 1.267260 0.00000000 :BAN00010: 10 1.110011 2.039575 0.00000000 :BAN00011: 11 1.235959 2.040685 0.00000000 Energy to separate low and high energystates: -0.09857 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408470366 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3710 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2112 3.2174 1.9275 0.0114 0.0000 0.0000 0.0000 0.5556 1.3719 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2203 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2214 0.2260 0.3852 1.9268 0.4305 0.0113 0.4490 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894297 :SUM : SUM OF EIGENVALUES = -8.510297571 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41113 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.068043930 Ry :2S 001: 2S -59.055462424 Ry :2PP001: 2P* -50.845589115 Ry :2P 001: 2P -49.931371679 Ry :3S 001: 3S -5.867553746 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067671603 Ry :2S 001: 2S -58.963693084 Ry :2PP001: 2P* -50.776048693 Ry :2P 001: 2P -49.859989117 Ry :3S 001: 3S -5.681735346 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 7.213714 0.000000 15215.136593 15222.350307 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -45.571 0.000 -255.920 -301.490 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493040 DN = 0.523302 TOT = 1.016342 :NTO001: CHARGE SPHERE 1 UP = 13.612055 DN = 11.370327 TOT = 24.982382 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493565 DN = 0.523943 TOT = 1.017508 :OTO001: CHARGE SPHERE 1 UP = 13.612188 DN = 11.370304 TOT = 24.982492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002718 DN = 0.0001397 TOT = 0.0004116 :DIS : CHARGE DISTANCE ( 0.000272 for atom 1 spin 1) 0.000823 ****************************************************** * 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 6.561E-05 , 1.237E-02 % :CHARG: CLM CHARGE /ATOM 89.67459 RMS 1.376E-02 , 6.144E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 5 4.38E-02 7.76E-01 7.29E-01 3.23E-01 2.50E-01 2.23E-01 5.14E-01 1.00E+00 6 5.06E-02 6.64E-01 6.54E-01 4.85E-01 9.66E-01 3.23E-01 5.70E-01 1.00E+00 7 6.73E-02 5.72E-01 5.52E-01 7.36E-01 9.83E-01 4.85E-01 5.60E-01 1.00E+00 8 1.01E-01 3.85E-01 4.04E-01 1.61E+00 9.40E-01 7.36E-01 4.88E-01 1.00E+00 9 1.47E-01 2.91E-01 1.62E-01 2.41E+00 9.07E-01 1.08E+00 2.87E-01 1.00E+00 10 2.17E-01 4.57E-01 5.33E-01 2.92E+00 7.77E-01 7.75E-01 6.11E-02 1.00E+00 11 3.00E-01 4.80E-01 3.41E-01 3.51E+00 5.98E-01 9.90E-01 3.59E-02 1.00E+00 12 3.00E-01 2.12E-01 2.96E-01 4.02E+00 3.52E-01 9.35E-01 1.68E-02 1.00E+00 13 3.00E-01 -1.00E+00 2.61E-01 -1.00E+01 1.00E+00 1.07E+00 4.11E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1171E+01 0.7928E+00 0.1604E+01 0.1243E+01 :INFO : Number of Memory Steps 8 Skipping 4 :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 4.086267E+00 0.000000E+00 5.707926E+00 3.694055E+00 7.688137E+00 0.000000E+00 2 3.289830E+00 0.000000E+00 3.801253E+00 2.488524E+00 5.837364E+00 0.000000E+00 3 9.434452E-01 0.000000E+00 9.112344E-01 1.045411E+00 1.992782E+00 0.000000E+00 4 5.422415E-01 0.000000E+00 5.368081E-01 5.391914E-01 1.087797E+00 0.000000E+00 5 6.732249E-02 0.000000E+00 1.782006E-02 2.327933E-01 3.230009E-01 0.000000E+00 6 1.308960E-05 0.000000E+00 9.695833E-06 1.869708E-05 1.654428E-07 0.000000E+00 7 3.803063E-06 0.000000E+00 2.379316E-06 6.333232E-06 1.010051E-05 0.000000E+00 8 -2.598215E-09 0.000000E+00 6.568424E-09 1.479110E-07 3.182660E-05 0.000000E+00 :INFO : Singular value 7.699E+00 Weight 1.000E+00 Projection -3.418E-05 :INFO : Singular value 5.855E+00 Weight 1.000E+00 Projection -6.468E-05 :INFO : Singular value 1.993E+00 Weight 1.000E+00 Projection -8.796E-05 :INFO : Singular value 1.089E+00 Weight 1.000E+00 Projection 1.222E-04 :INFO : Singular value 3.212E-01 Weight 1.000E+00 Projection -8.832E-04 :INFO : Singular value 3.188E-05 Weight 7.391E-03 Projection -1.021E-03 :INFO : Singular value 1.011E-05 Weight 7.486E-04 Projection -8.850E-05 :INFO : Singular value 1.650E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.01/8 = 62.60 % :TRUST: Step 9.98E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 17.99 RED 0.20 PRED 0.26 NEXT 0.83 :DIRP : |MSR1|= 2.357E-04 |PRATT|= 5.800E-04 ANGLE= 21.2 DEGREES :DIRQ : |MSR1|= 2.928E-04 |PRATT|= 5.509E-04 ANGLE= 52.6 DEGREES :DIRT : |MSR1|= 3.759E-04 |PRATT|= 7.999E-04 ANGLE= 41.4 DEGREES :MIX : MSE1 REGULARIZATION: 3.69E-04 GREED: 0.3000 Newton 1.00 0.470 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493601 DN = 0.523932 TOT = 1.017533 :CTO001: CHARGE SPHERE 1 UP = 13.612162 DN = 11.370305 TOT = 24.982467 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03033 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24186 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10741084E-02 5.226E-07 1.704E-06 :PUP002: 0 -1 -1 5.58736366E-04 -2.538E-06 -5.914E-06 :PUP003: 0 0 -2 -5.62067230E-03 6.857E-07 1.187E-06 :PUP004: 1 -1 -2 -1.03757497E-02 7.210E-07 1.512E-06 :PUP005: 0 -2 -2 -1.06345343E-03 5.240E-08 2.157E-07 :PUP006: 0 -1 -3 7.97645828E-04 1.193E-07 4.381E-07 :PUP007: 2 -2 -2 2.31210797E-04 2.076E-08 -4.096E-09 :PUP008: 1 -2 -3 1.82276495E-03 -1.050E-07 -2.885E-07 :PUP009: 0 0 -4 1.74943774E-04 -1.818E-08 -2.681E-08 :PUP010: 1 -1 -4 3.78177841E-04 -4.082E-08 -8.589E-08 :PUP011: 0 -3 -3 1.68854322E-04 -1.659E-08 -4.324E-08 :PUP012: 0 -2 -4 1.87340872E-04 -2.081E-08 -5.160E-08 :PDN001: 0 0 0 1.98418864E-02 5.270E-07 2.137E-06 :PDN002: 0 -1 -1 -5.01905052E-03 3.332E-06 5.142E-06 :PDN003: 0 0 -2 -4.93233681E-03 1.979E-08 -3.061E-07 :PDN004: 1 -1 -2 -4.52690117E-03 -1.007E-06 -1.729E-06 :PDN005: 0 -2 -2 -2.11315606E-04 -1.974E-07 -2.735E-07 :PDN006: 0 -1 -3 -7.22887494E-04 -2.951E-08 -9.390E-08 :PDN007: 2 -2 -2 1.80307403E-04 -3.115E-08 -3.592E-08 :PDN008: 1 -2 -3 3.97378432E-04 -1.733E-08 -5.975E-09 :PDN009: 0 0 -4 5.17485594E-06 1.324E-08 2.144E-08 :PDN010: 1 -1 -4 8.49634488E-05 2.388E-08 3.976E-08 :PDN011: 0 -3 -3 5.66021833E-05 4.375E-09 8.298E-09 :PDN012: 0 -2 -4 6.73796588E-05 1.250E-08 2.149E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577740 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE014: 14. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53734E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3498083E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2722387E-03 :DEN : DENSITY INTEGRAL = -1069.42471677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66778 -0.66778 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38972 -0.66778 -0.72193 v5,v5c,v5x -1.38972 -0.66778 -0.72193 :VZERY:v0,v0c,v0x -0.78915 0.00000 -0.78915 v5,v5c,v5x -0.78915 0.00000 -0.78915 :VZERX:v0,v0c,v0x -0.78915 0.00000 -0.78915 v5,v5c,v5x -0.78915 0.00000 -0.78915 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3409 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3409 APW+lo :E1_0001: E( 1)= -3.4098 E(BOTTOM)= -3.455 E(TOP)= -3.364 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3409 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3883802 -3.3883294 -3.3883294 -0.0760924 0.3756127 :EIG00006: 0.3756127 0.3760543 0.4700356 0.4700356 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3409 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3409 APW+lo :E1_0001: E( 1)= -3.2311 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 1 126 APW+lo :E0_0001: E( 0)= 0.3409 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2076611 -3.2076050 -3.2076050 -0.0481928 0.5154103 :EIG00006: 0.5154103 0.5159063 0.6462448 0.6462448 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845326 -(T*S)/2 = -0.00001211 Chem Pot = 0.54083762 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415950 -3.388335 1.00000000 :BAN00002: 2 -3.408628 -3.388329 1.00000000 :BAN00003: 3 -3.408372 -3.388111 1.00000000 :BAN00004: 4 -0.076461 0.310203 1.00000000 :BAN00005: 5 0.201276 0.386358 1.00000000 :BAN00006: 6 0.298741 0.547226 0.99952312 :BAN00007: 7 0.375762 0.547250 0.99874064 :BAN00008: 8 0.413263 0.567826 0.87339469 :BAN00009: 9 0.465311 1.232131 0.23406216 :BAN00010: 10 1.022866 2.039762 0.00000000 :BAN00011: 11 1.158810 2.040809 0.00000000 :BAN00012: 12 1.285239 2.040851 0.00000000 :BAN00013: 13 1.734616 2.040746 0.00000000 :BAN00014: 14 2.000835 2.040445 0.00000000 Energy to separate low and high energystates: -0.12646 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408376237 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6127 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2044 3.1879 4.1983 0.0159 0.0000 0.0000 0.0000 1.7660 2.4322 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9922 -3.3999 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1808 0.1954 0.3162 4.1980 0.3940 0.0158 0.3897 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105721 :SUM : SUM OF EIGENVALUES = -8.301912855 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.18 in Band of energy 0.55510 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.27394 in Band of energy 0.55882 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.27 in Band of energy 0.55882 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845326 -(T*S)/2 = -0.00001211 Chem Pot = 0.54083762 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238058 -3.207612 1.00000000 :BAN00002: 2 -3.229851 -3.207605 1.00000000 :BAN00003: 3 -3.229515 -3.207403 1.00000000 :BAN00004: 4 -0.048564 0.418841 1.00000000 :BAN00005: 5 0.323290 0.525121 1.00000000 :BAN00006: 6 0.411515 0.706677 0.88044309 :BAN00007: 7 0.515590 0.706704 0.01383629 :BAN00008: 8 0.565029 0.728911 0.00000000 :BAN00009: 9 0.639585 1.267267 0.00000000 :BAN00010: 10 1.110010 2.039583 0.00000000 :BAN00011: 11 1.235960 2.040694 0.00000000 Energy to separate low and high energystates: -0.09856 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408376237 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3710 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2112 3.2174 1.9275 0.0114 0.0000 0.0000 0.0000 0.5557 1.3719 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2203 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2214 0.2260 0.3852 1.9268 0.4305 0.0113 0.4490 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894280 :SUM : SUM OF EIGENVALUES = -8.510352910 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41102 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.068081868 Ry :2S 001: 2S -59.055484212 Ry :2PP001: 2P* -50.845612832 Ry :2P 001: 2P -49.931395241 Ry :3S 001: 3S -5.867568684 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067707811 Ry :2S 001: 2S -58.963711754 Ry :2PP001: 2P* -50.776069344 Ry :2P 001: 2P -49.860009586 Ry :3S 001: 3S -5.681748853 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 7.213639 0.000000 15215.136980 15222.350619 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -45.582 0.000 -255.886 -301.468 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493031 DN = 0.523285 TOT = 1.016316 :NTO001: CHARGE SPHERE 1 UP = 13.612080 DN = 11.370328 TOT = 24.982408 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493601 DN = 0.523932 TOT = 1.017533 :OTO001: CHARGE SPHERE 1 UP = 13.612162 DN = 11.370305 TOT = 24.982467 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0002487 DN = 0.0001795 TOT = 0.0004282 :DIS : CHARGE DISTANCE ( 0.000249 for atom 1 spin 1) 0.000856 ****************************************************** * 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 3.433E-05 , 6.472E-03 % :CHARG: CLM CHARGE /ATOM 89.67457 RMS 9.198E-03 , 4.106E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 6 5.06E-02 6.64E-01 6.54E-01 4.85E-01 9.66E-01 3.23E-01 5.70E-01 1.00E+00 7 6.73E-02 5.72E-01 5.52E-01 7.36E-01 9.83E-01 4.85E-01 5.60E-01 1.00E+00 8 1.01E-01 3.85E-01 4.04E-01 1.61E+00 9.40E-01 7.36E-01 4.88E-01 1.00E+00 9 1.47E-01 2.91E-01 1.62E-01 2.41E+00 9.07E-01 1.08E+00 2.87E-01 1.00E+00 10 2.17E-01 4.57E-01 5.33E-01 2.92E+00 7.77E-01 7.75E-01 6.11E-02 1.00E+00 11 3.00E-01 4.80E-01 3.41E-01 3.51E+00 5.98E-01 9.90E-01 3.59E-02 1.00E+00 12 3.00E-01 2.12E-01 2.96E-01 4.02E+00 3.52E-01 9.35E-01 1.68E-02 1.00E+00 13 3.00E-01 2.00E-01 2.61E-01 9.98E+00 1.00E+00 1.07E+00 4.11E-03 1.00E+00 14 3.00E-01 -1.00E+00 8.30E-01 -1.00E+01 1.00E+00 4.70E-01 3.76E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1149E+01 0.8312E+00 0.1860E+01 0.1328E+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : SLambda= 1.1112136 Max 1.1112136 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.363229E+00 0.000000E+00 5.205951E+00 2.951497E+00 6.301657E+00 0.000000E+00 2 3.005133E+00 0.000000E+00 3.160836E+00 2.329257E+00 6.019565E+00 0.000000E+00 3 1.360911E+00 0.000000E+00 1.448649E+00 1.334389E+00 2.836710E+00 0.000000E+00 4 5.823577E-01 0.000000E+00 5.495501E-01 8.735612E-01 1.472877E+00 0.000000E+00 5 3.242988E-01 0.000000E+00 1.933914E-01 4.450283E-01 8.874086E-01 0.000000E+00 6 3.097159E-02 0.000000E+00 1.128816E-02 6.626349E-02 1.125554E-01 0.000000E+00 7 2.495140E-08 0.000000E+00 1.418311E-06 4.816479E-06 1.485637E-07 0.000000E+00 8 2.434687E-06 0.000000E+00 1.886266E-08 1.175854E-07 7.656036E-06 0.000000E+00 :INFO : Singular value 6.310E+00 Weight 1.000E+00 Projection -2.347E-05 :INFO : Singular value 6.041E+00 Weight 1.000E+00 Projection 6.509E-05 :INFO : Singular value 2.837E+00 Weight 1.000E+00 Projection -1.793E-04 :INFO : Singular value 1.481E+00 Weight 1.000E+00 Projection -3.106E-04 :INFO : Singular value 8.804E-01 Weight 1.000E+00 Projection -2.606E-04 :INFO : Singular value 1.123E-01 Weight 1.000E+00 Projection -1.192E-03 :INFO : Singular value 7.700E-06 Weight 6.802E-04 Projection -1.215E-05 :INFO : Singular value 1.477E-07 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 6.00/8 = 75.01 % :TRUST: Step 7.97E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 20.48 RED 0.59 PRED 0.83 NEXT 0.14 :DIRP : |MSR1|= 3.151E-04 |PRATT|= 3.455E-04 ANGLE= 9.4 DEGREES :DIRQ : |MSR1|= 3.726E-04 |PRATT|= 3.682E-04 ANGLE= 18.8 DEGREES :DIRT : |MSR1|= 4.880E-04 |PRATT|= 5.049E-04 ANGLE= 15.6 DEGREES :MIX : MSE1 REGULARIZATION: 2.95E-04 GREED: 0.3000 Newton 1.00 0.967 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493646 DN = 0.523931 TOT = 1.017577 :CTO001: CHARGE SPHERE 1 UP = 13.612069 DN = 11.370354 TOT = 24.982423 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03028 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24172 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10748519E-02 7.435E-07 8.470E-07 :PUP002: 0 -1 -1 5.55672727E-04 -3.064E-06 -3.243E-06 :PUP003: 0 0 -2 -5.62003000E-03 6.423E-07 5.731E-07 :PUP004: 1 -1 -2 -1.03748852E-02 8.645E-07 8.436E-07 :PUP005: 0 -2 -2 -1.06331577E-03 1.377E-07 1.464E-07 :PUP006: 0 -1 -3 7.97906226E-04 2.604E-07 2.602E-07 :PUP007: 2 -2 -2 2.31191628E-04 -1.917E-08 -8.441E-09 :PUP008: 1 -2 -3 1.82257862E-03 -1.863E-07 -1.630E-07 :PUP009: 0 0 -4 1.74932319E-04 -1.146E-08 -1.315E-08 :PUP010: 1 -1 -4 3.78131906E-04 -4.594E-08 -4.679E-08 :PUP011: 0 -3 -3 1.68828559E-04 -2.576E-08 -2.440E-08 :PUP012: 0 -2 -4 1.87311058E-04 -2.981E-08 -2.910E-08 :PDN001: 0 0 0 1.98427603E-02 8.739E-07 1.159E-06 :PDN002: 0 -1 -1 -5.01610116E-03 2.949E-06 2.468E-06 :PDN003: 0 0 -2 -4.93262204E-03 -2.852E-07 -2.840E-07 :PDN004: 1 -1 -2 -4.52782585E-03 -9.247E-07 -8.698E-07 :PDN005: 0 -2 -2 -2.11431381E-04 -1.158E-07 -1.086E-07 :PDN006: 0 -1 -3 -7.22967441E-04 -7.995E-08 -4.750E-08 :PDN007: 2 -2 -2 1.80301849E-04 -5.554E-09 -1.250E-08 :PDN008: 1 -2 -3 3.97419753E-04 4.132E-08 1.356E-08 :PDN009: 0 0 -4 5.18539151E-06 1.054E-08 1.129E-08 :PDN010: 1 -1 -4 8.49865985E-05 2.315E-08 2.137E-08 :PDN011: 0 -3 -3 5.66096829E-05 7.500E-09 4.908E-09 :PDN012: 0 -2 -4 6.73930487E-05 1.339E-08 1.153E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577755 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE015: 15. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53736E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3496761E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2722682E-03 :DEN : DENSITY INTEGRAL = -1069.42581001 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66781 -0.66781 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38976 -0.66781 -0.72195 v5,v5c,v5x -1.38976 -0.66781 -0.72195 :VZERY:v0,v0c,v0x -0.78916 0.00000 -0.78916 v5,v5c,v5x -0.78916 0.00000 -0.78916 :VZERX:v0,v0c,v0x -0.78916 0.00000 -0.78916 v5,v5c,v5x -0.78916 0.00000 -0.78916 :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)= -3.4098 E(BOTTOM)= -3.455 E(TOP)= -3.364 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3883734 -3.3883226 -3.3883226 -0.0760841 0.3756180 :EIG00006: 0.3756180 0.3760596 0.4700406 0.4700406 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :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 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2076652 -3.2076091 -3.2076091 -0.0481782 0.5154061 :EIG00006: 0.5154061 0.5159022 0.6462409 0.6462409 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845431 -(T*S)/2 = -0.00001211 Chem Pot = 0.54084173 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415943 -3.388329 1.00000000 :BAN00002: 2 -3.408621 -3.388323 1.00000000 :BAN00003: 3 -3.408365 -3.388104 1.00000000 :BAN00004: 4 -0.076452 0.310209 1.00000000 :BAN00005: 5 0.201282 0.386363 1.00000000 :BAN00006: 6 0.298748 0.547231 0.99952301 :BAN00007: 7 0.375768 0.547255 0.99874032 :BAN00008: 8 0.413268 0.567831 0.87338460 :BAN00009: 9 0.465316 1.232140 0.23405848 :BAN00010: 10 1.022874 2.039770 0.00000000 :BAN00011: 11 1.158818 2.040817 0.00000000 :BAN00012: 12 1.285248 2.040830 0.00000000 :BAN00013: 13 1.734624 2.040754 0.00000000 :BAN00014: 14 2.000844 2.040454 0.00000000 Energy to separate low and high energystates: -0.12645 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408417308 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6127 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2044 3.1879 4.1983 0.0159 0.0000 0.0000 0.0000 1.7660 2.4322 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9922 -3.3999 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1808 0.1954 0.3162 4.1979 0.3940 0.0158 0.3897 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105705 :SUM : SUM OF EIGENVALUES = -8.301871144 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.18 in Band of energy 0.55511 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.27393 in Band of energy 0.55883 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.27 in Band of energy 0.55883 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845431 -(T*S)/2 = -0.00001211 Chem Pot = 0.54084173 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238062 -3.207616 1.00000000 :BAN00002: 2 -3.229855 -3.207609 1.00000000 :BAN00003: 3 -3.229519 -3.207407 1.00000000 :BAN00004: 4 -0.048549 0.418845 1.00000000 :BAN00005: 5 0.323293 0.525120 1.00000000 :BAN00006: 6 0.411516 0.706672 0.88044932 :BAN00007: 7 0.515586 0.706698 0.01384426 :BAN00008: 8 0.565027 0.728905 0.00000000 :BAN00009: 9 0.639581 1.267279 0.00000000 :BAN00010: 10 1.110017 2.039599 0.00000000 :BAN00011: 11 1.235969 2.040709 0.00000000 Energy to separate low and high energystates: -0.09855 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408417308 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3710 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2112 3.2174 1.9276 0.0114 0.0000 0.0000 0.0000 0.5557 1.3719 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2203 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2214 0.2260 0.3852 1.9268 0.4305 0.0113 0.4490 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894293 :SUM : SUM OF EIGENVALUES = -8.510348618 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41091 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067896427 Ry :2S 001: 2S -59.055409133 Ry :2PP001: 2P* -50.845523971 Ry :2P 001: 2P -49.931307605 Ry :3S 001: 3S -5.867562329 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067520296 Ry :2S 001: 2S -58.963639267 Ry :2PP001: 2P* -50.775981536 Ry :2P 001: 2P -49.859923103 Ry :3S 001: 3S -5.681753175 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 7.213607 0.000000 15215.134583 15222.348191 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -45.580 0.000 -255.843 -301.423 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493028 DN = 0.523272 TOT = 1.016300 :NTO001: CHARGE SPHERE 1 UP = 13.612069 DN = 11.370356 TOT = 24.982424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493646 DN = 0.523931 TOT = 1.017577 :OTO001: CHARGE SPHERE 1 UP = 13.612069 DN = 11.370354 TOT = 24.982423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000200 DN = 0.0000132 TOT = 0.0000332 :DIS : CHARGE DISTANCE ( 0.000020 for atom 1 spin 1) 0.000066 ****************************************************** * 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 1.629E-06 , 3.071E-04 % :CHARG: CLM CHARGE /ATOM 89.67467 RMS 1.206E-03 , 5.383E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 7 6.73E-02 5.72E-01 5.52E-01 7.36E-01 9.83E-01 4.85E-01 5.60E-01 1.00E+00 8 1.01E-01 3.85E-01 4.04E-01 1.61E+00 9.40E-01 7.36E-01 4.88E-01 1.00E+00 9 1.47E-01 2.91E-01 1.62E-01 2.41E+00 9.07E-01 1.08E+00 2.87E-01 1.00E+00 10 2.17E-01 4.57E-01 5.33E-01 2.92E+00 7.77E-01 7.75E-01 6.11E-02 1.00E+00 11 3.00E-01 4.80E-01 3.41E-01 3.51E+00 5.98E-01 9.90E-01 3.59E-02 1.00E+00 12 3.00E-01 2.12E-01 2.96E-01 4.02E+00 3.52E-01 9.35E-01 1.68E-02 1.00E+00 13 3.00E-01 2.00E-01 2.61E-01 9.98E+00 1.00E+00 1.07E+00 4.11E-03 1.00E+00 14 3.00E-01 5.87E-01 8.30E-01 7.97E+00 1.11E+00 4.70E-01 3.76E-04 1.00E+00 15 3.00E-01 -1.00E+00 1.43E-01 -1.00E+01 1.00E+00 9.67E-01 4.88E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1123E+01 0.8976E+00 0.1776E+01 0.1316E+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : SLambda= 0.3619896 Max 0.3619896 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.262408E+00 0.000000E+00 4.806673E+00 2.773674E+00 3.888119E+00 0.000000E+00 2 2.109649E+00 0.000000E+00 2.358894E+00 1.983291E+00 2.699875E+00 0.000000E+00 3 1.822623E+00 0.000000E+00 1.825744E+00 1.641865E+00 2.377472E+00 0.000000E+00 4 8.719223E-01 0.000000E+00 7.413135E-01 1.033453E+00 1.374587E+00 0.000000E+00 5 3.764937E-01 0.000000E+00 3.426068E-01 4.054562E-01 5.427281E-01 0.000000E+00 6 5.182794E-02 0.000000E+00 1.472176E-02 1.621902E-01 1.922211E-01 0.000000E+00 7 8.647504E-07 0.000000E+00 6.547556E-05 6.926207E-05 2.747201E-06 0.000000E+00 8 6.585213E-05 0.000000E+00 3.153430E-07 2.409002E-06 9.323973E-05 0.000000E+00 :INFO : Singular value 3.891E+00 Weight 1.000E+00 Projection -1.298E-06 :INFO : Singular value 2.701E+00 Weight 1.000E+00 Projection -8.046E-07 :INFO : Singular value 2.378E+00 Weight 1.000E+00 Projection 1.916E-06 :INFO : Singular value 1.375E+00 Weight 1.000E+00 Projection -2.544E-06 :INFO : Singular value 5.429E-01 Weight 1.000E+00 Projection 5.214E-06 :INFO : Singular value 1.919E-01 Weight 1.000E+00 Projection -1.004E-06 :INFO : Singular value 9.325E-05 Weight 1.016E-01 Projection -6.145E-04 :INFO : Singular value 2.747E-06 Weight 9.807E-05 Projection -4.653E-07 :RANK : ACTIVE 6.10/8 = 76.27 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 25.30 RED 0.09 PRED 0.14 NEXT 0.91 :DIRP : |MSR1|= 1.035E-05 |PRATT|= 2.025E-05 ANGLE= 8.9 DEGREES :DIRQ : |MSR1|= 1.771E-05 |PRATT|= 4.827E-05 ANGLE= 9.1 DEGREES :DIRT : |MSR1|= 2.051E-05 |PRATT|= 5.235E-05 ANGLE= 11.8 DEGREES :MIX : MSD1 REGULARIZATION: 2.77E-04 GREED: 0.3000 Newton 1.00 0.392 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493647 DN = 0.523930 TOT = 1.017577 :CTO001: CHARGE SPHERE 1 UP = 13.612068 DN = 11.370355 TOT = 24.982423 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03028 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24171 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10748606E-02 8.753E-09 1.215E-08 :PUP002: 0 -1 -1 5.55582358E-04 -9.037E-08 -1.590E-07 :PUP003: 0 0 -2 -5.62004323E-03 -1.323E-08 -4.260E-08 :PUP004: 1 -1 -2 -1.03748848E-02 3.894E-10 -6.560E-09 :PUP005: 0 -2 -2 -1.06331104E-03 4.738E-09 1.142E-08 :PUP006: 0 -1 -3 7.97910124E-04 3.898E-09 6.760E-09 :PUP007: 2 -2 -2 2.31193065E-04 1.436E-09 4.046E-09 :PUP008: 1 -2 -3 1.82258147E-03 2.849E-09 9.693E-09 :PUP009: 0 0 -4 1.74931961E-04 -3.581E-10 -8.096E-10 :PUP010: 1 -1 -4 3.78131295E-04 -6.113E-10 -1.066E-09 :PUP011: 0 -3 -3 1.68828571E-04 1.293E-11 3.258E-10 :PUP012: 0 -2 -4 1.87310835E-04 -2.233E-10 -2.292E-10 :PDN001: 0 0 0 1.98427433E-02 -1.693E-08 -3.060E-08 :PDN002: 0 -1 -1 -5.01600770E-03 9.346E-08 1.809E-07 :PDN003: 0 0 -2 -4.93265882E-03 -3.678E-08 -9.440E-08 :PDN004: 1 -1 -2 -4.52786880E-03 -4.295E-08 -9.005E-08 :PDN005: 0 -2 -2 -2.11432628E-04 -1.247E-09 2.122E-10 :PDN006: 0 -1 -3 -7.22969012E-04 -1.572E-09 -2.885E-09 :PDN007: 2 -2 -2 1.80301299E-04 -5.506E-10 -1.273E-09 :PDN008: 1 -2 -3 3.97422664E-04 2.911E-09 6.162E-09 :PDN009: 0 0 -4 5.18606033E-06 6.688E-10 1.548E-09 :PDN010: 1 -1 -4 8.49879863E-05 1.388E-09 3.094E-09 :PDN011: 0 -3 -3 5.66100669E-05 3.840E-10 7.666E-10 :PDN012: 0 -2 -4 6.73937747E-05 7.260E-10 1.555E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577732 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE016: 16. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53736E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3496772E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2722741E-03 :DEN : DENSITY INTEGRAL = -1069.42582306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66781 -0.66781 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38976 -0.66781 -0.72195 v5,v5c,v5x -1.38976 -0.66781 -0.72195 :VZERY:v0,v0c,v0x -0.78916 0.00000 -0.78916 v5,v5c,v5x -0.78916 0.00000 -0.78916 :VZERX:v0,v0c,v0x -0.78916 0.00000 -0.78916 v5,v5c,v5x -0.78916 0.00000 -0.78916 :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)= -3.4098 E(BOTTOM)= -3.455 E(TOP)= -3.364 1 2 158 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3883728 -3.3883220 -3.3883220 -0.0760841 0.3756184 :EIG00006: 0.3756184 0.3760601 0.4700411 0.4700411 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :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 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2076650 -3.2076089 -3.2076089 -0.0481778 0.5154063 :EIG00006: 0.5154063 0.5159024 0.6462411 0.6462411 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845430 -(T*S)/2 = -0.00001211 Chem Pot = 0.54084214 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415942 -3.388328 1.00000000 :BAN00002: 2 -3.408620 -3.388322 1.00000000 :BAN00003: 3 -3.408364 -3.388103 1.00000000 :BAN00004: 4 -0.076452 0.310209 1.00000000 :BAN00005: 5 0.201282 0.386364 1.00000000 :BAN00006: 6 0.298748 0.547232 0.99952300 :BAN00007: 7 0.375768 0.547255 0.99874030 :BAN00008: 8 0.413269 0.567832 0.87338406 :BAN00009: 9 0.465317 1.232140 0.23405849 :BAN00010: 10 1.022874 2.039770 0.00000000 :BAN00011: 11 1.158818 2.040817 0.00000000 :BAN00012: 12 1.285248 2.040830 0.00000000 :BAN00013: 13 1.734624 2.040754 0.00000000 :BAN00014: 14 2.000844 2.040454 0.00000000 Energy to separate low and high energystates: -0.12645 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408421362 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6127 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2044 3.1879 4.1983 0.0159 0.0000 0.0000 0.0000 1.7660 2.4322 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9922 -3.3999 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1808 0.1954 0.3162 4.1979 0.3940 0.0158 0.3897 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105705 :SUM : SUM OF EIGENVALUES = -8.301867797 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.18 in Band of energy 0.55511 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.27394 in Band of energy 0.55883 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.27 in Band of energy 0.55883 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845430 -(T*S)/2 = -0.00001211 Chem Pot = 0.54084214 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238062 -3.207616 1.00000000 :BAN00002: 2 -3.229855 -3.207609 1.00000000 :BAN00003: 3 -3.229519 -3.207407 1.00000000 :BAN00004: 4 -0.048549 0.418845 1.00000000 :BAN00005: 5 0.323293 0.525120 1.00000000 :BAN00006: 6 0.411516 0.706672 0.88044970 :BAN00007: 7 0.515586 0.706698 0.01384446 :BAN00008: 8 0.565027 0.728905 0.00000000 :BAN00009: 9 0.639581 1.267280 0.00000000 :BAN00010: 10 1.110018 2.039599 0.00000000 :BAN00011: 11 1.235969 2.040710 0.00000000 Energy to separate low and high energystates: -0.09855 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408421362 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3710 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2112 3.2174 1.9276 0.0114 0.0000 0.0000 0.0000 0.5557 1.3719 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2203 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2214 0.2260 0.3852 1.9268 0.4305 0.0113 0.4490 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894293 :SUM : SUM OF EIGENVALUES = -8.510346870 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41090 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067893550 Ry :2S 001: 2S -59.055409076 Ry :2PP001: 2P* -50.845523663 Ry :2P 001: 2P -49.931307321 Ry :3S 001: 3S -5.867561735 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067517293 Ry :2S 001: 2S -58.963639424 Ry :2PP001: 2P* -50.775981338 Ry :2P 001: 2P -49.859922935 Ry :3S 001: 3S -5.681753008 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 7.213607 0.000000 15215.134547 15222.348154 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -45.579 0.000 -255.842 -301.421 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493029 DN = 0.523271 TOT = 1.016300 :NTO001: CHARGE SPHERE 1 UP = 13.612068 DN = 11.370356 TOT = 24.982424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493647 DN = 0.523930 TOT = 1.017577 :OTO001: CHARGE SPHERE 1 UP = 13.612068 DN = 11.370355 TOT = 24.982423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000127 DN = 0.0000082 TOT = 0.0000210 :DIS : CHARGE DISTANCE ( 0.000013 for atom 1 spin 1) 0.000042 ****************************************************** * 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 9.276E-07 , 1.749E-04 % :CHARG: CLM CHARGE /ATOM 89.67467 RMS 7.749E-04 , 3.459E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 1.01E-01 3.85E-01 4.04E-01 1.61E+00 9.40E-01 7.36E-01 4.88E-01 1.00E+00 9 1.47E-01 2.91E-01 1.62E-01 2.41E+00 9.07E-01 1.08E+00 2.87E-01 1.00E+00 10 2.17E-01 4.57E-01 5.33E-01 2.92E+00 7.77E-01 7.75E-01 6.11E-02 1.00E+00 11 3.00E-01 4.80E-01 3.41E-01 3.51E+00 5.98E-01 9.90E-01 3.59E-02 1.00E+00 12 3.00E-01 2.12E-01 2.96E-01 4.02E+00 3.52E-01 9.35E-01 1.68E-02 1.00E+00 13 3.00E-01 2.00E-01 2.61E-01 9.98E+00 1.00E+00 1.07E+00 4.11E-03 1.00E+00 14 3.00E-01 5.87E-01 8.30E-01 7.97E+00 1.11E+00 4.70E-01 3.76E-04 1.00E+00 15 3.00E-01 9.29E-02 1.43E-01 1.80E+01 3.62E-01 9.67E-01 4.88E-04 1.00E+00 16 3.00E-01 -1.00E+00 9.05E-01 -1.00E+01 1.00E+00 3.92E-01 2.05E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1100E+01 0.9007E+00 0.1731E+01 0.1291E+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : SLambda= 0.8707785 Max 0.8707785 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.018161E+00 0.000000E+00 4.383584E+00 2.630140E+00 5.155941E+00 0.000000E+00 2 2.035190E+00 0.000000E+00 2.100697E+00 1.996449E+00 3.764942E+00 0.000000E+00 3 1.392125E+00 0.000000E+00 1.566283E+00 1.414859E+00 2.604006E+00 0.000000E+00 4 8.740032E-01 0.000000E+00 7.917455E-01 8.488332E-01 1.710209E+00 0.000000E+00 5 7.079240E-01 0.000000E+00 6.234287E-01 7.337588E-01 1.366816E+00 0.000000E+00 6 2.258021E-01 0.000000E+00 1.973253E-01 2.728264E-01 4.659585E-01 0.000000E+00 7 1.192568E-06 0.000000E+00 1.133304E-02 1.031302E-01 4.232222E-06 0.000000E+00 8 3.721881E-02 0.000000E+00 5.123734E-07 3.162008E-06 1.512484E-01 0.000000E+00 :INFO : Singular value 5.178E+00 Weight 1.000E+00 Projection -4.668E-06 :INFO : Singular value 3.759E+00 Weight 1.000E+00 Projection 4.369E-06 :INFO : Singular value 2.620E+00 Weight 1.000E+00 Projection -1.109E-05 :INFO : Singular value 1.701E+00 Weight 1.000E+00 Projection 1.248E-05 :INFO : Singular value 1.367E+00 Weight 1.000E+00 Projection -3.140E-05 :INFO : Singular value 4.661E-01 Weight 1.000E+00 Projection -1.162E-05 :INFO : Singular value 1.507E-01 Weight 1.000E+00 Projection -2.757E-07 :INFO : Singular value 4.232E-06 Weight 2.589E-04 Projection -6.562E-07 :RANK : ACTIVE 7.00/8 = 87.50 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 31.39 RED 0.63 PRED 0.91 NEXT 0.24 :DIRP : |MSR1|= 1.750E-05 |PRATT|= 1.431E-05 ANGLE= 8.1 DEGREES :DIRQ : |MSR1|= 3.364E-05 |PRATT|= 3.102E-05 ANGLE= 19.6 DEGREES :DIRT : |MSR1|= 3.791E-05 |PRATT|= 3.416E-05 ANGLE= 18.1 DEGREES :MIX : MSE1 REGULARIZATION: 2.63E-04 GREED: 0.3000 Newton 1.00 1.110 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493648 DN = 0.523928 TOT = 1.017576 :CTO001: CHARGE SPHERE 1 UP = 13.612066 DN = 11.370358 TOT = 24.982424 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03028 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24171 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10748814E-02 2.079E-08 1.519E-08 :PUP002: 0 -1 -1 5.55484050E-04 -9.831E-08 -8.769E-08 :PUP003: 0 0 -2 -5.62006945E-03 -2.623E-08 -2.923E-08 :PUP004: 1 -1 -2 -1.03748858E-02 -1.003E-09 -4.806E-09 :PUP005: 0 -2 -2 -1.06330199E-03 9.046E-09 7.793E-09 :PUP006: 0 -1 -3 7.97918447E-04 8.322E-09 5.305E-09 :PUP007: 2 -2 -2 2.31193664E-04 5.995E-10 2.044E-09 :PUP008: 1 -2 -3 1.82258410E-03 2.629E-09 5.465E-09 :PUP009: 0 0 -4 1.74931811E-04 -1.497E-10 -3.846E-10 :PUP010: 1 -1 -4 3.78130653E-04 -6.419E-10 -6.044E-10 :PUP011: 0 -3 -3 1.68828486E-04 -8.537E-11 1.511E-10 :PUP012: 0 -2 -4 1.87310455E-04 -3.796E-10 -1.729E-10 :PDN001: 0 0 0 1.98427160E-02 -2.732E-08 -1.752E-08 :PDN002: 0 -1 -1 -5.01589693E-03 1.108E-07 8.694E-08 :PDN003: 0 0 -2 -4.93272229E-03 -6.347E-08 -5.815E-08 :PDN004: 1 -1 -2 -4.52791878E-03 -4.997E-08 -4.664E-08 :PDN005: 0 -2 -2 -2.11430046E-04 2.582E-09 1.754E-09 :PDN006: 0 -1 -3 -7.22973052E-04 -4.039E-09 -1.222E-09 :PDN007: 2 -2 -2 1.80301482E-04 1.835E-10 -6.146E-10 :PDN008: 1 -2 -3 3.97429057E-04 6.393E-09 3.731E-09 :PDN009: 0 0 -4 5.18685855E-06 7.982E-10 8.873E-10 :PDN010: 1 -1 -4 8.49898421E-05 1.856E-09 1.744E-09 :PDN011: 0 -3 -3 5.66107073E-05 6.404E-10 4.124E-10 :PDN012: 0 -2 -4 6.73947774E-05 1.003E-09 8.533E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577733 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE017: 17. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53736E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3496809E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2722840E-03 :DEN : DENSITY INTEGRAL = -1069.42583869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66781 -0.66781 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38976 -0.66781 -0.72195 v5,v5c,v5x -1.38976 -0.66781 -0.72195 :VZERY:v0,v0c,v0x -0.78916 0.00000 -0.78916 v5,v5c,v5x -0.78916 0.00000 -0.78916 :VZERX:v0,v0c,v0x -0.78916 0.00000 -0.78916 v5,v5c,v5x -0.78916 0.00000 -0.78916 :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)= -3.4098 E(BOTTOM)= -3.455 E(TOP)= -3.364 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 123 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3883717 -3.3883209 -3.3883209 -0.0760842 0.3756193 :EIG00006: 0.3756193 0.3760609 0.4700419 0.4700419 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :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 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.5344 E(BOTTOM)= 0.252 E(TOP)= 0.817 0 1 128 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2076650 -3.2076089 -3.2076089 -0.0481771 0.5154065 :EIG00006: 0.5154065 0.5159025 0.6462411 0.6462411 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845430 -(T*S)/2 = -0.00001211 Chem Pot = 0.54084284 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415941 -3.388327 1.00000000 :BAN00002: 2 -3.408619 -3.388321 1.00000000 :BAN00003: 3 -3.408363 -3.388102 1.00000000 :BAN00004: 4 -0.076453 0.310210 1.00000000 :BAN00005: 5 0.201283 0.386365 1.00000000 :BAN00006: 6 0.298748 0.547233 0.99952298 :BAN00007: 7 0.375769 0.547256 0.99874024 :BAN00008: 8 0.413270 0.567832 0.87338257 :BAN00009: 9 0.465317 1.232140 0.23405838 :BAN00010: 10 1.022874 2.039770 0.00000000 :BAN00011: 11 1.158818 2.040817 0.00000000 :BAN00012: 12 1.285249 2.040830 0.00000000 :BAN00013: 13 1.734624 2.040754 0.00000000 :BAN00014: 14 2.000844 2.040454 0.00000000 Energy to separate low and high energystates: -0.12645 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408428438 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6127 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2044 3.1879 4.1983 0.0159 0.0000 0.0000 0.0000 1.7660 2.4322 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9922 -3.3999 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1808 0.1954 0.3162 4.1979 0.3940 0.0158 0.3897 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105704 :SUM : SUM OF EIGENVALUES = -8.301862034 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.18 in Band of energy 0.55511 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.27394 in Band of energy 0.55883 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.27 in Band of energy 0.55883 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845430 -(T*S)/2 = -0.00001211 Chem Pot = 0.54084284 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238062 -3.207616 1.00000000 :BAN00002: 2 -3.229855 -3.207609 1.00000000 :BAN00003: 3 -3.229519 -3.207407 1.00000000 :BAN00004: 4 -0.048548 0.418846 1.00000000 :BAN00005: 5 0.323293 0.525120 1.00000000 :BAN00006: 6 0.411516 0.706672 0.88045080 :BAN00007: 7 0.515586 0.706698 0.01384503 :BAN00008: 8 0.565027 0.728905 0.00000000 :BAN00009: 9 0.639582 1.267280 0.00000000 :BAN00010: 10 1.110018 2.039600 0.00000000 :BAN00011: 11 1.235970 2.040710 0.00000000 Energy to separate low and high energystates: -0.09855 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408428438 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3710 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2112 3.2174 1.9276 0.0114 0.0000 0.0000 0.0000 0.5557 1.3719 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2203 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2214 0.2260 0.3852 1.9268 0.4305 0.0113 0.4490 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894295 :SUM : SUM OF EIGENVALUES = -8.510344789 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41090 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067889585 Ry :2S 001: 2S -59.055409255 Ry :2PP001: 2P* -50.845523504 Ry :2P 001: 2P -49.931307193 Ry :3S 001: 3S -5.867560666 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067513143 Ry :2S 001: 2S -58.963640220 Ry :2PP001: 2P* -50.775981569 Ry :2P 001: 2P -49.859923213 Ry :3S 001: 3S -5.681753056 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 7.213607 0.000000 15215.134496 15222.348103 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -45.577 0.000 -255.840 -301.417 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493030 DN = 0.523271 TOT = 1.016301 :NTO001: CHARGE SPHERE 1 UP = 13.612065 DN = 11.370358 TOT = 24.982423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493648 DN = 0.523928 TOT = 1.017576 :OTO001: CHARGE SPHERE 1 UP = 13.612066 DN = 11.370358 TOT = 24.982424 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000022 DN = 0.0000026 TOT = 0.0000048 :DIS : CHARGE DISTANCE ( 0.000003 for atom 1 spin 2) 0.000010 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 2.939E-07 , 5.541E-05 % :CHARG: CLM CHARGE /ATOM 89.67467 RMS 1.170E-04 , 5.222E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 9 1.47E-01 2.91E-01 1.62E-01 2.41E+00 9.07E-01 1.08E+00 2.87E-01 1.00E+00 10 2.17E-01 4.57E-01 5.33E-01 2.92E+00 7.77E-01 7.75E-01 6.11E-02 1.00E+00 11 3.00E-01 4.80E-01 3.41E-01 3.51E+00 5.98E-01 9.90E-01 3.59E-02 1.00E+00 12 3.00E-01 2.12E-01 2.96E-01 4.02E+00 3.52E-01 9.35E-01 1.68E-02 1.00E+00 13 3.00E-01 2.00E-01 2.61E-01 9.98E+00 1.00E+00 1.07E+00 4.11E-03 1.00E+00 14 3.00E-01 5.87E-01 8.30E-01 7.97E+00 1.11E+00 4.70E-01 3.76E-04 1.00E+00 15 3.00E-01 9.29E-02 1.43E-01 1.80E+01 3.62E-01 9.67E-01 4.88E-04 1.00E+00 16 3.00E-01 6.28E-01 9.05E-01 1.80E+01 8.71E-01 3.92E-01 2.05E-05 1.00E+00 17 3.00E-01 -1.00E+00 2.38E-01 -1.00E+01 1.00E+00 1.11E+00 3.79E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1099E+01 0.9913E+00 0.1739E+01 0.1380E+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : SLambda= 0.9371735 Max 0.9371735 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.330839E+00 0.000000E+00 5.073950E+00 2.665729E+00 5.706083E+00 0.000000E+00 2 2.060853E+00 0.000000E+00 2.087876E+00 2.042539E+00 3.900102E+00 0.000000E+00 3 1.604031E+00 0.000000E+00 1.471093E+00 1.839255E+00 3.439816E+00 0.000000E+00 4 8.767128E-01 0.000000E+00 7.376444E-01 1.025242E+00 1.887777E+00 0.000000E+00 5 2.920793E-01 0.000000E+00 2.752186E-01 3.119816E-01 5.856197E-01 0.000000E+00 6 4.050276E-02 0.000000E+00 1.940153E-02 1.074785E-01 1.619802E-01 0.000000E+00 7 7.815934E-03 0.000000E+00 5.361578E-03 7.447381E-03 1.512690E-02 0.000000E+00 8 3.401418E-04 0.000000E+00 3.353842E-04 3.288176E-04 6.641091E-04 0.000000E+00 :INFO : Singular value 5.750E+00 Weight 1.000E+00 Projection 1.145E-06 :INFO : Singular value 3.887E+00 Weight 1.000E+00 Projection -3.198E-07 :INFO : Singular value 3.432E+00 Weight 1.000E+00 Projection -5.040E-07 :INFO : Singular value 1.893E+00 Weight 1.000E+00 Projection 1.777E-06 :INFO : Singular value 5.859E-01 Weight 1.000E+00 Projection -1.386E-07 :INFO : Singular value 1.612E-01 Weight 1.000E+00 Projection -4.875E-06 :INFO : Singular value 1.512E-02 Weight 9.997E-01 Projection 7.504E-06 :INFO : Singular value 6.641E-04 Weight 8.612E-01 Projection -2.820E-04 :RANK : ACTIVE 7.86/8 = 98.26 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 34.32 RED 0.20 PRED 0.24 NEXT 0.14 :DIRP : |MSR1|= 4.963E-06 |PRATT|= 4.956E-06 ANGLE= 15.9 DEGREES :DIRQ : |MSR1|= 5.368E-06 |PRATT|= 4.683E-06 ANGLE= 17.7 DEGREES :DIRT : |MSR1|= 7.311E-06 |PRATT|= 6.819E-06 ANGLE= 17.3 DEGREES :MIX : MSE1 REGULARIZATION: 2.67E-04 GREED: 0.3000 Newton 1.00 1.072 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493649 DN = 0.523928 TOT = 1.017576 :CTO001: CHARGE SPHERE 1 UP = 13.612065 DN = 11.370358 TOT = 24.982424 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03028 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24171 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10748953E-02 1.388E-08 1.345E-08 :PUP002: 0 -1 -1 5.55466914E-04 -1.714E-08 -1.892E-08 :PUP003: 0 0 -2 -5.62007271E-03 -3.257E-09 -2.848E-09 :PUP004: 1 -1 -2 -1.03748857E-02 1.195E-10 7.061E-11 :PUP005: 0 -2 -2 -1.06330081E-03 1.176E-09 9.536E-10 :PUP006: 0 -1 -3 7.97920653E-04 2.206E-09 2.042E-09 :PUP007: 2 -2 -2 2.31193494E-04 -1.702E-10 -2.485E-11 :PUP008: 1 -2 -3 1.82258361E-03 -4.876E-10 -3.481E-10 :PUP009: 0 0 -4 1.74931826E-04 1.465E-11 -1.785E-11 :PUP010: 1 -1 -4 3.78130499E-04 -1.542E-10 -1.801E-10 :PUP011: 0 -3 -3 1.68828377E-04 -1.090E-10 -1.043E-10 :PUP012: 0 -2 -4 1.87310330E-04 -1.248E-10 -1.220E-10 :PDN001: 0 0 0 1.98427124E-02 -3.585E-09 5.808E-10 :PDN002: 0 -1 -1 -5.01591575E-03 -1.881E-08 -2.383E-08 :PDN003: 0 0 -2 -4.93272091E-03 1.384E-09 2.622E-09 :PDN004: 1 -1 -2 -4.52791397E-03 4.804E-09 5.475E-09 :PDN005: 0 -2 -2 -2.11429451E-04 5.951E-10 3.908E-10 :PDN006: 0 -1 -3 -7.22971527E-04 1.525E-09 1.817E-09 :PDN007: 2 -2 -2 1.80301347E-04 -1.347E-10 -2.356E-10 :PDN008: 1 -2 -3 3.97428591E-04 -4.658E-10 -9.329E-10 :PDN009: 0 0 -4 5.18689360E-06 3.505E-11 3.367E-11 :PDN010: 1 -1 -4 8.49898060E-05 -3.611E-11 -7.896E-11 :PDN011: 0 -3 -3 5.66106298E-05 -7.748E-11 -1.164E-10 :PDN012: 0 -2 -4 6.73947172E-05 -6.018E-11 -9.303E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577732 Flat Integration New Mode for Coulomb Integral Consistent 3/8+Simpson combinations Extension of core to zero LDM version in phi Fifth-order quadrature in outwin --------- :ITE018: 18. ITERATION --------- :NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe30_M001 s-o calc. M|| 0.00 LATTICE = B :POT : POTENTIAL OPTION EX_LDA EC_LDA VX_LDA VC_LDA :LAT : LATTICE CONSTANTS= 5.41690 5.41690 5.41690 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.47361 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.53736E+00 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3496806E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2722835E-03 :DEN : DENSITY INTEGRAL = -1069.42583469 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66781 -0.66781 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38976 -0.66781 -0.72195 v5,v5c,v5x -1.38976 -0.66781 -0.72195 :VZERY:v0,v0c,v0x -0.78916 0.00000 -0.78916 v5,v5c,v5x -0.78916 0.00000 -0.78916 :VZERX:v0,v0c,v0x -0.78916 0.00000 -0.78916 v5,v5c,v5x -0.78916 0.00000 -0.78916 :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)= -3.4098 E(BOTTOM)= -3.455 E(TOP)= -3.364 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3883716 -3.3883208 -3.3883208 -0.0760842 0.3756194 :EIG00006: 0.3756194 0.3760610 0.4700419 0.4700419 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 :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 1 125 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 55LOs: 12 RKM= 6.67 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2076651 -3.2076090 -3.2076090 -0.0481769 0.5154065 :EIG00006: 0.5154065 0.5159025 0.6462411 0.6462411 ******************************************************** :KPT : NUMBER OF K-POINTS: 16744 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845430 -(T*S)/2 = -0.00001211 Chem Pot = 0.54084293 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.415941 -3.388327 1.00000000 :BAN00002: 2 -3.408619 -3.388321 1.00000000 :BAN00003: 3 -3.408363 -3.388102 1.00000000 :BAN00004: 4 -0.076453 0.310210 1.00000000 :BAN00005: 5 0.201283 0.386365 1.00000000 :BAN00006: 6 0.298748 0.547233 0.99952297 :BAN00007: 7 0.375769 0.547256 0.99874023 :BAN00008: 8 0.413270 0.567833 0.87338243 :BAN00009: 9 0.465317 1.232140 0.23405836 :BAN00010: 10 1.022874 2.039770 0.00000000 :BAN00011: 11 1.158818 2.040817 0.00000000 :BAN00012: 12 1.285249 2.040830 0.00000000 :BAN00013: 13 1.734624 2.040754 0.00000000 :BAN00014: 14 2.000844 2.040454 0.00000000 Energy to separate low and high energystates: -0.12645 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408429252 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6127 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2044 3.1879 4.1983 0.0159 0.0000 0.0000 0.0000 1.7660 2.4322 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9922 -3.3999 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1808 0.1954 0.3162 4.1979 0.3940 0.0158 0.3897 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105704 :SUM : SUM OF EIGENVALUES = -8.301861483 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.18 in Band of energy 0.55511 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.27394 in Band of energy 0.55883 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.27 in Band of energy 0.55883 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04845430 -(T*S)/2 = -0.00001211 Chem Pot = 0.54084293 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -3.238062 -3.207616 1.00000000 :BAN00002: 2 -3.229855 -3.207609 1.00000000 :BAN00003: 3 -3.229519 -3.207407 1.00000000 :BAN00004: 4 -0.048548 0.418846 1.00000000 :BAN00005: 5 0.323293 0.525120 1.00000000 :BAN00006: 6 0.411516 0.706672 0.88045088 :BAN00007: 7 0.515586 0.706698 0.01384512 :BAN00008: 8 0.565027 0.728905 0.00000000 :BAN00009: 9 0.639582 1.267281 0.00000000 :BAN00010: 10 1.110018 2.039600 0.00000000 :BAN00011: 11 1.235970 2.040710 0.00000000 Energy to separate low and high energystates: -0.09855 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5408429252 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3710 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2112 3.2174 1.9276 0.0114 0.0000 0.0000 0.0000 0.5557 1.3719 0.0000 0.0000 0.0000 Q-s-low E-s-low 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 -3.2203 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2214 0.2260 0.3852 1.9268 0.4305 0.0113 0.4490 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894295 :SUM : SUM OF EIGENVALUES = -8.510344790 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41090 in Band of energy 0.32329 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.32329 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067890809 Ry :2S 001: 2S -59.055409378 Ry :2PP001: 2P* -50.845523758 Ry :2P 001: 2P -49.931307436 Ry :3S 001: 3S -5.867560575 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067514359 Ry :2S 001: 2S -58.963640462 Ry :2PP001: 2P* -50.775981909 Ry :2P 001: 2P -49.859923545 Ry :3S 001: 3S -5.681753161 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 7.213607 0.000000 15215.134513 15222.348120 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -45.577 0.000 -255.840 -301.417 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.493030 DN = 0.523271 TOT = 1.016301 :NTO001: CHARGE SPHERE 1 UP = 13.612065 DN = 11.370358 TOT = 24.982423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493649 DN = 0.523928 TOT = 1.017576 :OTO001: CHARGE SPHERE 1 UP = 13.612065 DN = 11.370358 TOT = 24.982424 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000003 DN = 0.0000002 TOT = 0.0000005 :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 0.52132 RMS 2.687E-08 , 5.066E-06 % :CHARG: CLM CHARGE /ATOM 89.67467 RMS 1.339E-05 , 5.977E-07 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 10 2.17E-01 4.57E-01 5.33E-01 2.92E+00 7.77E-01 7.75E-01 6.11E-02 1.00E+00 11 3.00E-01 4.80E-01 3.41E-01 3.51E+00 5.98E-01 9.90E-01 3.59E-02 1.00E+00 12 3.00E-01 2.12E-01 2.96E-01 4.02E+00 3.52E-01 9.35E-01 1.68E-02 1.00E+00 13 3.00E-01 2.00E-01 2.61E-01 9.98E+00 1.00E+00 1.07E+00 4.11E-03 1.00E+00 14 3.00E-01 5.87E-01 8.30E-01 7.97E+00 1.11E+00 4.70E-01 3.76E-04 1.00E+00 15 3.00E-01 9.29E-02 1.43E-01 1.80E+01 3.62E-01 9.67E-01 4.88E-04 1.00E+00 16 3.00E-01 6.28E-01 9.05E-01 1.80E+01 8.71E-01 3.92E-01 2.05E-05 1.00E+00 17 3.00E-01 1.96E-01 2.38E-01 1.80E+01 9.37E-01 1.11E+00 3.79E-05 1.00E+00 18 3.00E-01 -1.00E+00 1.40E-01 -1.00E+01 1.00E+00 1.07E+00 7.31E-06 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1118E+01 0.9908E+00 0.1738E+01 0.1398E+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : SLambda= 0.6985359 Max 0.6985359 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.397992E+00 0.000000E+00 5.245745E+00 2.683038E+00 4.989432E+00 0.000000E+00 2 1.863890E+00 0.000000E+00 1.891969E+00 1.818373E+00 3.125849E+00 0.000000E+00 3 1.522519E+00 0.000000E+00 1.580546E+00 1.614665E+00 2.660887E+00 0.000000E+00 4 1.052181E+00 0.000000E+00 8.758341E-01 1.156485E+00 1.946946E+00 0.000000E+00 5 4.574601E-01 0.000000E+00 3.587307E-01 5.692583E-01 9.020849E-01 0.000000E+00 6 4.041386E-02 0.000000E+00 2.846441E-02 1.424736E-01 1.825604E-01 0.000000E+00 7 5.403361E-04 0.000000E+00 1.359121E-02 1.510849E-02 3.005522E-02 0.000000E+00 8 2.365561E-02 0.000000E+00 4.549373E-04 5.987999E-04 1.003118E-03 0.000000E+00 :INFO : Singular value 5.015E+00 Weight 1.000E+00 Projection 1.648E-07 :INFO : Singular value 3.131E+00 Weight 1.000E+00 Projection -4.441E-09 :INFO : Singular value 2.654E+00 Weight 1.000E+00 Projection 2.408E-08 :INFO : Singular value 1.945E+00 Weight 1.000E+00 Projection -4.383E-07 :INFO : Singular value 9.018E-01 Weight 1.000E+00 Projection -4.549E-07 :INFO : Singular value 1.825E-01 Weight 1.000E+00 Projection -5.893E-08 :INFO : Singular value 2.999E-02 Weight 9.999E-01 Projection -2.928E-07 :INFO : Singular value 1.003E-03 Weight 9.332E-01 Projection -9.862E-07 :RANK : ACTIVE 7.93/8 = 99.16 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 34.83 RED 0.10 PRED 0.14 NEXT 0.46 :DIRP : |MSR1|= 4.877E-07 |PRATT|= 4.600E-07 ANGLE= 17.3 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 7.215E-07 |PRATT|= 7.063E-07 ANGLE= 22.7 DEGREES :MIX : MSD1 REGULARIZATION: 2.68E-04 GREED: 0.3000 Newton 1.00 1.021 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.493649 DN = 0.523928 TOT = 1.017577 :CTO001: CHARGE SPHERE 1 UP = 13.612065 DN = 11.370358 TOT = 24.982423 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03028 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24171 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10748967E-02 1.358E-09 1.221E-09 :PUP002: 0 -1 -1 5.55465180E-04 -1.734E-09 -1.863E-09 :PUP003: 0 0 -2 -5.62007298E-03 -2.676E-10 -2.919E-10 :PUP004: 1 -1 -2 -1.03748858E-02 -4.968E-11 -3.045E-10 :PUP005: 0 -2 -2 -1.06330074E-03 7.427E-11 -1.303E-11 :PUP006: 0 -1 -3 7.97920859E-04 2.060E-10 1.886E-10 :PUP007: 2 -2 -2 2.31193491E-04 -3.325E-12 1.994E-11 :PUP008: 1 -2 -3 1.82258357E-03 -3.729E-11 -7.277E-13 :PUP009: 0 0 -4 1.74931826E-04 3.425E-13 1.669E-12 :PUP010: 1 -1 -4 3.78130484E-04 -1.468E-11 -7.743E-12 :PUP011: 0 -3 -3 1.68828366E-04 -1.084E-11 -9.264E-12 :PUP012: 0 -2 -4 1.87310319E-04 -1.145E-11 -7.444E-12 :PDN001: 0 0 0 1.98427121E-02 -3.819E-10 -2.169E-11 :PDN002: 0 -1 -1 -5.01591715E-03 -1.406E-09 -1.481E-09 :PDN003: 0 0 -2 -4.93272043E-03 4.780E-10 1.099E-09 :PDN004: 1 -1 -2 -4.52791358E-03 3.963E-10 3.949E-10 :PDN005: 0 -2 -2 -2.11429475E-04 -2.492E-11 -1.534E-10 :PDN006: 0 -1 -3 -7.22971377E-04 1.502E-10 1.463E-10 :PDN007: 2 -2 -2 1.80301329E-04 -1.834E-11 -2.053E-11 :PDN008: 1 -2 -3 3.97428519E-04 -7.254E-11 -1.316E-10 :PDN009: 0 0 -4 5.18689692E-06 3.314E-12 -3.596E-13 :PDN010: 1 -1 -4 8.49898010E-05 -5.002E-12 -1.447E-11 :PDN011: 0 -3 -3 5.66106206E-05 -9.163E-12 -1.375E-11 :PDN012: 0 -2 -4 6.73947103E-05 -6.833E-12 -1.184E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.14577734 :LABEL1: Calculations in /tmp/ram/Fe90M-111 :LABEL2: on ibm-power7.cc.karlov.mff.cuni.cz at Tue 5 Dec 01:02:04 CET 2017 :LABEL3: using WIEN2k_17.1 (Release 30/6/2017) in /opt/ibm/src_ver17_01-ibm :LABEL4: using the command: runsp_lapw -p -so -cc 0.000001 -ec 0.000001 -s lapw1 :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)= -3.4098 E(BOTTOM)= -3.455 E(TOP)= -3.364 1 2 157 LOCAL ORBITAL :E2_0001: E( 2)= 0.3809 E(BOTTOM)= 0.124 E(TOP)= 0.638 0 1 122 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3877126 -3.3874388 -3.3873957 -0.0283337 0.3774870 :EIG00006: 0.3845507 0.3849319 0.4735172 0.4735181 2.3585558 :EIG00011: 2.3601332 2.3653243 2.8843739 2.8847124 2.9139487 :EIG00016: 2.9511003 2.9516109 3.3898331 3.4521156 3.4549275 :EIG00021: 4.2268180 5.2011638 5.2057843 5.2070213 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :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 1 127 APW+lo :E0_0001: E( 0)= 0.3408 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2069358 -3.2065968 -3.2065491 0.0032336 0.5172379 :EIG00006: 0.5260723 0.5264987 0.6509686 0.6509692 2.3737707 :EIG00011: 2.3752204 2.3812163 2.9225100 2.9225160 2.9838480 :EIG00016: 3.0069469 3.0072095 3.4266169 3.4927050 3.4956873 :EIG00021: 4.2694905 5.2583446 5.2651811 5.2665384 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4378494 -3.4055209 -3.3496141 -3.2266011 -3.1947308 -3.1691595 -0.0283336 0.0032336 0.3773464 0.3823561 0.3867231 0.4732090 0.4732220 0.5177487 0.5245069 0.5283691 0.6511082 0.6511298 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.05188073 -(T*S)/2 = -0.00001297 Chem Pot = 0.54852077 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.217863 -3.194726 1.00000000 :BAN00006: 6 -3.191366 -3.169134 1.00000000 :BAN00007: 7 -0.028699 0.323344 1.00000000 :BAN00008: 8 0.002865 0.358925 1.00000000 :BAN00009: 9 0.307558 0.399668 1.00000000 :BAN00010: 10 0.323043 0.452732 1.00000000 :BAN00011: 11 0.384713 0.547491 0.99997456 :BAN00012: 12 0.420497 0.549230 0.99982080 :BAN00013: 13 0.468107 0.568290 0.96085940 :BAN00014: 14 0.475138 0.707407 0.79627975 :BAN00015: 15 0.487425 0.709007 0.22927160 :BAN00016: 16 0.525979 0.727596 0.01379388 :BAN00017: 17 0.572347 1.259103 0.00000000 :BAN00018: 18 0.644813 1.280443 0.00000000 :BAN00019: 19 1.081874 1.499995 0.00000000 :BAN00020: 20 1.145990 1.500000 0.00000000 Energy to separate low and high energystates: -0.07870 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5485207741 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6882 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1972 3.1653 4.3050 0.0150 1.0491 2.1160 0.0000 0.8369 1.6866 1.7817 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3991 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1971 0.2156 0.1728 0.3364 4.3049 0.4032 0.0149 0.4005 :VZZ001: EFG INSIDE SPHERE 1 = -0.985151 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.143406 :SUM : SUM OF EIGENVALUES = -8.218018905 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.44 in Band of energy 0.56512 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.44596 in Band of energy 0.56507 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.45 in Band of energy 0.56507 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.05188073 -(T*S)/2 = -0.00001297 Chem Pot = 0.54852077 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.217863 -3.194726 1.00000000 :BAN00006: 6 -3.191366 -3.169134 1.00000000 :BAN00007: 7 -0.028699 0.323344 1.00000000 :BAN00008: 8 0.002865 0.358925 1.00000000 :BAN00009: 9 0.307558 0.399668 1.00000000 :BAN00010: 10 0.323043 0.452732 1.00000000 :BAN00011: 11 0.384713 0.547491 0.99997456 :BAN00012: 12 0.420497 0.549230 0.99982080 :BAN00013: 13 0.468107 0.568290 0.96085940 :BAN00014: 14 0.475138 0.707407 0.79627975 :BAN00015: 15 0.487425 0.709007 0.22927160 :BAN00016: 16 0.525979 0.727596 0.01379388 :BAN00017: 17 0.572347 1.259103 0.00000000 :BAN00018: 18 0.644813 1.280443 0.00000000 :BAN00019: 19 1.081874 1.499995 0.00000000 :BAN00020: 20 1.145990 1.500000 0.00000000 Energy to separate low and high energystates: -0.07870 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5485207741 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3768 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2056 3.1877 1.9700 0.0104 1.0542 2.1336 0.0000 0.5431 0.8421 0.5849 0.0000 0.0000 Q-s-low E-s-low 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 -3.2194 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2054 0.2612 0.1963 0.4077 1.9696 0.4469 0.0102 0.4646 :VZZ001: EFG INSIDE SPHERE 1 = 0.534508 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.856593 :SUM : SUM OF EIGENVALUES = -8.461099079 QTL-B VALUE .EQ. 2.00682 in Band of energy 0.30892 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.01 in Band of energy 0.30892 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067890809 Ry :2S 001: 2S -59.055409378 Ry :2PP001: 2P* -50.845523758 Ry :2P 001: 2P -49.931307436 Ry :3S 001: 3S -5.867560575 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.067514359 Ry :2S 001: 2S -58.963640462 Ry :2PP001: 2P* -50.775981909 Ry :2P 001: 2P -49.859923545 Ry :3S 001: 3S -5.681753161 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 7.049576 0.000000 15215.134513 15222.184089 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -59.083 0.000 -255.840 -314.923 (KGAUSS) :WARNING: K-list has changed CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.455053 DN = 0.479768 TOT = 0.934821 :NTO001: CHARGE SPHERE 1 UP = 13.687737 DN = 11.376159 TOT = 25.063896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.493649 DN = 0.523928 TOT = 1.017577 :OTO001: CHARGE SPHERE 1 UP = 13.612065 DN = 11.370358 TOT = 24.982423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.1520647 DN = 0.0719086 TOT = 0.2239733 :DIS : CHARGE DISTANCE ( 0.152065 for atom 1 spin 1) 0.447947 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.52132 RMS 7.772E-02 , 1.465E+01 % :CHARG: CLM CHARGE /ATOM 89.67434 RMS 2.596E+01 , 1.159E+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 :INFO : Note, Pratt in use :DIRM : MEMORY 0/ 8 RESCALE 1.00 :MIX : PRATT REGULARIZATION: 1.00E-04 GREED: 0.0250 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492699 DN = 0.522840 TOT = 1.015540 :CTO001: CHARGE SPHERE 1 UP = 13.613957 DN = 11.370503 TOT = 24.984460 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03014 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24345 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21331 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10215243E-02 -5.337E-05 -2.135E-03 :PUP002: 0 -1 -1 1.90570592E-04 -8.716E-05 -3.486E-03 :PUP003: -1 0 -1 2.56754452E-04 -2.098E-05 -8.391E-04 :PUP004: 0 0 -2 -5.63764257E-03 -1.757E-05 -7.028E-04 :PUP005: 1 -1 -2 -2.62429910E-03 -3.058E-05 -1.223E-03 :PUP006: -1 -1 -2 -5.20068448E-03 -1.324E-05 -5.297E-04 :PUP007: -1 1 -2 -2.58145691E-03 1.226E-05 4.906E-04 :PUP008: 0 -2 -2 -5.40967899E-04 -9.318E-06 -3.727E-04 :PUP009: -2 0 -2 -5.20833847E-04 1.082E-05 4.327E-04 :PUP010: 0 -1 -3 4.10122584E-04 1.116E-05 4.465E-04 :PUP011: -1 0 -3 4.19725351E-04 2.076E-05 8.306E-04 :PUP012: 2 -2 -2 6.00310843E-05 2.233E-06 8.931E-05 :PDN001: 0 0 0 1.97736681E-02 -6.904E-05 -2.762E-03 :PDN002: 0 -1 -1 -2.60376002E-03 -9.580E-05 -3.832E-03 :PDN003: -1 0 -1 -2.53211308E-03 -2.415E-05 -9.662E-04 :PDN004: 0 0 -2 -4.94093990E-03 -8.219E-06 -3.288E-04 :PDN005: 1 -1 -2 -1.14313715E-03 -1.116E-05 -4.464E-04 :PDN006: -1 -1 -2 -2.24692739E-03 1.703E-05 6.812E-04 :PDN007: -1 1 -2 -1.10296095E-03 2.902E-05 1.161E-03 :PDN008: 0 -2 -2 -1.00790653E-04 4.924E-06 1.970E-04 :PDN009: -2 0 -2 -8.07323171E-05 2.498E-05 9.993E-04 :PDN010: 0 -1 -3 -3.41738594E-04 1.975E-05 7.899E-04 :PDN011: -1 0 -3 -3.32469866E-04 2.902E-05 1.161E-03 :PDN012: 2 -2 -2 4.97359617E-05 4.661E-06 1.864E-04 :ENE : *WARNING** TOTAL ENERGY IN Ry = -4012.73263169 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 = 0.53617E+00 :EFG001: EFG = -0.01068 *10**21 V / m**2 V20 TOT/SRF= -0.00925 0.00034 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 0.00534 0.00000 0.00000 0.00534 0.00000 0.00000 0.00000 0.00534 0.00000 0.00000 0.00534 0.00000 0.00000 0.00000 -0.01068 0.00000 0.00000 -0.01068 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 0.3505399E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2729210E-03 :DEN : DENSITY INTEGRAL = -1069.52940686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66612 -0.66612 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38707 -0.66612 -0.72095 v5,v5c,v5x -1.38707 -0.66612 -0.72095 :VZERY:v0,v0c,v0x -0.78848 0.00000 -0.78848 v5,v5c,v5x -0.78848 0.00000 -0.78848 :VZERX:v0,v0c,v0x -0.78848 0.00000 -0.78848 v5,v5c,v5x -0.78848 0.00000 -0.78848 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3477 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3477 APW+lo :E1_0001: E( 1)= -3.4066 E(BOTTOM)= -3.452 E(TOP)= -3.361 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3834 E(BOTTOM)= 0.126 E(TOP)= 0.641 0 1 129 APW+lo :E0_0001: E( 0)= 0.3477 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852426 -3.3851949 -3.3851295 -0.0764443 0.3768593 :EIG00006: 0.3770243 0.3773374 0.4717327 0.4717329 2.3015619 :EIG00011: 2.3016419 2.3034327 2.8348784 2.8348837 2.8778770 :EIG00016: 2.9071410 2.9071539 3.3697864 3.3698896 3.3733368 :EIG00021: 4.1810789 5.1562830 5.1562910 5.1576892 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3477 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3477 APW+lo :E1_0001: E( 1)= -3.2278 E(BOTTOM)= -3.277 E(TOP)= -3.179 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.5369 E(BOTTOM)= 0.254 E(TOP)= 0.820 0 1 127 APW+lo :E0_0001: E( 0)= 0.3477 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2044569 -3.2044050 -3.2042859 -0.0484941 0.5166759 :EIG00006: 0.5167706 0.5172582 0.6479529 0.6479532 2.3125223 :EIG00011: 2.3125743 2.3142179 2.8630594 2.8630636 2.9457814 :EIG00016: 2.9654623 2.9654821 3.4089539 3.4091103 3.4127718 :EIG00021: 4.2194750 5.2120720 5.2121408 5.2136743 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4355480 -3.4030014 -3.3474205 -3.2243653 -3.1922290 -3.1670017 -0.0764443 -0.0484940 0.3747786 0.3767914 0.3791353 0.4713793 0.4714166 0.5152419 0.5173031 0.5190268 0.6480940 0.6480970 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04761829 -(T*S)/2 = -0.00001190 Chem Pot = 0.54226721 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.215591 -3.192224 1.00000000 :BAN00006: 6 -3.189860 -3.166976 1.00000000 :BAN00007: 7 -0.076813 0.308392 1.00000000 :BAN00008: 8 -0.048865 0.339807 1.00000000 :BAN00009: 9 0.298400 0.384847 1.00000000 :BAN00010: 10 0.306308 0.437550 1.00000000 :BAN00011: 11 0.378797 0.547631 0.99950507 :BAN00012: 12 0.412103 0.550079 0.99838313 :BAN00013: 13 0.459690 0.568652 0.94713710 :BAN00014: 14 0.471119 0.707143 0.80595191 :BAN00015: 15 0.478490 0.709821 0.23496004 :BAN00016: 16 0.518648 0.726088 0.01406275 :BAN00017: 17 0.565958 1.224527 0.00000000 :BAN00018: 18 0.641492 1.231673 0.00000000 :BAN00019: 19 1.059619 1.499995 0.00000000 :BAN00020: 20 1.110987 1.499995 0.00000000 Energy to separate low and high energystates: -0.12681 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5422672054 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6120 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2050 3.1887 4.1963 0.0165 1.0562 2.1323 0.0000 0.8192 1.6325 1.7447 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3970 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2048 0.1810 0.1961 0.3167 4.1960 0.3945 0.0163 0.3915 :VZZ001: EFG INSIDE SPHERE 1 = -1.317952 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.102256 :SUM : SUM OF EIGENVALUES = -8.291949617 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.20 in Band of energy 0.55888 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.19670 in Band of energy 0.55888 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.20 in Band of energy 0.55888 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04761829 -(T*S)/2 = -0.00001190 Chem Pot = 0.54226721 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.215591 -3.192224 1.00000000 :BAN00006: 6 -3.189860 -3.166976 1.00000000 :BAN00007: 7 -0.076813 0.308392 1.00000000 :BAN00008: 8 -0.048865 0.339807 1.00000000 :BAN00009: 9 0.298400 0.384847 1.00000000 :BAN00010: 10 0.306308 0.437550 1.00000000 :BAN00011: 11 0.378797 0.547631 0.99950507 :BAN00012: 12 0.412103 0.550079 0.99838313 :BAN00013: 13 0.459690 0.568652 0.94713710 :BAN00014: 14 0.471119 0.707143 0.80595191 :BAN00015: 15 0.478490 0.709821 0.23496004 :BAN00016: 16 0.518648 0.726088 0.01406275 :BAN00017: 17 0.565958 1.224527 0.00000000 :BAN00018: 18 0.641492 1.231673 0.00000000 :BAN00019: 19 1.059619 1.499995 0.00000000 :BAN00020: 20 1.110987 1.499995 0.00000000 Energy to separate low and high energystates: -0.12681 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5422672054 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3755 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2113 3.2185 1.9306 0.0116 1.0630 2.1555 0.0000 0.5400 0.8220 0.5689 0.0000 0.0000 Q-s-low E-s-low 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 -3.2173 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2112 0.2214 0.2269 0.3857 1.9300 0.4310 0.0116 0.4498 :VZZ001: EFG INSIDE SPHERE 1 = 0.640729 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.897745 :SUM : SUM OF EIGENVALUES = -8.498578812 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.42 in Band of energy 0.28415 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.42501 in Band of energy 0.28426 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.43 in Band of energy 0.28426 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.061510786 Ry :2S 001: 2S -59.049298956 Ry :2PP001: 2P* -50.839334424 Ry :2P 001: 2P -49.925125748 Ry :3S 001: 3S -5.864081842 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.061131847 Ry :2S 001: 2S -58.957465764 Ry :2PP001: 2P* -50.769742230 Ry :2P 001: 2P -49.853690329 Ry :3S 001: 3S -5.678176827 Ry :CINT001 Core Integral Atom 1 Up 5.999396 Dn 5.999336 Total 11.998732 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.222197 0.000000 15215.074738 15222.296935 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.266 0.000 -255.877 -300.143 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.490344 DN = 0.522457 TOT = 1.012802 :NTO001: CHARGE SPHERE 1 UP = 13.611292 DN = 11.374616 TOT = 24.985909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492699 DN = 0.522840 TOT = 1.015540 :OTO001: CHARGE SPHERE 1 UP = 13.613957 DN = 11.370503 TOT = 24.984460 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0204407 DN = 0.0070243 TOT = 0.0274650 :DIS : CHARGE DISTANCE ( 0.020441 for atom 1 spin 1) 0.054930 ****************************************************** * 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 0.51984 RMS 6.288E-02 , 1.191E+01 % :CHARG: CLM CHARGE /ATOM 89.67696 RMS 2.302E+01 , 1.028E+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 2.50E-02 -1.00E+00 1.00E+00 -1.00E+01 1.00E+00 2.50E-02 2.60E-02 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.3873E-03 0.3873E-03 0.1468E-01 0.3873E-03 :INFO : Number of Memory Steps 1 Skipping 0 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.467680E-02 0.000000E+00 3.872748E-04 1.000000E+00 1.014677E+00 0.000000E+00 :TRUST: Step 1.08E-01 Charge 3.50E-02 (e) :DIRM : MEMORY 1/12 RESCALE 28.46 RED 0.85 PRED 1.00 NEXT 0.79 :DIRP : |MSR1|= 1.303E-02 |PRATT|= 8.810E-01 ANGLE= 0.8 DEGREES :DIRQ : |MSR1|= 1.410E-02 |PRATT|= 9.215E-01 ANGLE= 0.5 DEGREES :DIRT : |MSR1|= 1.920E-02 |PRATT|= 1.275E+00 ANGLE= 1.1 DEGREES :MIX : MSR1 REGULARIZATION: 1.00E-04 GREED: 0.0256 Newton 1.00 0.015 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492664 DN = 0.522834 TOT = 1.015497 :CTO001: CHARGE SPHERE 1 UP = 13.613936 DN = 11.370567 TOT = 24.984503 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03017 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24337 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21320 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.10497481E-02 2.822E-05 1.913E-03 :PUP002: 0 -1 -1 2.33802637E-04 4.323E-05 2.934E-03 :PUP003: -1 0 -1 2.99595372E-04 4.284E-05 2.863E-03 :PUP004: 0 0 -2 -5.64361583E-03 -5.973E-06 -3.853E-04 :PUP005: 1 -1 -2 -2.64428848E-03 -1.999E-05 -1.309E-03 :PUP006: -1 -1 -2 -5.24088379E-03 -4.020E-05 -2.664E-03 :PUP007: -1 1 -2 -2.60163856E-03 -2.018E-05 -1.350E-03 :PUP008: 0 -2 -2 -5.58056794E-04 -1.709E-05 -1.130E-03 :PUP009: -2 0 -2 -5.38002019E-04 -1.717E-05 -1.149E-03 :PUP010: 0 -1 -3 3.91653181E-04 -1.847E-05 -1.236E-03 :PUP011: -1 0 -3 4.01225371E-04 -1.850E-05 -1.244E-03 :PUP012: 2 -2 -2 5.89689837E-05 -1.062E-06 -7.214E-05 :PDN001: 0 0 0 1.97920867E-02 1.842E-05 1.271E-03 :PDN002: 0 -1 -1 -2.57413464E-03 2.963E-05 2.035E-03 :PDN003: -1 0 -1 -2.50290017E-03 2.921E-05 1.959E-03 :PDN004: 0 0 -2 -4.94475398E-03 -3.814E-06 -2.481E-04 :PDN005: 1 -1 -2 -1.15361633E-03 -1.048E-05 -6.893E-04 :PDN006: -1 -1 -2 -2.26805349E-03 -2.113E-05 -1.416E-03 :PDN007: -1 1 -2 -1.11362472E-03 -1.066E-05 -7.287E-04 :PDN008: 0 -2 -2 -1.10291457E-04 -9.501E-06 -6.351E-04 :PDN009: -2 0 -2 -9.03285525E-05 -9.596E-06 -6.550E-04 :PDN010: 0 -1 -3 -3.59339273E-04 -1.760E-05 -1.184E-03 :PDN011: -1 0 -3 -3.50113617E-04 -1.764E-05 -1.193E-03 :PDN012: 2 -2 -2 5.00979607E-05 3.620E-07 2.092E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15831012 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 = 0.53650E+00 :EFG001: EFG = -0.02061 *10**21 V / m**2 V20 TOT/SRF= -0.01785 0.00030 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 0.01030 0.00000 0.00000 0.01030 0.00000 0.00000 0.00000 0.01030 0.00000 0.00000 0.01030 0.00000 0.00000 0.00000 -0.02061 0.00000 0.00000 -0.02061 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 0.3500673E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2724686E-03 :DEN : DENSITY INTEGRAL = -1069.53138496 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66683 -0.66683 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.38806 -0.66683 -0.72123 v5,v5c,v5x -1.38806 -0.66683 -0.72123 :VZERY:v0,v0c,v0x -0.78878 0.00000 -0.78878 v5,v5c,v5x -0.78878 0.00000 -0.78878 :VZERX:v0,v0c,v0x -0.78878 0.00000 -0.78878 v5,v5c,v5x -0.78878 0.00000 -0.78878 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3429 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3429 APW+lo :E1_0001: E( 1)= -3.4064 E(BOTTOM)= -3.452 E(TOP)= -3.361 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.3836 E(BOTTOM)= 0.126 E(TOP)= 0.641 0 1 120 APW+lo :E0_0001: E( 0)= 0.3429 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3851389 -3.3850924 -3.3849346 -0.0761376 0.3769828 :EIG00006: 0.3772462 0.3775257 0.4718970 0.4718973 2.3019178 :EIG00011: 2.3019889 2.3037827 2.8352303 2.8352316 2.8782956 :EIG00016: 2.9075411 2.9075440 3.3700791 3.3701591 3.3736207 :EIG00021: 4.1817036 5.1571893 5.1572038 5.1585931 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3429 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3429 APW+lo :E1_0001: E( 1)= -3.2276 E(BOTTOM)= -3.277 E(TOP)= -3.179 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.5371 E(BOTTOM)= 0.254 E(TOP)= 0.820 0 1 125 APW+lo :E0_0001: E( 0)= 0.3429 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2043758 -3.2043247 -3.2040720 -0.0481894 0.5168510 :EIG00006: 0.5169460 0.5174345 0.6481150 0.6481156 2.3128698 :EIG00011: 2.3129143 2.3145694 2.8633768 2.8633861 2.9461948 :EIG00016: 2.9658630 2.9659170 3.4092136 3.4093846 3.4130565 :EIG00021: 4.2200781 5.2129574 5.2130423 5.2145756 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4354080 -3.4028866 -3.3472753 -3.2242281 -3.1921306 -3.1668603 -0.0761375 -0.0481893 0.3749725 0.3769332 0.3793330 0.4715440 0.4715807 0.5154186 0.5174777 0.5192021 0.6482572 0.6482583 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04762169 -(T*S)/2 = -0.00001191 Chem Pot = 0.54243831 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.215489 -3.192126 1.00000000 :BAN00006: 6 -3.189715 -3.166835 1.00000000 :BAN00007: 7 -0.076506 0.308606 1.00000000 :BAN00008: 8 -0.048560 0.340064 1.00000000 :BAN00009: 9 0.298642 0.385032 1.00000000 :BAN00010: 10 0.306568 0.437757 1.00000000 :BAN00011: 11 0.379000 0.547798 0.99950797 :BAN00012: 12 0.412313 0.550191 0.99838252 :BAN00013: 13 0.459877 0.568865 0.94714899 :BAN00014: 14 0.471284 0.707289 0.80592421 :BAN00015: 15 0.478653 0.709967 0.23497709 :BAN00016: 16 0.518822 0.726231 0.01405922 :BAN00017: 17 0.566140 1.224834 0.00000000 :BAN00018: 18 0.641663 1.231973 0.00000000 :BAN00019: 19 1.059855 1.499926 0.00000000 :BAN00020: 20 1.111224 1.499998 0.00000000 Energy to separate low and high energystates: -0.12651 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5424383105 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6119 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2050 3.1886 4.1967 0.0165 1.0562 2.1321 0.0000 0.8193 1.6327 1.7447 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3968 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2048 0.1813 0.1961 0.3169 4.1964 0.3947 0.0163 0.3917 :VZZ001: EFG INSIDE SPHERE 1 = -1.319209 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.102356 :SUM : SUM OF EIGENVALUES = -8.290487835 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.20 in Band of energy 0.55898 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.19547 in Band of energy 0.55898 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.20 in Band of energy 0.55898 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04762169 -(T*S)/2 = -0.00001191 Chem Pot = 0.54243831 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.215489 -3.192126 1.00000000 :BAN00006: 6 -3.189715 -3.166835 1.00000000 :BAN00007: 7 -0.076506 0.308606 1.00000000 :BAN00008: 8 -0.048560 0.340064 1.00000000 :BAN00009: 9 0.298642 0.385032 1.00000000 :BAN00010: 10 0.306568 0.437757 1.00000000 :BAN00011: 11 0.379000 0.547798 0.99950797 :BAN00012: 12 0.412313 0.550191 0.99838252 :BAN00013: 13 0.459877 0.568865 0.94714899 :BAN00014: 14 0.471284 0.707289 0.80592421 :BAN00015: 15 0.478653 0.709967 0.23497709 :BAN00016: 16 0.518822 0.726231 0.01405922 :BAN00017: 17 0.566140 1.224834 0.00000000 :BAN00018: 18 0.641663 1.231973 0.00000000 :BAN00019: 19 1.059855 1.499926 0.00000000 :BAN00020: 20 1.111224 1.499998 0.00000000 Energy to separate low and high energystates: -0.12651 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5424383105 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3755 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2112 3.2184 1.9306 0.0116 1.0630 2.1554 0.0000 0.5399 0.8219 0.5690 0.0000 0.0000 Q-s-low E-s-low 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 -3.2172 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2112 0.2217 0.2268 0.3860 1.9302 0.4312 0.0116 0.4500 :VZZ001: EFG INSIDE SPHERE 1 = 0.637067 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.897641 :SUM : SUM OF EIGENVALUES = -8.497609391 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.42 in Band of energy 0.32482 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.42465 in Band of energy 0.28452 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.42 in Band of energy 0.28452 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.061606912 Ry :2S 001: 2S -59.049353201 Ry :2PP001: 2P* -50.839397227 Ry :2P 001: 2P -49.925187763 Ry :3S 001: 3S -5.863957106 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.061228111 Ry :2S 001: 2S -58.957526705 Ry :2PP001: 2P* -50.769810211 Ry :2P 001: 2P -49.853757648 Ry :3S 001: 3S -5.678061512 Ry :CINT001 Core Integral Atom 1 Up 5.999396 Dn 5.999336 Total 11.998732 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.221712 0.000000 15215.078713 15222.300425 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.280 0.000 -255.876 -300.156 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.490225 DN = 0.522333 TOT = 1.012558 :NTO001: CHARGE SPHERE 1 UP = 13.611514 DN = 11.374638 TOT = 24.986152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492664 DN = 0.522834 TOT = 1.015497 :OTO001: CHARGE SPHERE 1 UP = 13.613936 DN = 11.370567 TOT = 24.984503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0194787 DN = 0.0065888 TOT = 0.0260675 :DIS : CHARGE DISTANCE ( 0.019479 for atom 1 spin 1) 0.052135 ****************************************************** * 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 0.52045 RMS 6.190E-02 , 1.171E+01 % :CHARG: CLM CHARGE /ATOM 89.67679 RMS 2.266E+01 , 1.011E+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 2.50E-02 8.48E-01 1.00E+00 1.08E-01 1.00E+00 2.50E-02 2.60E-02 1.00E+00 3 2.56E-02 -1.00E+00 7.86E-01 -1.00E+01 1.00E+00 1.51E-02 1.92E-02 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.6781E+00 0.5043E+00 0.9840E+00 0.7501E+00 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : SLambda= 0.2500000 Max 1.0000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 1.526217E-02 0.000000E+00 9.192813E-01 1.633914E+00 4.095127E-01 0.000000E+00 2 9.472812E-01 0.000000E+00 3.856556E-04 3.660855E-01 1.831123E+00 0.000000E+00 :INFO : Singular value 1.837E+00 Weight 1.000E+00 Projection -9.287E-01 :INFO : Singular value 4.081E-01 Weight 1.000E+00 Projection -8.810E-01 :RANK : ACTIVE 2.00/2 = 100.00 % :DLIM : Beta Active 8.000E-01 :TRUST: Step 8.44E-02 Charge 3.50E-02 (e) :DTRUS: Lambda 4.875E+00 Increment 7.276E-12 Iterations 120 DMIX 0.0077 :INFOA: Angle SubSpace to MSR1 5.89 :DIRM : MEMORY 2/12 RESCALE 28.89 RED 0.98 PRED 0.79 NEXT 0.70 BETA 0.80 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 7.959E-02 |PRATT|= 8.804E-01 ANGLE= 2.8 DEGREES :DIRQ : |MSR1|= 7.100E-02 |PRATT|= 9.070E-01 ANGLE= 1.7 DEGREES :DIRT : |MSR1|= 1.067E-01 |PRATT|= 1.264E+00 ANGLE= 4.7 DEGREES :MIX : MSD1 REGULARIZATION: 1.63E-04 GREED: 0.0375 LMStep 0.11 0.084 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492690 DN = 0.523059 TOT = 1.015750 :CTO001: CHARGE SPHERE 1 UP = 13.613365 DN = 11.370885 TOT = 24.984250 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03037 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24248 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.21211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.12204070E-02 1.707E-04 1.881E-03 :PUP002: 0 -1 -1 5.00564804E-04 2.668E-04 2.892E-03 :PUP003: -1 0 -1 5.44492658E-04 2.449E-04 2.822E-03 :PUP004: 0 0 -2 -5.67118991E-03 -2.757E-05 -3.787E-04 :PUP005: 1 -1 -2 -2.74592260E-03 -1.016E-04 -1.288E-03 :PUP006: -1 -1 -2 -5.45994771E-03 -2.191E-04 -2.624E-03 :PUP007: -1 1 -2 -2.71714837E-03 -1.155E-04 -1.330E-03 :PUP008: 0 -2 -2 -6.50205447E-04 -9.215E-05 -1.113E-03 :PUP009: -2 0 -2 -6.36415319E-04 -9.841E-05 -1.132E-03 :PUP010: 0 -1 -3 2.85586609E-04 -1.061E-04 -1.218E-03 :PUP011: -1 0 -3 2.92309402E-04 -1.089E-04 -1.226E-03 :PUP012: 2 -2 -2 5.24913362E-05 -6.478E-06 -7.091E-05 :PDN001: 0 0 0 1.99130348E-02 1.209E-04 1.249E-03 :PDN002: 0 -1 -1 -2.38045975E-03 1.937E-04 2.007E-03 :PDN003: -1 0 -1 -2.33237766E-03 1.705E-04 1.932E-03 :PDN004: 0 0 -2 -4.96297270E-03 -1.822E-05 -2.433E-04 :PDN005: 1 -1 -2 -1.20875366E-03 -5.514E-05 -6.795E-04 :PDN006: -1 -1 -2 -2.39007217E-03 -1.220E-04 -1.395E-03 :PDN007: -1 1 -2 -1.18169565E-03 -6.807E-05 -7.186E-04 :PDN008: 0 -2 -2 -1.64394437E-04 -5.410E-05 -6.255E-04 :PDN009: -2 0 -2 -1.51240722E-04 -6.091E-05 -6.459E-04 :PDN010: 0 -1 -3 -4.62661262E-04 -1.033E-04 -1.166E-03 :PDN011: -1 0 -3 -4.56709599E-04 -1.066E-04 -1.175E-03 :PDN012: 2 -2 -2 5.06677998E-05 5.698E-07 2.047E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15831399 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 = 0.53866E+00 :EFG001: EFG = -0.07493 *10**21 V / m**2 V20 TOT/SRF= -0.06489 -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 0.03747 0.00000 0.00000 0.03747 0.00000 0.00000 0.00000 0.03747 0.00000 0.00000 0.03747 0.00000 0.00000 0.00000 -0.07493 0.00000 0.00000 -0.07493 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 0.3478525E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2704197E-03 :DEN : DENSITY INTEGRAL = -1069.52168267 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.67126 -0.67126 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.39426 -0.67126 -0.72300 v5,v5c,v5x -1.39426 -0.67126 -0.72300 :VZERY:v0,v0c,v0x -0.79063 0.00000 -0.79063 v5,v5c,v5x -0.79063 0.00000 -0.79063 :VZERX:v0,v0c,v0x -0.79063 0.00000 -0.79063 v5,v5c,v5x -0.79063 0.00000 -0.79063 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3425 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3425 APW+lo :E1_0001: E( 1)= -3.4063 E(BOTTOM)= -3.452 E(TOP)= -3.361 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3840 E(BOTTOM)= 0.127 E(TOP)= 0.641 0 1 130 APW+lo :E0_0001: E( 0)= 0.3425 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3852370 -3.3851914 -3.3845315 -0.0743202 0.3772051 :EIG00006: 0.3775801 0.3784859 0.4722660 0.4722666 2.3039556 :EIG00011: 2.3039597 2.3057764 2.8370018 2.8370257 2.8798108 :EIG00016: 2.9091658 2.9092241 3.3716113 3.3716929 3.3751609 :EIG00021: 4.1835941 5.1590824 5.1592046 5.1604964 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3425 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3425 APW+lo :E1_0001: E( 1)= -3.2276 E(BOTTOM)= -3.277 E(TOP)= -3.179 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.5375 E(BOTTOM)= 0.255 E(TOP)= 0.820 0 1 133 APW+lo :E0_0001: E( 0)= 0.3425 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2046121 -3.2045618 -3.2035973 -0.0463955 0.5173567 :EIG00006: 0.5174211 0.5179180 0.6484786 0.6484806 2.3147536 :EIG00011: 2.3149440 2.3165657 2.8651235 2.8651608 2.9476617 :EIG00016: 2.9673517 2.9675902 3.4105930 3.4108217 3.4145446 :EIG00021: 4.2219263 5.2148235 5.2149769 5.2164985 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4353106 -3.4029247 -3.3471422 -3.2241650 -3.1922705 -3.1667683 -0.0743202 -0.0463954 0.3755046 0.3772502 0.3799990 0.4719156 0.4719491 0.5159179 0.5179516 0.5196921 0.6486175 0.6486274 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04770518 -(T*S)/2 = -0.00001193 Chem Pot = 0.54288505 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.215593 -3.192265 1.00000000 :BAN00006: 6 -3.189593 -3.166743 1.00000000 :BAN00007: 7 -0.074689 0.309383 1.00000000 :BAN00008: 8 -0.046766 0.341192 1.00000000 :BAN00009: 9 0.299565 0.385558 1.00000000 :BAN00010: 10 0.307603 0.438535 1.00000000 :BAN00011: 11 0.379603 0.548066 0.99953499 :BAN00012: 12 0.413200 0.550236 0.99840500 :BAN00013: 13 0.460443 0.569423 0.94731216 :BAN00014: 14 0.471672 0.707497 0.80570619 :BAN00015: 15 0.479114 0.710161 0.23501426 :BAN00016: 16 0.519310 0.726395 0.01402741 :BAN00017: 17 0.566658 1.226584 0.00000000 :BAN00018: 18 0.642088 1.233663 0.00000000 :BAN00019: 19 1.060830 1.499962 0.00000000 :BAN00020: 20 1.112275 1.499940 0.00000000 Energy to separate low and high energystates: -0.12469 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5428850472 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6144 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2047 3.1877 4.2000 0.0165 1.0561 2.1316 0.0000 0.8202 1.6342 1.7457 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3968 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1826 0.1951 0.3178 4.1996 0.3953 0.0161 0.3923 :VZZ001: EFG INSIDE SPHERE 1 = -1.320957 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103397 :SUM : SUM OF EIGENVALUES = -8.286173514 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.21 in Band of energy 0.55944 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.21085 in Band of energy 0.55944 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.21 in Band of energy 0.55944 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04770518 -(T*S)/2 = -0.00001193 Chem Pot = 0.54288505 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.215593 -3.192265 1.00000000 :BAN00006: 6 -3.189593 -3.166743 1.00000000 :BAN00007: 7 -0.074689 0.309383 1.00000000 :BAN00008: 8 -0.046766 0.341192 1.00000000 :BAN00009: 9 0.299565 0.385558 1.00000000 :BAN00010: 10 0.307603 0.438535 1.00000000 :BAN00011: 11 0.379603 0.548066 0.99953499 :BAN00012: 12 0.413200 0.550236 0.99840500 :BAN00013: 13 0.460443 0.569423 0.94731216 :BAN00014: 14 0.471672 0.707497 0.80570619 :BAN00015: 15 0.479114 0.710161 0.23501426 :BAN00016: 16 0.519310 0.726395 0.01402741 :BAN00017: 17 0.566658 1.226584 0.00000000 :BAN00018: 18 0.642088 1.233663 0.00000000 :BAN00019: 19 1.060830 1.499962 0.00000000 :BAN00020: 20 1.112275 1.499940 0.00000000 Energy to separate low and high energystates: -0.12469 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5428850472 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3755 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2112 3.2172 1.9322 0.0116 1.0628 2.1547 0.0000 0.5399 0.8225 0.5697 0.0000 0.0000 Q-s-low E-s-low 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 -3.2172 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2232 0.2255 0.3869 1.9316 0.4319 0.0116 0.4507 :VZZ001: EFG INSIDE SPHERE 1 = 0.616106 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896607 :SUM : SUM OF EIGENVALUES = -8.495310291 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.42 in Band of energy 0.32580 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41920 in Band of energy 0.28580 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.42 in Band of energy 0.28580 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.063377711 Ry :2S 001: 2S -59.050875858 Ry :2PP001: 2P* -50.840978022 Ry :2P 001: 2P -49.926763093 Ry :3S 001: 3S -5.863977191 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.063000255 Ry :2S 001: 2S -58.959099841 Ry :2PP001: 2P* -50.771430190 Ry :2P 001: 2P -49.855373106 Ry :3S 001: 3S -5.678156014 Ry :CINT001 Core Integral Atom 1 Up 5.999397 Dn 5.999336 Total 11.998733 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.212810 0.000000 15215.112305 15222.325116 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.723 0.000 -255.857 -300.579 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.489043 DN = 0.521095 TOT = 1.010138 :NTO001: CHARGE SPHERE 1 UP = 13.613734 DN = 11.374839 TOT = 24.988573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492690 DN = 0.523059 TOT = 1.015750 :OTO001: CHARGE SPHERE 1 UP = 13.613365 DN = 11.370885 TOT = 24.984250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0105657 DN = 0.0028720 TOT = 0.0134377 :DIS : CHARGE DISTANCE ( 0.010566 for atom 1 spin 1) 0.026875 ****************************************************** * 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 0.52422 RMS 5.586E-02 , 1.049E+01 % :CHARG: CLM CHARGE /ATOM 89.67538 RMS 2.085E+01 , 9.306E-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 2.50E-02 8.48E-01 1.00E+00 1.08E-01 1.00E+00 2.50E-02 2.60E-02 1.00E+00 3 2.56E-02 9.84E-01 7.86E-01 8.44E-02 2.50E-01 1.51E-02 1.92E-02 1.00E+00 4 3.75E-02 -1.00E+00 6.98E-01 -1.00E+01 1.00E+00 8.44E-02 1.07E-01 8.00E-01 :NORMS: 1/Froebius, Min, Max, Used 0.7605E+00 0.3715E+00 0.9686E+00 0.8155E+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 1.790693E+00 0.000000E+00 1.734458E+00 2.608309E+00 3.028789E+00 0.000000E+00 2 1.540801E-02 0.000000E+00 5.460110E-04 3.916318E-01 4.226773E-01 0.000000E+00 3 -6.221297E-06 0.000000E+00 5.776055E-07 5.910845E-05 5.714358E-05 0.000000E+00 :INFO : Singular value 3.038E+00 Weight 1.000E+00 Projection -6.762E-01 :INFO : Singular value 4.214E-01 Weight 1.000E+00 Projection 6.769E-01 :INFO : Singular value 5.714E-05 Weight 4.580E-02 Projection 1.191E+00 :RANK : ACTIVE 2.05/3 = 68.19 % :DLIM : Beta Active 7.200E-01 :TRUST: Step 2.21E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 1.117E+00 Increment 7.276E-12 Iterations 107 DMIX 0.0178 :INFOA: Angle SubSpace to MSR1 0.30 :DIRM : MEMORY 3/12 RESCALE 29.16 RED 0.91 PRED 0.70 NEXT 0.56 BETA 0.72 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 1.890E-01 |PRATT|= 8.017E-01 ANGLE= 2.8 DEGREES :DIRQ : |MSR1|= 1.715E-01 |PRATT|= 8.346E-01 ANGLE= 1.8 DEGREES :DIRT : |MSR1|= 2.552E-01 |PRATT|= 1.157E+00 ANGLE= 4.6 DEGREES :MIX : MSD1 REGULARIZATION: 2.61E-04 GREED: 0.0359 LMStep 0.29 0.221 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.492496 DN = 0.523321 TOT = 1.015817 :CTO001: CHARGE SPHERE 1 UP = 13.612495 DN = 11.371689 TOT = 24.984183 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03082 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.24081 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.16179746E-02 3.976E-04 1.672E-03 :PUP002: 0 -1 -1 1.13282811E-03 6.323E-04 2.642E-03 :PUP003: -1 0 -1 1.13061535E-03 5.861E-04 2.596E-03 :PUP004: 0 0 -2 -5.73763310E-03 -6.644E-05 -3.445E-04 :PUP005: 1 -1 -2 -2.99116023E-03 -2.452E-04 -1.184E-03 :PUP006: -1 -1 -2 -5.98436760E-03 -5.244E-04 -2.404E-03 :PUP007: -1 1 -2 -2.99186933E-03 -2.747E-04 -1.213E-03 :PUP008: 0 -2 -2 -8.71444264E-04 -2.212E-04 -1.023E-03 :PUP009: -2 0 -2 -8.70661004E-04 -2.342E-04 -1.033E-03 :PUP010: 0 -1 -3 3.25215390E-05 -2.531E-04 -1.116E-03 :PUP011: -1 0 -3 3.34830613E-05 -2.588E-04 -1.119E-03 :PUP012: 2 -2 -2 3.73331949E-05 -1.516E-05 -6.342E-05 :PDN001: 0 0 0 2.01904764E-02 2.774E-04 1.091E-03 :PDN002: 0 -1 -1 -1.92354285E-03 4.569E-04 1.829E-03 :PDN003: -1 0 -1 -1.92368709E-03 4.087E-04 1.784E-03 :PDN004: 0 0 -2 -5.00609595E-03 -4.312E-05 -2.170E-04 :PDN005: 1 -1 -2 -1.34192284E-03 -1.332E-04 -6.280E-04 :PDN006: -1 -1 -2 -2.68006998E-03 -2.900E-04 -1.271E-03 :PDN007: -1 1 -2 -1.34222637E-03 -1.605E-04 -6.536E-04 :PDN008: 0 -2 -2 -2.93247251E-04 -1.289E-04 -5.710E-04 :PDN009: -2 0 -2 -2.94961982E-04 -1.437E-04 -5.876E-04 :PDN010: 0 -1 -3 -7.07527494E-04 -2.449E-04 -1.060E-03 :PDN011: -1 0 -3 -7.08907572E-04 -2.522E-04 -1.069E-03 :PDN012: 2 -2 -2 5.23734366E-05 1.706E-06 1.936E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15833395 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 = 0.54357E+00 :EFG001: EFG = -0.20808 *10**21 V / m**2 V20 TOT/SRF= -0.18021 -0.00074 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 0.10404 0.00000 0.00000 0.10404 0.00000 0.00000 0.00000 0.10404 0.00000 0.00000 0.10404 0.00000 0.00000 0.00000 -0.20808 0.00000 0.00000 -0.20808 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 0.3457093E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2696716E-03 :DEN : DENSITY INTEGRAL = -1069.53663606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.68151 -0.68151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.40851 -0.68151 -0.72700 v5,v5c,v5x -1.40851 -0.68151 -0.72700 :VZERY:v0,v0c,v0x -0.79483 0.00000 -0.79483 v5,v5c,v5x -0.79483 0.00000 -0.79483 :VZERX:v0,v0c,v0x -0.79483 0.00000 -0.79483 v5,v5c,v5x -0.79483 0.00000 -0.79483 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3428 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3428 APW+lo :E1_0001: E( 1)= -3.4050 E(BOTTOM)= -3.450 E(TOP)= -3.360 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.3860 E(BOTTOM)= 0.129 E(TOP)= 0.643 0 1 125 APW+lo :E0_0001: E( 0)= 0.3428 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3842957 -3.3842505 -3.3823799 -0.0699859 0.3786084 :EIG00006: 0.3790080 0.3819170 0.4741236 0.4741249 2.3085391 :EIG00011: 2.3087068 2.3104206 2.8412523 2.8413368 2.8835989 :EIG00016: 2.9131473 2.9133503 3.3752652 3.3757239 3.3790278 :EIG00021: 4.1880879 5.1635409 5.1639117 5.1649939 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3428 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3428 APW+lo :E1_0001: E( 1)= -3.2263 E(BOTTOM)= -3.275 E(TOP)= -3.177 1 2 166 LOCAL ORBITAL :E2_0001: E( 2)= 0.5395 E(BOTTOM)= 0.257 E(TOP)= 0.822 0 1 132 APW+lo :E0_0001: E( 0)= 0.3428 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2039728 -3.2039229 -3.2012453 -0.0421118 0.5194222 :EIG00006: 0.5194480 0.5199505 0.6503181 0.6503232 2.3190827 :EIG00011: 2.3197154 2.3212336 2.8693090 2.8694140 2.9513404 :EIG00016: 2.9710618 2.9717441 3.4140989 3.4145404 3.4183504 :EIG00021: 4.2263277 5.2192276 5.2195513 5.2210470 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4338947 -3.4018296 -3.3456416 -3.2228240 -3.1914046 -3.1653225 -0.0699859 -0.0421117 0.3773487 0.3788531 0.3828118 0.4737787 0.4738046 0.5179871 0.5199611 0.5217369 0.6504462 0.6504822 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04765964 -(T*S)/2 = -0.00001191 Chem Pot = 0.54486106 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.214655 -3.191400 1.00000000 :BAN00006: 6 -3.188090 -3.165298 1.00000000 :BAN00007: 7 -0.070354 0.311641 1.00000000 :BAN00008: 8 -0.042482 0.343496 1.00000000 :BAN00009: 9 0.302207 0.387463 1.00000000 :BAN00010: 10 0.310868 0.440995 1.00000000 :BAN00011: 11 0.381838 0.549442 0.99960141 :BAN00012: 12 0.415992 0.551340 0.99843082 :BAN00013: 13 0.462671 0.571884 0.94757081 :BAN00014: 14 0.473665 0.709063 0.80527465 :BAN00015: 15 0.481105 0.711701 0.23513865 :BAN00016: 16 0.521351 0.728092 0.01398366 :BAN00017: 17 0.568731 1.230815 0.00000000 :BAN00018: 18 0.644129 1.237766 0.00000000 :BAN00019: 19 1.063683 1.499984 0.00000000 :BAN00020: 20 1.115366 1.499980 0.00000000 Energy to separate low and high energystates: -0.12035 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5448610617 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6181 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2040 3.1864 4.2055 0.0164 1.0558 2.1307 0.0000 0.8215 1.6365 1.7473 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3954 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2039 0.1862 0.1937 0.3205 4.2051 0.3976 0.0161 0.3946 :VZZ001: EFG INSIDE SPHERE 1 = -1.328460 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105138 :SUM : SUM OF EIGENVALUES = -8.268881442 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.24 in Band of energy 0.56139 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.23876 in Band of energy 0.56146 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.24 in Band of energy 0.56146 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04765964 -(T*S)/2 = -0.00001191 Chem Pot = 0.54486106 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.214655 -3.191400 1.00000000 :BAN00006: 6 -3.188090 -3.165298 1.00000000 :BAN00007: 7 -0.070354 0.311641 1.00000000 :BAN00008: 8 -0.042482 0.343496 1.00000000 :BAN00009: 9 0.302207 0.387463 1.00000000 :BAN00010: 10 0.310868 0.440995 1.00000000 :BAN00011: 11 0.381838 0.549442 0.99960141 :BAN00012: 12 0.415992 0.551340 0.99843082 :BAN00013: 13 0.462671 0.571884 0.94757081 :BAN00014: 14 0.473665 0.709063 0.80527465 :BAN00015: 15 0.481105 0.711701 0.23513865 :BAN00016: 16 0.521351 0.728092 0.01398366 :BAN00017: 17 0.568731 1.230815 0.00000000 :BAN00018: 18 0.644129 1.237766 0.00000000 :BAN00019: 19 1.063683 1.499984 0.00000000 :BAN00020: 20 1.115366 1.499980 0.00000000 Energy to separate low and high energystates: -0.12035 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5448610617 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3760 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2108 3.2162 1.9342 0.0116 1.0626 2.1537 0.0000 0.5401 0.8227 0.5717 0.0000 0.0000 Q-s-low E-s-low 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 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2268 0.2246 0.3897 1.9339 0.4345 0.0116 0.4532 :VZZ001: EFG INSIDE SPHERE 1 = 0.570498 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894862 :SUM : SUM OF EIGENVALUES = -8.484260684 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.41 in Band of energy 0.28925 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41120 in Band of energy 0.28929 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.28929 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.065187988 Ry :2S 001: 2S -59.052275986 Ry :2PP001: 2P* -50.842476783 Ry :2P 001: 2P -49.928252571 Ry :3S 001: 3S -5.862785211 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.064813108 Ry :2S 001: 2S -58.960597382 Ry :2PP001: 2P* -50.773004493 Ry :2P 001: 2P -49.856939951 Ry :3S 001: 3S -5.677110200 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999338 Total 11.998736 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.197269 0.000000 15215.169910 15222.367178 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -45.446 0.000 -255.815 -301.261 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.487002 DN = 0.518979 TOT = 1.005981 :NTO001: CHARGE SPHERE 1 UP = 13.617517 DN = 11.375217 TOT = 24.992734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.492496 DN = 0.523321 TOT = 1.015817 :OTO001: CHARGE SPHERE 1 UP = 13.612495 DN = 11.371689 TOT = 24.984183 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0054789 DN = 0.0053973 TOT = 0.0108762 :DIS : CHARGE DISTANCE ( 0.005479 for atom 1 spin 1) 0.021752 ****************************************************** * 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 0.53309 RMS 4.199E-02 , 7.754E+00 % :CHARG: CLM CHARGE /ATOM 89.67321 RMS 1.649E+01 , 7.359E-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 2.50E-02 8.48E-01 1.00E+00 1.08E-01 1.00E+00 2.50E-02 2.60E-02 1.00E+00 3 2.56E-02 9.84E-01 7.86E-01 8.44E-02 2.50E-01 1.51E-02 1.92E-02 1.00E+00 4 3.75E-02 9.11E-01 6.98E-01 2.21E-01 2.50E-01 8.44E-02 1.07E-01 8.00E-01 5 3.59E-02 -1.00E+00 5.64E-01 -1.00E+01 1.00E+00 2.21E-01 2.55E-01 7.20E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8256E+00 0.4083E+00 0.9746E+00 0.8898E+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 2.682153E+00 0.000000E+00 2.725661E+00 3.442249E+00 4.085540E+00 0.000000E+00 2 1.895668E-02 0.000000E+00 5.203474E-04 5.575996E-01 5.895861E-01 0.000000E+00 3 3.169178E-05 0.000000E+00 6.986803E-06 1.516444E-04 1.589562E-04 0.000000E+00 4 8.689027E-09 0.000000E+00 1.870617E-09 4.714967E-08 5.207870E-08 0.000000E+00 :INFO : Singular value 4.099E+00 Weight 1.000E+00 Projection -4.629E-01 :INFO : Singular value 5.877E-01 Weight 1.000E+00 Projection 3.911E-01 :INFO : Singular value 1.590E-04 Weight 1.758E-01 Projection -2.170E+00 :INFO : Singular value 5.207E-08 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 2.18/4 = 54.39 % :DLIM : Beta Active 6.480E-01 :TRUST: Step 3.08E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 4.461E-01 Increment 7.276E-12 Iterations 104 DMIX 0.0249 :INFOA: Angle SubSpace to MSR1 0.73 :DIRM : MEMORY 4/12 RESCALE 29.61 RED 0.77 PRED 0.56 NEXT 0.46 BETA 0.65 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 2.072E-01 |PRATT|= 6.120E-01 ANGLE= 4.6 DEGREES :DIRQ : |MSR1|= 1.838E-01 |PRATT|= 6.599E-01 ANGLE= 3.0 DEGREES :DIRT : |MSR1|= 2.770E-01 |PRATT|= 9.000E-01 ANGLE= 6.8 DEGREES :MIX : MSD1 REGULARIZATION: 3.44E-04 GREED: 0.0364 LMStep 0.44 0.308 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.491934 DN = 0.523244 TOT = 1.015179 :CTO001: CHARGE SPHERE 1 UP = 13.612197 DN = 11.372625 TOT = 24.984821 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03131 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23957 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.20393865E-02 4.214E-04 1.210E-03 :PUP002: 0 -1 -1 1.82976547E-03 6.969E-04 2.039E-03 :PUP003: -1 0 -1 1.77416659E-03 6.436E-04 2.043E-03 :PUP004: 0 0 -2 -5.80624089E-03 -6.861E-05 -2.667E-04 :PUP005: 1 -1 -2 -3.25431474E-03 -2.632E-04 -9.350E-04 :PUP006: -1 -1 -2 -6.55187000E-03 -5.675E-04 -1.878E-03 :PUP007: -1 1 -2 -3.28991217E-03 -2.980E-04 -9.345E-04 :PUP008: 0 -2 -2 -1.11140427E-03 -2.400E-04 -8.051E-04 :PUP009: -2 0 -2 -1.12523226E-03 -2.546E-04 -7.978E-04 :PUP010: 0 -1 -3 -2.44114949E-04 -2.766E-04 -8.707E-04 :PUP011: -1 0 -3 -2.49224312E-04 -2.827E-04 -8.637E-04 :PUP012: 2 -2 -2 2.11540573E-05 -1.618E-05 -4.602E-05 :PDN001: 0 0 0 2.04827688E-02 2.923E-04 7.494E-04 :PDN002: 0 -1 -1 -1.41650567E-03 5.070E-04 1.398E-03 :PDN003: -1 0 -1 -1.47075734E-03 4.529E-04 1.418E-03 :PDN004: 0 0 -2 -5.04940648E-03 -4.331E-05 -1.587E-04 :PDN005: 1 -1 -2 -1.48705981E-03 -1.451E-04 -5.032E-04 :PDN006: -1 -1 -2 -2.99484180E-03 -3.148E-04 -9.757E-04 :PDN007: -1 1 -2 -1.51939278E-03 -1.772E-04 -5.000E-04 :PDN008: 0 -2 -2 -4.33087452E-04 -1.398E-04 -4.407E-04 :PDN009: -2 0 -2 -4.53467940E-04 -1.585E-04 -4.498E-04 :PDN010: 0 -1 -3 -9.73270029E-04 -2.657E-04 -8.090E-04 :PDN011: -1 0 -3 -9.84345182E-04 -2.754E-04 -8.175E-04 :PDN012: 2 -2 -2 5.37148877E-05 1.341E-06 1.646E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15841438 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 = 0.54858E+00 :EFG001: EFG = -0.36068 *10**21 V / m**2 V20 TOT/SRF= -0.31236 -0.00152 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 0.18034 0.00000 0.00000 0.18034 0.00000 0.00000 0.00000 0.18034 0.00000 0.00000 0.18034 0.00000 0.00000 0.00000 -0.36068 0.00000 0.00000 -0.36068 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 0.3484314E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2753526E-03 :DEN : DENSITY INTEGRAL = -1069.61497954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.69232 -0.69232 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42342 -0.69232 -0.73110 v5,v5c,v5x -1.42342 -0.69232 -0.73110 :VZERY:v0,v0c,v0x -0.79916 0.00000 -0.79916 v5,v5c,v5x -0.79916 0.00000 -0.79916 :VZERX:v0,v0c,v0x -0.79916 0.00000 -0.79916 v5,v5c,v5x -0.79916 0.00000 -0.79916 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3446 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3446 APW+lo :E1_0001: E( 1)= -3.4016 E(BOTTOM)= -3.447 E(TOP)= -3.356 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.3897 E(BOTTOM)= 0.133 E(TOP)= 0.646 0 1 129 APW+lo :E0_0001: E( 0)= 0.3446 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3813834 -3.3813384 -3.3781410 -0.0652118 0.3815636 :EIG00006: 0.3819778 0.3870816 0.4777211 0.4777230 2.3134075 :EIG00011: 2.3137555 2.3153626 2.8459919 2.8461446 2.8880659 :EIG00016: 2.9177242 2.9180878 3.3795856 3.3804627 3.3835960 :EIG00021: 4.1930493 5.1684304 5.1690423 5.1699595 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3446 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3446 APW+lo :E1_0001: E( 1)= -3.2231 E(BOTTOM)= -3.272 E(TOP)= -3.174 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.5431 E(BOTTOM)= 0.261 E(TOP)= 0.825 0 1 126 APW+lo :E0_0001: E( 0)= 0.3446 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.2013431 -3.2012934 -3.1967587 -0.0373916 0.5230197 :EIG00006: 0.5231330 0.5235746 0.6538833 0.6538918 2.3236663 :EIG00011: 2.3247880 2.3262122 2.8739544 2.8741326 2.9556927 :EIG00016: 2.9754148 2.9765797 3.4183601 3.4190412 3.4229396 :EIG00021: 4.2311930 5.2240740 5.2245756 5.2260474 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4304583 -3.3987373 -3.3421147 -3.2194644 -3.1885400 -3.1617929 -0.0652118 -0.0373916 0.3805206 0.3819523 0.3876287 0.4773805 0.4773989 0.5216576 0.5235582 0.5253761 0.6539994 0.6540634 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04751633 -(T*S)/2 = -0.00001188 Chem Pot = 0.54848989 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.211734 -3.188535 1.00000000 :BAN00006: 6 -3.184530 -3.161769 1.00000000 :BAN00007: 7 -0.065580 0.315652 1.00000000 :BAN00008: 8 -0.037762 0.347020 1.00000000 :BAN00009: 9 0.305370 0.390711 1.00000000 :BAN00010: 10 0.315630 0.444836 1.00000000 :BAN00011: 11 0.386273 0.552354 0.99967151 :BAN00012: 12 0.420077 0.554150 0.99843635 :BAN00013: 13 0.466492 0.576222 0.94765890 :BAN00014: 14 0.477396 0.712487 0.80491026 :BAN00015: 15 0.484600 0.715093 0.23532518 :BAN00016: 16 0.524995 0.731555 0.01399780 :BAN00017: 17 0.572408 1.235573 0.00000000 :BAN00018: 18 0.647957 1.242397 0.00000000 :BAN00019: 19 1.067694 1.499993 0.00000000 :BAN00020: 20 1.119640 1.499910 0.00000000 Energy to separate low and high energystates: -0.11558 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5484898929 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6199 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2037 3.1861 4.2082 0.0163 1.0554 2.1305 0.0000 0.8226 1.6377 1.7479 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3920 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2037 0.1906 0.1932 0.3245 4.2079 0.4013 0.0161 0.3983 :VZZ001: EFG INSIDE SPHERE 1 = -1.343500 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.105868 :SUM : SUM OF EIGENVALUES = -8.238726035 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.26 in Band of energy 0.56507 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.26137 in Band of energy 0.56507 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.26 in Band of energy 0.56507 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04751633 -(T*S)/2 = -0.00001188 Chem Pot = 0.54848989 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.211734 -3.188535 1.00000000 :BAN00006: 6 -3.184530 -3.161769 1.00000000 :BAN00007: 7 -0.065580 0.315652 1.00000000 :BAN00008: 8 -0.037762 0.347020 1.00000000 :BAN00009: 9 0.305370 0.390711 1.00000000 :BAN00010: 10 0.315630 0.444836 1.00000000 :BAN00011: 11 0.386273 0.552354 0.99967151 :BAN00012: 12 0.420077 0.554150 0.99843635 :BAN00013: 13 0.466492 0.576222 0.94765890 :BAN00014: 14 0.477396 0.712487 0.80491026 :BAN00015: 15 0.484600 0.715093 0.23532518 :BAN00016: 16 0.524995 0.731555 0.01399780 :BAN00017: 17 0.572408 1.235573 0.00000000 :BAN00018: 18 0.647957 1.242397 0.00000000 :BAN00019: 19 1.067694 1.499993 0.00000000 :BAN00020: 20 1.119640 1.499910 0.00000000 Energy to separate low and high energystates: -0.11558 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5484898929 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3762 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2105 3.2152 1.9355 0.0116 1.0622 2.1534 0.0000 0.5401 0.8223 0.5732 0.0000 0.0000 Q-s-low E-s-low 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 -3.2127 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2105 0.2312 0.2235 0.3937 1.9351 0.4383 0.0115 0.4571 :VZZ001: EFG INSIDE SPHERE 1 = 0.527710 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.894132 :SUM : SUM OF EIGENVALUES = -8.463252789 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.40 in Band of energy 0.29381 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.41014 in Band of energy 0.29382 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.41 in Band of energy 0.29382 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.063143691 Ry :2S 001: 2S -59.050152445 Ry :2PP001: 2P* -50.840385429 Ry :2P 001: 2P -49.926158082 Ry :3S 001: 3S -5.859503890 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.062770793 Ry :2S 001: 2S -58.958542946 Ry :2PP001: 2P* -50.770966622 Ry :2P 001: 2P -49.854900253 Ry :3S 001: 3S -5.673942370 Ry :CINT001 Core Integral Atom 1 Up 5.999399 Dn 5.999339 Total 11.998737 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.189443 0.000000 15215.194827 15222.384270 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -45.709 0.000 -255.767 -301.476 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.485985 DN = 0.517963 TOT = 1.003948 :NTO001: CHARGE SPHERE 1 UP = 13.619269 DN = 11.375498 TOT = 24.994767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99872 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.491934 DN = 0.523244 TOT = 1.015179 :OTO001: CHARGE SPHERE 1 UP = 13.612197 DN = 11.372625 TOT = 24.984821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0130811 DN = 0.0084636 TOT = 0.0215447 :DIS : CHARGE DISTANCE ( 0.013081 for atom 1 spin 1) 0.043089 ****************************************************** * 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 0.54266 RMS 2.756E-02 , 5.003E+00 % :CHARG: CLM CHARGE /ATOM 89.67284 RMS 1.180E+01 , 5.266E-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 2.50E-02 8.48E-01 1.00E+00 1.08E-01 1.00E+00 2.50E-02 2.60E-02 1.00E+00 3 2.56E-02 9.84E-01 7.86E-01 8.44E-02 2.50E-01 1.51E-02 1.92E-02 1.00E+00 4 3.75E-02 9.11E-01 6.98E-01 2.21E-01 2.50E-01 8.44E-02 1.07E-01 8.00E-01 5 3.59E-02 7.72E-01 5.64E-01 3.08E-01 2.50E-01 2.21E-01 2.55E-01 7.20E-01 6 3.64E-02 -1.00E+00 4.62E-01 -1.00E+01 1.00E+00 3.08E-01 2.77E-01 6.48E-01 :NORMS: 1/Froebius, Min, Max, Used 0.8806E+00 0.4191E+00 0.1043E+01 0.9535E+00 :INFO : Number of Memory Steps 5 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 3.647335E+00 0.000000E+00 3.876531E+00 4.263553E+00 5.152250E+00 0.000000E+00 2 2.259620E-02 0.000000E+00 5.704495E-04 7.343265E-01 7.631208E-01 0.000000E+00 3 5.410285E-04 0.000000E+00 1.388407E-04 2.120044E-03 2.247649E-03 0.000000E+00 4 6.028357E-09 0.000000E+00 3.680762E-09 2.142371E-08 2.494530E-08 0.000000E+00 5 5.717392E-10 0.000000E+00 4.478062E-11 5.695767E-09 5.897951E-09 0.000000E+00 :INFO : Singular value 5.170E+00 Weight 1.000E+00 Projection -2.902E-01 :INFO : Singular value 7.606E-01 Weight 1.000E+00 Projection 2.304E-01 :INFO : Singular value 2.248E-03 Weight 9.653E-01 Projection -1.837E+00 :INFO : Singular value 2.496E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 5.894E-09 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.97/5 = 59.31 % :DLIM : Beta Active 5.832E-01 :TRUST: Step 3.69E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 5.981E-01 Increment 7.276E-12 Iterations 102 DMIX 0.0475 :INFOA: Angle SubSpace to MSR1 2.24 :DIRM : MEMORY 5/12 RESCALE 30.31 RED 0.69 PRED 0.46 NEXT 0.35 BETA 0.58 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 1.761E-01 |PRATT|= 4.115E-01 ANGLE= 6.7 DEGREES :DIRQ : |MSR1|= 1.499E-01 |PRATT|= 4.723E-01 ANGLE= 2.2 DEGREES :DIRT : |MSR1|= 2.312E-01 |PRATT|= 6.264E-01 ANGLE= 9.9 DEGREES :MIX : MSD1 REGULARIZATION: 4.26E-04 GREED: 0.0584 LMStep 0.57 0.369 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.490666 DN = 0.522374 TOT = 1.013040 :CTO001: CHARGE SPHERE 1 UP = 13.613378 DN = 11.373582 TOT = 24.986960 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03171 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23980 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.23711736E-02 3.318E-04 7.583E-04 :PUP002: 0 -1 -1 2.43815907E-03 6.084E-04 1.357E-03 :PUP003: -1 0 -1 2.33280592E-03 5.586E-04 1.420E-03 :PUP004: 0 0 -2 -5.85685099E-03 -5.061E-05 -1.927E-04 :PUP005: 1 -1 -2 -3.46992913E-03 -2.156E-04 -6.693E-04 :PUP006: -1 -1 -2 -7.02732744E-03 -4.755E-04 -1.314E-03 :PUP007: -1 1 -2 -3.54028569E-03 -2.504E-04 -6.349E-04 :PUP008: 0 -2 -2 -1.31379462E-03 -2.024E-04 -5.688E-04 :PUP009: -2 0 -2 -1.33976537E-03 -2.145E-04 -5.417E-04 :PUP010: 0 -1 -3 -4.81527528E-04 -2.374E-04 -5.998E-04 :PUP011: -1 0 -3 -4.90365660E-04 -2.411E-04 -5.815E-04 :PUP012: 2 -2 -2 8.44871273E-06 -1.271E-05 -2.773E-05 :PDN001: 0 0 0 2.07083278E-02 2.256E-04 4.274E-04 :PDN002: 0 -1 -1 -9.68545076E-04 4.480E-04 9.008E-04 :PDN003: -1 0 -1 -1.06796398E-03 4.028E-04 9.912E-04 :PDN004: 0 0 -2 -5.07788829E-03 -2.848E-05 -1.058E-04 :PDN005: 1 -1 -2 -1.61194758E-03 -1.249E-04 -3.663E-04 :PDN006: -1 -1 -2 -3.25838014E-03 -2.635E-04 -6.541E-04 :PDN007: -1 1 -2 -1.67515371E-03 -1.558E-04 -3.296E-04 :PDN008: 0 -2 -2 -5.50273520E-04 -1.172E-04 -2.986E-04 :PDN009: -2 0 -2 -5.92529493E-04 -1.391E-04 -2.970E-04 :PDN010: 0 -1 -3 -1.19579578E-03 -2.225E-04 -5.378E-04 :PDN011: -1 0 -3 -1.21963839E-03 -2.353E-04 -5.439E-04 :PDN012: 2 -2 -2 5.37060658E-05 -8.822E-09 1.400E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15848322 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 = 0.55211E+00 :EFG001: EFG = -0.51529 *10**21 V / m**2 V20 TOT/SRF= -0.44626 -0.00219 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 0.25765 0.00000 0.00000 0.25765 0.00000 0.00000 0.00000 0.25765 0.00000 0.00000 0.25765 0.00000 0.00000 0.00000 -0.51529 0.00000 0.00000 -0.51529 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 0.3546925E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2848413E-03 :DEN : DENSITY INTEGRAL = -1069.81830419 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.70071 -0.70071 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.43494 -0.70071 -0.73423 v5,v5c,v5x -1.43494 -0.70071 -0.73423 :VZERY:v0,v0c,v0x -0.80246 0.00000 -0.80246 v5,v5c,v5x -0.80246 0.00000 -0.80246 :VZERX:v0,v0c,v0x -0.80246 0.00000 -0.80246 v5,v5c,v5x -0.80246 0.00000 -0.80246 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3481 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3481 APW+lo :E1_0001: E( 1)= -3.3946 E(BOTTOM)= -3.440 E(TOP)= -3.349 1 2 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.3961 E(BOTTOM)= 0.139 E(TOP)= 0.653 0 1 124 APW+lo :E0_0001: E( 0)= 0.3481 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3747510 -3.3747060 -3.3703280 -0.0610474 0.3872246 :EIG00006: 0.3876517 0.3945997 0.4842582 0.4842605 2.3172714 :EIG00011: 2.3177743 2.3192958 2.8502692 2.8504823 2.8926412 :EIG00016: 2.9221541 2.9226674 3.3840047 3.3852485 3.3882343 :EIG00021: 4.1974782 5.1727938 5.1735728 5.1744329 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3481 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3481 APW+lo :E1_0001: E( 1)= -3.2161 E(BOTTOM)= -3.265 E(TOP)= -3.167 1 2 169 LOCAL ORBITAL :E2_0001: E( 2)= 0.5494 E(BOTTOM)= 0.267 E(TOP)= 0.832 0 1 132 APW+lo :E0_0001: E( 0)= 0.3481 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1948556 -3.1948059 -3.1886860 -0.0332744 0.5291775 :EIG00006: 0.5294064 0.5297772 0.6603383 0.6603497 2.3272892 :EIG00011: 2.3288206 2.3301744 2.8780851 2.8783222 2.9601778 :EIG00016: 2.9798178 2.9813919 3.4229626 3.4238273 3.4277958 :EIG00021: 4.2355402 5.2284302 5.2290642 5.2305199 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4233365 -3.3919206 -3.3349444 -3.2123832 -3.1818696 -3.1545278 -0.0610473 -0.0332743 0.3862818 0.3876939 0.3949803 0.4839176 0.4839316 0.5279087 0.5297296 0.5315921 0.6604440 0.6605308 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04731762 -(T*S)/2 = -0.00001183 Chem Pot = 0.55484307 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.205079 -3.181864 1.00000000 :BAN00006: 6 -3.177309 -3.154504 1.00000000 :BAN00007: 7 -0.061416 0.320961 1.00000000 :BAN00008: 8 -0.033645 0.352280 1.00000000 :BAN00009: 9 0.310853 0.396536 1.00000000 :BAN00010: 10 0.322336 0.450773 1.00000000 :BAN00011: 11 0.393536 0.558458 0.99969628 :BAN00012: 12 0.425857 0.560218 0.99833513 :BAN00013: 13 0.472845 0.583634 0.94724318 :BAN00014: 14 0.483908 0.719183 0.80491019 :BAN00015: 15 0.490479 0.721747 0.23566837 :BAN00016: 16 0.531227 0.738098 0.01414686 :BAN00017: 17 0.578636 1.239935 0.00000000 :BAN00018: 18 0.654627 1.246681 0.00000000 :BAN00019: 19 1.073091 1.499972 0.00000000 :BAN00020: 20 1.124715 1.499993 0.00000000 Energy to separate low and high energystates: -0.11142 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5548430704 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6160 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1868 4.2031 0.0164 1.0558 2.1315 0.0000 0.8220 1.6347 1.7463 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3850 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1955 0.1944 0.3301 4.2023 0.4075 0.0161 0.4044 :VZZ001: EFG INSIDE SPHERE 1 = -1.377377 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103921 :SUM : SUM OF EIGENVALUES = -8.188099345 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.28 in Band of energy 0.57144 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.28107 in Band of energy 0.57144 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.28 in Band of energy 0.57144 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04731762 -(T*S)/2 = -0.00001183 Chem Pot = 0.55484307 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.205079 -3.181864 1.00000000 :BAN00006: 6 -3.177309 -3.154504 1.00000000 :BAN00007: 7 -0.061416 0.320961 1.00000000 :BAN00008: 8 -0.033645 0.352280 1.00000000 :BAN00009: 9 0.310853 0.396536 1.00000000 :BAN00010: 10 0.322336 0.450773 1.00000000 :BAN00011: 11 0.393536 0.558458 0.99969628 :BAN00012: 12 0.425857 0.560218 0.99833513 :BAN00013: 13 0.472845 0.583634 0.94724318 :BAN00014: 14 0.483908 0.719183 0.80491019 :BAN00015: 15 0.490479 0.721747 0.23566837 :BAN00016: 16 0.531227 0.738098 0.01414686 :BAN00017: 17 0.578636 1.239935 0.00000000 :BAN00018: 18 0.654627 1.246681 0.00000000 :BAN00019: 19 1.073091 1.499972 0.00000000 :BAN00020: 20 1.124715 1.499993 0.00000000 Energy to separate low and high energystates: -0.11142 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5548430704 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3761 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2110 3.2169 1.9339 0.0116 1.0627 2.1541 0.0000 0.5396 0.8208 0.5734 0.0000 0.0000 Q-s-low E-s-low 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 -3.2057 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2358 0.2252 0.3992 1.9331 0.4441 0.0116 0.4628 :VZZ001: EFG INSIDE SPHERE 1 = 0.506337 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896082 :SUM : SUM OF EIGENVALUES = -8.425572408 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.42 in Band of energy 0.29929 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.42637 in Band of energy 0.29928 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.43 in Band of energy 0.29928 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052577520 Ry :2S 001: 2S -59.040307464 Ry :2PP001: 2P* -50.830404865 Ry :2P 001: 2P -49.916189978 Ry :3S 001: 3S -5.852334256 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.052204600 Ry :2S 001: 2S -58.948678369 Ry :2PP001: 2P* -50.760970484 Ry :2P 001: 2P -49.844916255 Ry :3S 001: 3S -5.666778176 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 7.203171 0.000000 15215.132917 15222.336087 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.753 0.000 -255.700 -300.453 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.487775 DN = 0.519944 TOT = 1.007720 :NTO001: CHARGE SPHERE 1 UP = 13.615526 DN = 11.375467 TOT = 24.990993 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.490666 DN = 0.522374 TOT = 1.013040 :OTO001: CHARGE SPHERE 1 UP = 13.613378 DN = 11.373582 TOT = 24.986960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0021103 DN = 0.0020183 TOT = 0.0041286 :DIS : CHARGE DISTANCE ( 0.002110 for atom 1 spin 1) 0.008257 ****************************************************** * 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 0.55031 RMS 1.659E-02 , 2.976E+00 % :CHARG: CLM CHARGE /ATOM 89.67631 RMS 7.870E+00 , 3.512E-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 2.50E-02 8.48E-01 1.00E+00 1.08E-01 1.00E+00 2.50E-02 2.60E-02 1.00E+00 3 2.56E-02 9.84E-01 7.86E-01 8.44E-02 2.50E-01 1.51E-02 1.92E-02 1.00E+00 4 3.75E-02 9.11E-01 6.98E-01 2.21E-01 2.50E-01 8.44E-02 1.07E-01 8.00E-01 5 3.59E-02 7.72E-01 5.64E-01 3.08E-01 2.50E-01 2.21E-01 2.55E-01 7.20E-01 6 3.64E-02 6.88E-01 4.62E-01 3.69E-01 2.50E-01 3.08E-01 2.77E-01 6.48E-01 7 5.84E-02 -1.00E+00 3.49E-01 -1.00E+01 1.00E+00 3.69E-01 2.31E-01 5.83E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9334E+00 0.3675E+00 0.1026E+01 0.1015E+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : SLambda= 0.9779768 Max 0.9779768 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.729198E+00 0.000000E+00 5.224558E+00 5.069273E+00 9.675689E+00 0.000000E+00 2 2.356722E-02 0.000000E+00 2.317598E-03 8.990735E-01 9.412087E-01 0.000000E+00 3 8.834178E-03 0.000000E+00 5.751350E-04 3.165331E-02 3.983556E-02 0.000000E+00 4 1.684388E-07 0.000000E+00 1.938368E-07 2.846810E-07 4.610888E-07 0.000000E+00 5 6.729210E-10 0.000000E+00 4.659077E-11 9.501886E-09 1.077028E-08 0.000000E+00 6 2.824752E-11 0.000000E+00 3.558230E-12 3.678284E-10 3.956859E-10 0.000000E+00 :DLIM : Increased using Multisecant Shanno-Phua :INFO : Singular value 9.876E+00 Weight 1.000E+00 Projection -1.766E-01 :INFO : Singular value 9.223E-01 Weight 1.000E+00 Projection 1.065E-01 :INFO : Singular value 3.983E-02 Weight 9.998E-01 Projection 1.702E-01 :INFO : Singular value 4.615E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.076E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 3.957E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.00/6 = 50.00 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 6.26E-01 Charge 3.50E-02 (e) :DTRUS: Lambda 7.171E-02 Increment 3.638E-12 Iterations 101 DMIX 0.1224 :INFOA: Angle SubSpace to MSR1 0.34 :DIRM : MEMORY 6/8 RESCALE 31.25 RED 0.64 PRED 0.35 NEXT 0.13 BETA 0.62 :INFO : Limited by Atoms F by Step T :DIRP : |MSR1|= 1.946E-01 |PRATT|= 2.559E-01 ANGLE= 9.6 DEGREES :DIRQ : |MSR1|= 1.635E-01 |PRATT|= 3.150E-01 ANGLE= 2.2 DEGREES :DIRT : |MSR1|= 2.542E-01 |PRATT|= 4.059E-01 ANGLE= 12.9 DEGREES :MIX : MSD1 REGULARIZATION: 5.07E-04 GREED: 0.1248 LMStep 0.86 0.626 Step CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.489972 DN = 0.522133 TOT = 1.012105 :CTO001: CHARGE SPHERE 1 UP = 13.613364 DN = 11.374531 TOT = 24.987895 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03216 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23883 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.27430859E-02 3.719E-04 4.890E-04 :PUP002: 0 -1 -1 3.06098857E-03 6.228E-04 7.276E-04 :PUP003: -1 0 -1 2.91418962E-03 5.814E-04 8.453E-04 :PUP004: 0 0 -2 -5.91899797E-03 -6.215E-05 -1.539E-04 :PUP005: 1 -1 -2 -3.70704795E-03 -2.371E-04 -4.562E-04 :PUP006: -1 -1 -2 -7.53982389E-03 -5.125E-04 -8.510E-04 :PUP007: -1 1 -2 -3.80670184E-03 -2.664E-04 -3.879E-04 :PUP008: 0 -2 -2 -1.53109670E-03 -2.173E-04 -3.685E-04 :PUP009: -2 0 -2 -1.56658918E-03 -2.268E-04 -3.251E-04 :PUP010: 0 -1 -3 -7.30803791E-04 -2.493E-04 -3.607E-04 :PUP011: -1 0 -3 -7.42081895E-04 -2.517E-04 -3.344E-04 :PUP012: 2 -2 -2 -5.01832466E-06 -1.347E-05 -1.401E-05 :PDN001: 0 0 0 2.09639526E-02 2.556E-04 2.650E-04 :PDN002: 0 -1 -1 -5.20333419E-04 4.482E-04 4.194E-04 :PDN003: -1 0 -1 -6.55902634E-04 4.121E-04 5.696E-04 :PDN004: 0 0 -2 -5.11470677E-03 -3.682E-05 -8.494E-05 :PDN005: 1 -1 -2 -1.74648336E-03 -1.345E-04 -2.468E-04 :PDN006: -1 -1 -2 -3.53608105E-03 -2.777E-04 -3.825E-04 :PDN007: -1 1 -2 -1.83545979E-03 -1.603E-04 -1.783E-04 :PDN008: 0 -2 -2 -6.74084980E-04 -1.238E-04 -1.779E-04 :PDN009: -2 0 -2 -7.35723797E-04 -1.432E-04 -1.610E-04 :PDN010: 0 -1 -3 -1.43061686E-03 -2.348E-04 -3.129E-04 :PDN011: -1 0 -3 -1.46609161E-03 -2.465E-04 -3.122E-04 :PDN012: 2 -2 -2 5.46948236E-05 9.888E-07 1.348E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15844414 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 = 0.55644E+00 :EFG001: EFG = -0.68144 *10**21 V / m**2 V20 TOT/SRF= -0.59014 -0.00284 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 0.34072 0.00000 0.00000 0.34072 0.00000 0.00000 0.00000 0.34072 0.00000 0.00000 0.34072 0.00000 0.00000 0.00000 -0.68144 0.00000 0.00000 -0.68144 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 0.3648624E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2994031E-03 :DEN : DENSITY INTEGRAL = -1069.91264797 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71021 -0.71021 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.44782 -0.71021 -0.73761 v5,v5c,v5x -1.44782 -0.71021 -0.73761 :VZERY:v0,v0c,v0x -0.80610 0.00000 -0.80610 v5,v5c,v5x -0.80610 0.00000 -0.80610 :VZERX:v0,v0c,v0x -0.80610 0.00000 -0.80610 v5,v5c,v5x -0.80610 0.00000 -0.80610 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3541 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3541 APW+lo :E1_0001: E( 1)= -3.3908 E(BOTTOM)= -3.436 E(TOP)= -3.345 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.3999 E(BOTTOM)= 0.143 E(TOP)= 0.657 0 1 123 APW+lo :E0_0001: E( 0)= 0.3541 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3714126 -3.3713676 -3.3656859 -0.0567579 0.3904282 :EIG00006: 0.3908673 0.3998401 0.4881269 0.4881297 2.3215525 :EIG00011: 2.3222076 2.3236583 2.8545095 2.8547917 2.8966520 :EIG00016: 2.9262533 2.9269269 3.3879932 3.3896109 3.3924633 :EIG00021: 4.2016989 5.1767124 5.1776192 5.1785225 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3541 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3541 APW+lo :E1_0001: E( 1)= -3.2124 E(BOTTOM)= -3.261 E(TOP)= -3.164 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.5532 E(BOTTOM)= 0.271 E(TOP)= 0.835 0 1 130 APW+lo :E0_0001: E( 0)= 0.3541 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1917551 -3.1917055 -3.1838188 -0.0290349 0.5329308 :EIG00006: 0.5332833 0.5336148 0.6641718 0.6641862 2.3313036 :EIG00011: 2.3332726 2.3345777 2.8822432 2.8825476 2.9640824 :EIG00016: 2.9837203 2.9857464 3.4269558 3.4280200 3.4320679 :EIG00021: 4.2396883 5.2323390 5.2331174 5.2345542 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4194967 -3.3884009 -3.3309875 -3.2086383 -3.1785569 -3.1505150 -0.0567578 -0.0290348 0.3895513 0.3909588 0.4001046 0.4877883 0.4877981 0.5317665 0.5335047 0.5354282 0.6642665 0.6643786 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04716063 -(T*S)/2 = -0.00001179 Chem Pot = 0.55870242 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.201706 -3.178552 1.00000000 :BAN00006: 6 -3.173279 -3.150492 1.00000000 :BAN00007: 7 -0.057126 0.325207 1.00000000 :BAN00008: 8 -0.029405 0.356480 1.00000000 :BAN00009: 9 0.314167 0.400155 1.00000000 :BAN00010: 10 0.327121 0.454729 1.00000000 :BAN00011: 11 0.398061 0.561584 0.99976312 :BAN00012: 12 0.429970 0.563326 0.99839022 :BAN00013: 13 0.476866 0.588244 0.94734116 :BAN00014: 14 0.487872 0.722955 0.80450305 :BAN00015: 15 0.494270 0.725470 0.23579323 :BAN00016: 16 0.535089 0.741926 0.01420922 :BAN00017: 17 0.582525 1.244240 0.00000000 :BAN00018: 18 0.658466 1.250885 0.00000000 :BAN00019: 19 1.077050 1.499986 0.00000000 :BAN00020: 20 1.128314 1.499998 0.00000000 Energy to separate low and high energystates: -0.10713 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5587024194 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6169 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1865 4.2039 0.0164 1.0556 2.1313 0.0000 0.8226 1.6350 1.7465 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3812 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.1996 0.1939 0.3340 4.2036 0.4114 0.0161 0.4083 :VZZ001: EFG INSIDE SPHERE 1 = -1.395327 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.104067 :SUM : SUM OF EIGENVALUES = -8.156525666 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.30 in Band of energy 0.57516 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.30084 in Band of energy 0.57530 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.30 in Band of energy 0.57530 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04716063 -(T*S)/2 = -0.00001179 Chem Pot = 0.55870242 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.201706 -3.178552 1.00000000 :BAN00006: 6 -3.173279 -3.150492 1.00000000 :BAN00007: 7 -0.057126 0.325207 1.00000000 :BAN00008: 8 -0.029405 0.356480 1.00000000 :BAN00009: 9 0.314167 0.400155 1.00000000 :BAN00010: 10 0.327121 0.454729 1.00000000 :BAN00011: 11 0.398061 0.561584 0.99976312 :BAN00012: 12 0.429970 0.563326 0.99839022 :BAN00013: 13 0.476866 0.588244 0.94734116 :BAN00014: 14 0.487872 0.722955 0.80450305 :BAN00015: 15 0.494270 0.725470 0.23579323 :BAN00016: 16 0.535089 0.741926 0.01420922 :BAN00017: 17 0.582525 1.244240 0.00000000 :BAN00018: 18 0.658466 1.250885 0.00000000 :BAN00019: 19 1.077050 1.499986 0.00000000 :BAN00020: 20 1.128314 1.499998 0.00000000 Energy to separate low and high energystates: -0.10713 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5587024194 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3763 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2109 3.2165 1.9343 0.0116 1.0627 2.1539 0.0000 0.5395 0.8202 0.5748 0.0000 0.0000 Q-s-low E-s-low 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 -3.2020 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2105 0.2399 0.2248 0.4031 1.9340 0.4479 0.0116 0.4667 :VZZ001: EFG INSIDE SPHERE 1 = 0.468656 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.895936 :SUM : SUM OF EIGENVALUES = -8.403111757 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.42 in Band of energy 0.30368 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.42876 in Band of energy 0.30364 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.43 in Band of energy 0.30364 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.049259374 Ry :2S 001: 2S -59.036997579 Ry :2PP001: 2P* -50.827103535 Ry :2P 001: 2P -49.912887773 Ry :3S 001: 3S -5.848589306 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.048888209 Ry :2S 001: 2S -58.945421727 Ry :2PP001: 2P* -50.757710424 Ry :2P 001: 2P -49.841656322 Ry :3S 001: 3S -5.663122192 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 7.199509 0.000000 15215.141722 15222.341231 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.787 0.000 -255.662 -300.449 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.487347 DN = 0.519559 TOT = 1.006906 :NTO001: CHARGE SPHERE 1 UP = 13.616100 DN = 11.375707 TOT = 24.991807 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.489972 DN = 0.522133 TOT = 1.012105 :OTO001: CHARGE SPHERE 1 UP = 13.613364 DN = 11.374531 TOT = 24.987895 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0033511 DN = 0.0027142 TOT = 0.0060653 :DIS : CHARGE DISTANCE ( 0.003351 for atom 1 spin 1) 0.012131 ****************************************************** * 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 0.55904 RMS 4.649E-03 , 8.217E-01 % :CHARG: CLM CHARGE /ATOM 89.67711 RMS 3.689E+00 , 1.646E-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 2.50E-02 8.48E-01 1.00E+00 1.08E-01 1.00E+00 2.50E-02 2.60E-02 1.00E+00 3 2.56E-02 9.84E-01 7.86E-01 8.44E-02 2.50E-01 1.51E-02 1.92E-02 1.00E+00 4 3.75E-02 9.11E-01 6.98E-01 2.21E-01 2.50E-01 8.44E-02 1.07E-01 8.00E-01 5 3.59E-02 7.72E-01 5.64E-01 3.08E-01 2.50E-01 2.21E-01 2.55E-01 7.20E-01 6 3.64E-02 6.88E-01 4.62E-01 3.69E-01 2.50E-01 3.08E-01 2.77E-01 6.48E-01 7 5.84E-02 6.39E-01 3.49E-01 6.26E-01 9.78E-01 3.69E-01 2.31E-01 5.83E-01 8 1.25E-01 -1.00E+00 1.27E-01 -1.00E+01 1.00E+00 6.26E-01 2.54E-01 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9596E+00 0.3557E+00 0.1076E+01 0.1033E+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : SLambda= 0.9800572 Max 0.9800572 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 5.745336E+00 0.000000E+00 6.445028E+00 6.043413E+00 1.165955E+01 0.000000E+00 2 2.457893E-02 0.000000E+00 6.731976E-04 9.477323E-01 9.865584E-01 0.000000E+00 3 2.387859E-03 0.000000E+00 5.527749E-04 8.803168E-03 1.103006E-02 0.000000E+00 4 4.896384E-05 0.000000E+00 4.825049E-05 5.151658E-05 9.806052E-05 0.000000E+00 5 5.172986E-09 0.000000E+00 2.789906E-10 9.244314E-08 1.036846E-07 0.000000E+00 6 2.092668E-10 0.000000E+00 2.377477E-11 2.083157E-09 2.261912E-09 0.000000E+00 7 8.117392E-12 0.000000E+00 3.200368E-13 1.831917E-10 1.911510E-10 0.000000E+00 :INFO : Singular value 1.190E+01 Weight 1.000E+00 Projection -5.703E-02 :INFO : Singular value 9.666E-01 Weight 1.000E+00 Projection 9.677E-02 :INFO : Singular value 1.103E-02 Weight 9.970E-01 Projection 1.392E-01 :INFO : Singular value 9.806E-05 Weight 2.565E-02 Projection -6.841E-02 :INFO : Singular value 1.037E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 2.262E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.911E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.02/7 = 43.18 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.68E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 7/8 RESCALE 33.56 RED 0.40 PRED 0.13 NEXT 0.40 BETA 0.62 :DIRP : |MSR1|= 1.120E-01 |PRATT|= 7.707E-02 ANGLE= 37.5 DEGREES :DIRQ : |MSR1|= 8.896E-02 |PRATT|= 1.477E-01 ANGLE= 6.7 DEGREES :DIRT : |MSR1|= 1.431E-01 |PRATT|= 1.666E-01 ANGLE= 33.4 DEGREES :MIX : MSD1 REGULARIZATION: 6.04E-04 GREED: 0.1805 Newton 1.00 0.859 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.489634 DN = 0.522061 TOT = 1.011695 :CTO001: CHARGE SPHERE 1 UP = 13.613199 DN = 11.375106 TOT = 24.988305 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03243 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23809 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.29444085E-02 2.013E-04 1.058E-04 :PUP002: 0 -1 -1 3.38853241E-03 3.275E-04 1.122E-04 :PUP003: -1 0 -1 3.22727141E-03 3.131E-04 2.763E-04 :PUP004: 0 0 -2 -5.95519981E-03 -3.620E-05 -8.949E-05 :PUP005: 1 -1 -2 -3.83819851E-03 -1.312E-04 -2.178E-04 :PUP006: -1 -1 -2 -7.82085501E-03 -2.810E-04 -3.435E-04 :PUP007: -1 1 -2 -3.94982012E-03 -1.431E-04 -1.206E-04 :PUP008: 0 -2 -2 -1.65050572E-03 -1.194E-04 -1.545E-04 :PUP009: -2 0 -2 -1.68762267E-03 -1.210E-04 -9.668E-05 :PUP010: 0 -1 -3 -8.65231239E-04 -1.344E-04 -1.154E-04 :PUP011: -1 0 -3 -8.75300853E-04 -1.332E-04 -8.181E-05 :PUP012: 2 -2 -2 -1.15621702E-05 -6.544E-06 1.291E-06 :PDN001: 0 0 0 2.11012021E-02 1.372E-04 -9.890E-07 :PDN002: 0 -1 -1 -2.90953202E-04 2.294E-04 -2.801E-05 :PDN003: -1 0 -1 -4.34188190E-04 2.217E-04 1.737E-04 :PDN004: 0 0 -2 -5.13499388E-03 -2.029E-05 -4.212E-05 :PDN005: 1 -1 -2 -1.82255316E-03 -7.607E-05 -1.195E-04 :PDN006: -1 -1 -2 -3.68226190E-03 -1.462E-04 -9.845E-05 :PDN007: -1 1 -2 -1.92121275E-03 -8.575E-05 -2.380E-05 :PDN008: 0 -2 -2 -7.39665856E-04 -6.558E-05 -5.189E-05 :PDN009: -2 0 -2 -8.12229589E-04 -7.651E-05 -2.263E-05 :PDN010: 0 -1 -3 -1.55442732E-03 -1.238E-04 -7.340E-05 :PDN011: -1 0 -3 -1.59746789E-03 -1.314E-04 -6.759E-05 :PDN012: 2 -2 -2 5.54014721E-05 7.066E-07 1.156E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15846593 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 = 0.55881E+00 :EFG001: EFG = -0.79104 *10**21 V / m**2 V20 TOT/SRF= -0.68506 -0.00314 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 0.39552 0.00000 0.00000 0.39552 0.00000 0.00000 0.00000 0.39552 0.00000 0.00000 0.39552 0.00000 0.00000 0.00000 -0.79104 0.00000 0.00000 -0.79104 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 0.3717793E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3088509E-03 :DEN : DENSITY INTEGRAL = -1069.94841988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71535 -0.71535 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45472 -0.71535 -0.73937 v5,v5c,v5x -1.45472 -0.71535 -0.73937 :VZERY:v0,v0c,v0x -0.80803 0.00000 -0.80803 v5,v5c,v5x -0.80803 0.00000 -0.80803 :VZERX:v0,v0c,v0x -0.80803 0.00000 -0.80803 v5,v5c,v5x -0.80803 0.00000 -0.80803 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3582 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3582 APW+lo :E1_0001: E( 1)= -3.3892 E(BOTTOM)= -3.435 E(TOP)= -3.344 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.4017 E(BOTTOM)= 0.145 E(TOP)= 0.658 0 1 124 APW+lo :E0_0001: E( 0)= 0.3582 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3700779 -3.3700329 -3.3635585 -0.0544781 0.3918030 :EIG00006: 0.3922480 0.4023680 0.4898530 0.4898559 2.3238608 :EIG00011: 2.3245923 2.3260148 2.8567345 2.8570603 2.8986787 :EIG00016: 2.9283607 2.9291310 3.3900428 3.3918568 3.3946404 :EIG00021: 4.2038651 5.1786533 5.1796101 5.1805840 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3582 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3582 APW+lo :E1_0001: E( 1)= -3.2109 E(BOTTOM)= -3.260 E(TOP)= -3.162 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.5549 E(BOTTOM)= 0.273 E(TOP)= 0.837 0 1 128 APW+lo :E0_0001: E( 0)= 0.3582 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1905643 -3.1905147 -3.1815878 -0.0267846 0.5346010 :EIG00006: 0.5350189 0.5353845 0.6658732 0.6658893 2.3334629 :EIG00011: 2.3356671 2.3369546 2.8844291 2.8847724 2.9660465 :EIG00016: 2.9856939 2.9879780 3.4289912 3.4301544 3.4342439 :EIG00021: 4.2418160 5.2342823 5.2351319 5.2365586 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4178653 -3.3869590 -3.3292704 -3.2070786 -3.1772416 -3.1487710 -0.0544780 -0.0267846 0.3909520 0.3923608 0.4025842 0.4895150 0.4895238 0.5335099 0.5351965 0.5371691 0.6659618 0.6660883 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04709580 -(T*S)/2 = -0.00001177 Chem Pot = 0.56043562 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.200343 -3.177236 1.00000000 :BAN00006: 6 -3.171519 -3.148748 1.00000000 :BAN00007: 7 -0.054846 0.326982 1.00000000 :BAN00008: 8 -0.027155 0.358625 1.00000000 :BAN00009: 9 0.315637 0.401704 1.00000000 :BAN00010: 10 0.329442 0.456589 1.00000000 :BAN00011: 11 0.400507 0.562846 0.99980273 :BAN00012: 12 0.431959 0.564583 0.99845999 :BAN00013: 13 0.478696 0.590357 0.94746994 :BAN00014: 14 0.489660 0.724592 0.80421466 :BAN00015: 15 0.495998 0.727067 0.23581522 :BAN00016: 16 0.536856 0.743607 0.01423746 :BAN00017: 17 0.584298 1.246502 0.00000000 :BAN00018: 18 0.660180 1.253094 0.00000000 :BAN00019: 19 1.078970 1.499983 0.00000000 :BAN00020: 20 1.130012 1.499981 0.00000000 Energy to separate low and high energystates: -0.10485 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5604356190 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6175 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2040 3.1863 4.2051 0.0163 1.0554 2.1309 0.0000 0.8230 1.6354 1.7468 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3796 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2039 0.2016 0.1935 0.3359 4.2049 0.4132 0.0161 0.4101 :VZZ001: EFG INSIDE SPHERE 1 = -1.404686 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.104389 :SUM : SUM OF EIGENVALUES = -8.142152428 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.31 in Band of energy 0.57699 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.31490 in Band of energy 0.57699 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.31 in Band of energy 0.57699 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04709580 -(T*S)/2 = -0.00001177 Chem Pot = 0.56043562 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.200343 -3.177236 1.00000000 :BAN00006: 6 -3.171519 -3.148748 1.00000000 :BAN00007: 7 -0.054846 0.326982 1.00000000 :BAN00008: 8 -0.027155 0.358625 1.00000000 :BAN00009: 9 0.315637 0.401704 1.00000000 :BAN00010: 10 0.329442 0.456589 1.00000000 :BAN00011: 11 0.400507 0.562846 0.99980273 :BAN00012: 12 0.431959 0.564583 0.99845999 :BAN00013: 13 0.478696 0.590357 0.94746994 :BAN00014: 14 0.489660 0.724592 0.80421466 :BAN00015: 15 0.495998 0.727067 0.23581522 :BAN00016: 16 0.536856 0.743607 0.01423746 :BAN00017: 17 0.584298 1.246502 0.00000000 :BAN00018: 18 0.660180 1.253094 0.00000000 :BAN00019: 19 1.078970 1.499983 0.00000000 :BAN00020: 20 1.130012 1.499981 0.00000000 Energy to separate low and high energystates: -0.10485 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5604356190 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3765 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2107 3.2163 1.9348 0.0116 1.0624 2.1538 0.0000 0.5393 0.8198 0.5754 0.0000 0.0000 Q-s-low E-s-low 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 -3.2005 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2105 0.2420 0.2247 0.4050 1.9344 0.4498 0.0116 0.4686 :VZZ001: EFG INSIDE SPHERE 1 = 0.444474 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.895610 :SUM : SUM OF EIGENVALUES = -8.393129682 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.42 in Band of energy 0.30587 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.42847 in Band of energy 0.30582 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.43 in Band of energy 0.30582 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.048502493 Ry :2S 001: 2S -59.036105259 Ry :2PP001: 2P* -50.826241207 Ry :2P 001: 2P -49.912022665 Ry :3S 001: 3S -5.847026331 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.048132757 Ry :2S 001: 2S -58.944572567 Ry :2PP001: 2P* -50.756881660 Ry :2P 001: 2P -49.840825578 Ry :3S 001: 3S -5.661625229 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 7.195333 0.000000 15215.156462 15222.351795 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.926 0.000 -255.642 -300.568 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.486850 DN = 0.519065 TOT = 1.005915 :NTO001: CHARGE SPHERE 1 UP = 13.616923 DN = 11.375875 TOT = 24.992798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.489634 DN = 0.522061 TOT = 1.011695 :OTO001: CHARGE SPHERE 1 UP = 13.613199 DN = 11.375106 TOT = 24.988305 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0068833 DN = 0.0039758 TOT = 0.0108591 :DIS : CHARGE DISTANCE ( 0.006883 for atom 1 spin 1) 0.021718 ****************************************************** * 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 0.56381 RMS 4.407E-03 , 7.726E-01 % :CHARG: CLM CHARGE /ATOM 89.67722 RMS 1.506E+00 , 6.722E-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 2.50E-02 8.48E-01 1.00E+00 1.08E-01 1.00E+00 2.50E-02 2.60E-02 1.00E+00 3 2.56E-02 9.84E-01 7.86E-01 8.44E-02 2.50E-01 1.51E-02 1.92E-02 1.00E+00 4 3.75E-02 9.11E-01 6.98E-01 2.21E-01 2.50E-01 8.44E-02 1.07E-01 8.00E-01 5 3.59E-02 7.72E-01 5.64E-01 3.08E-01 2.50E-01 2.21E-01 2.55E-01 7.20E-01 6 3.64E-02 6.88E-01 4.62E-01 3.69E-01 2.50E-01 3.08E-01 2.77E-01 6.48E-01 7 5.84E-02 6.39E-01 3.49E-01 6.26E-01 9.78E-01 3.69E-01 2.31E-01 5.83E-01 8 1.25E-01 3.98E-01 1.27E-01 1.68E+00 9.80E-01 6.26E-01 2.54E-01 6.18E-01 9 1.80E-01 -1.00E+00 3.96E-01 -1.00E+01 1.00E+00 8.59E-01 1.43E-01 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9711E+00 0.3799E+00 0.1167E+01 0.1037E+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : SLambda= 1.3305697 Max 1.3305697 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.764154E+00 0.000000E+00 7.542405E+00 7.010108E+00 1.599877E+01 0.000000E+00 2 2.377752E-02 0.000000E+00 7.041335E-04 9.821053E-01 1.025329E+00 0.000000E+00 3 2.034569E-03 0.000000E+00 4.953848E-04 7.446768E-03 1.013356E-02 0.000000E+00 4 3.746720E-04 0.000000E+00 3.463926E-04 3.395162E-04 7.882641E-04 0.000000E+00 5 1.687540E-07 0.000000E+00 6.275456E-08 5.045090E-07 7.527013E-07 0.000000E+00 6 6.822992E-10 0.000000E+00 6.230422E-11 8.356875E-09 9.491837E-09 0.000000E+00 7 1.098407E-10 0.000000E+00 1.371308E-11 1.033288E-09 1.234249E-09 0.000000E+00 8 5.176478E-12 0.000000E+00 2.230263E-13 1.040546E-10 1.121444E-10 0.000000E+00 :INFO : Singular value 1.638E+01 Weight 1.000E+00 Projection 2.197E-03 :INFO : Singular value 1.001E+00 Weight 1.000E+00 Projection 9.357E-02 :INFO : Singular value 1.014E-02 Weight 9.952E-01 Projection 7.896E-02 :INFO : Singular value 7.878E-04 Weight 5.581E-01 Projection -4.605E-01 :INFO : Singular value 7.562E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 9.454E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.236E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.119E-10 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 3.55/8 = 44.42 % :DLIM : Beta Active 6.180E-01 :TRUST: Step 1.57E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 33.51 RED 0.57 PRED 0.40 NEXT 0.39 BETA 0.62 :DIRP : |MSR1|= 3.934E-02 |PRATT|= 7.298E-02 ANGLE= 131.5 DEGREES :DIRQ : |MSR1|= 3.446E-02 |PRATT|= 6.028E-02 ANGLE= 20.4 DEGREES :DIRT : |MSR1|= 5.230E-02 |PRATT|= 9.466E-02 ANGLE= 89.5 DEGREES :MIX : MSE1 REGULARIZATION: 7.01E-04 GREED: 0.2658 Newton 1.00 0.552 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.489389 DN = 0.521960 TOT = 1.011349 :CTO001: CHARGE SPHERE 1 UP = 13.613123 DN = 11.375529 TOT = 24.988651 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03257 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23759 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.30146910E-02 7.028E-05 -1.106E-04 :PUP002: 0 -1 -1 3.49528607E-03 1.068E-04 -2.080E-04 :PUP003: -1 0 -1 3.34658131E-03 1.193E-04 -2.666E-05 :PUP004: 0 0 -2 -5.97303840E-03 -1.784E-05 -5.031E-05 :PUP005: 1 -1 -2 -3.89348458E-03 -5.529E-05 -8.551E-05 :PUP006: -1 -1 -2 -7.93586684E-03 -1.150E-04 -6.432E-05 :PUP007: -1 1 -2 -4.00118358E-03 -5.136E-05 2.372E-05 :PUP008: 0 -2 -2 -1.70047312E-03 -4.997E-05 -3.719E-05 :PUP009: -2 0 -2 -1.72942068E-03 -4.180E-05 2.527E-05 :PUP010: 0 -1 -3 -9.16339752E-04 -5.111E-05 1.607E-05 :PUP011: -1 0 -3 -9.19356877E-04 -4.406E-05 5.139E-05 :PUP012: 2 -2 -2 -1.20007436E-05 -4.386E-07 8.957E-06 :PDN001: 0 0 0 2.11450510E-02 4.385E-05 -1.527E-04 :PDN002: 0 -1 -1 -2.30125851E-04 6.083E-05 -2.528E-04 :PDN003: -1 0 -1 -3.47942491E-04 8.625E-05 -3.529E-05 :PDN004: 0 0 -2 -5.14127554E-03 -6.282E-06 -1.673E-05 :PDN005: 1 -1 -2 -1.85996607E-03 -3.741E-05 -4.770E-05 :PDN006: -1 -1 -2 -3.72781111E-03 -4.555E-05 5.090E-05 :PDN007: -1 1 -2 -1.95281809E-03 -3.161E-05 5.869E-05 :PDN008: 0 -2 -2 -7.61144730E-04 -2.148E-05 1.470E-05 :PDN009: -2 0 -2 -8.40225357E-04 -2.800E-05 5.106E-05 :PDN010: 0 -1 -3 -1.59322968E-03 -3.880E-05 5.328E-05 :PDN011: -1 0 -3 -1.64320593E-03 -4.574E-05 6.309E-05 :PDN012: 2 -2 -2 5.58165994E-05 4.151E-07 1.030E-05 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15848598 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 = 0.55959E+00 :EFG001: EFG = -0.88890 *10**21 V / m**2 V20 TOT/SRF= -0.76981 -0.00314 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 0.44445 0.00000 0.00000 0.44445 0.00000 0.00000 0.00000 0.44445 0.00000 0.00000 0.44445 0.00000 0.00000 0.00000 -0.88890 0.00000 0.00000 -0.88890 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 0.3743318E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3120699E-03 :DEN : DENSITY INTEGRAL = -1069.96271320 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71709 -0.71709 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45700 -0.71709 -0.73991 v5,v5c,v5x -1.45700 -0.71709 -0.73991 :VZERY:v0,v0c,v0x -0.80869 0.00000 -0.80869 v5,v5c,v5x -0.80869 0.00000 -0.80869 :VZERX:v0,v0c,v0x -0.80869 0.00000 -0.80869 v5,v5c,v5x -0.80869 0.00000 -0.80869 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3602 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3602 APW+lo :E1_0001: E( 1)= -3.3885 E(BOTTOM)= -3.434 E(TOP)= -3.343 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.4024 E(BOTTOM)= 0.146 E(TOP)= 0.659 0 1 124 APW+lo :E0_0001: E( 0)= 0.3602 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3695751 -3.3695301 -3.3625223 -0.0536754 0.3923183 :EIG00006: 0.3927642 0.4034462 0.4905749 0.4905776 2.3246627 :EIG00011: 2.3254150 2.3268390 2.8575103 2.8578671 2.8993838 :EIG00016: 2.9290927 2.9299287 3.3907744 3.3926582 3.3954014 :EIG00021: 4.2046018 5.1792743 5.1802519 5.1812718 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3602 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3602 APW+lo :E1_0001: E( 1)= -3.2102 E(BOTTOM)= -3.259 E(TOP)= -3.161 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5556 E(BOTTOM)= 0.274 E(TOP)= 0.838 0 1 129 APW+lo :E0_0001: E( 0)= 0.3602 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1901333 -3.1900837 -3.1805516 -0.0260014 0.5352215 :EIG00006: 0.5356789 0.5361501 0.6665393 0.6665562 2.3341996 :EIG00011: 2.3364912 2.3377754 2.8851721 2.8855347 2.9667165 :EIG00016: 2.9863627 2.9887753 3.4297339 3.4309120 3.4350092 :EIG00021: 4.2425303 5.2349196 5.2357780 5.2372014 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4171627 -3.3863844 -3.3285095 -3.2064369 -3.1767383 -3.1480142 -0.0536754 -0.0260013 0.3914759 0.3928893 0.4036411 0.4902358 0.4902459 0.5342006 0.5358461 0.5378758 0.6666248 0.6667584 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04705925 -(T*S)/2 = -0.00001176 Chem Pot = 0.56112642 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199815 -3.176733 1.00000000 :BAN00006: 6 -3.170758 -3.147992 1.00000000 :BAN00007: 7 -0.054043 0.327605 1.00000000 :BAN00008: 8 -0.026372 0.359444 1.00000000 :BAN00009: 9 0.316183 0.402240 1.00000000 :BAN00010: 10 0.330410 0.457342 1.00000000 :BAN00011: 11 0.401341 0.563330 0.99981931 :BAN00012: 12 0.432769 0.565063 0.99849129 :BAN00013: 13 0.479449 0.591265 0.94751769 :BAN00014: 14 0.490393 0.725264 0.80409290 :BAN00015: 15 0.496679 0.727688 0.23581551 :BAN00016: 16 0.537553 0.744344 0.01426330 :BAN00017: 17 0.584998 1.247296 0.00000000 :BAN00018: 18 0.660858 1.253879 0.00000000 :BAN00019: 19 1.079707 1.499986 0.00000000 :BAN00020: 20 1.130592 1.499999 0.00000000 Energy to separate low and high energystates: -0.10404 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5611264189 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6174 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2040 3.1863 4.2057 0.0163 1.0554 2.1307 0.0000 0.8231 1.6351 1.7471 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3790 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2023 0.1934 0.3366 4.2047 0.4139 0.0161 0.4108 :VZZ001: EFG INSIDE SPHERE 1 = -1.415381 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.104406 :SUM : SUM OF EIGENVALUES = -8.136388806 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.32 in Band of energy 0.57771 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.32385 in Band of energy 0.57771 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.32 in Band of energy 0.57771 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04705925 -(T*S)/2 = -0.00001176 Chem Pot = 0.56112642 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199815 -3.176733 1.00000000 :BAN00006: 6 -3.170758 -3.147992 1.00000000 :BAN00007: 7 -0.054043 0.327605 1.00000000 :BAN00008: 8 -0.026372 0.359444 1.00000000 :BAN00009: 9 0.316183 0.402240 1.00000000 :BAN00010: 10 0.330410 0.457342 1.00000000 :BAN00011: 11 0.401341 0.563330 0.99981931 :BAN00012: 12 0.432769 0.565063 0.99849129 :BAN00013: 13 0.479449 0.591265 0.94751769 :BAN00014: 14 0.490393 0.725264 0.80409290 :BAN00015: 15 0.496679 0.727688 0.23581551 :BAN00016: 16 0.537553 0.744344 0.01426330 :BAN00017: 17 0.584998 1.247296 0.00000000 :BAN00018: 18 0.660858 1.253879 0.00000000 :BAN00019: 19 1.079707 1.499986 0.00000000 :BAN00020: 20 1.130592 1.499999 0.00000000 Energy to separate low and high energystates: -0.10404 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5611264189 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3767 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2107 3.2161 1.9349 0.0116 1.0623 2.1536 0.0000 0.5394 0.8198 0.5759 0.0000 0.0000 Q-s-low E-s-low 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 -3.1998 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2104 0.2427 0.2246 0.4057 1.9345 0.4505 0.0116 0.4693 :VZZ001: EFG INSIDE SPHERE 1 = 0.429950 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.895595 :SUM : SUM OF EIGENVALUES = -8.389172521 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.42 in Band of energy 0.30671 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.42924 in Band of energy 0.30665 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.43 in Band of energy 0.30665 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.048271830 Ry :2S 001: 2S -59.035723884 Ry :2PP001: 2P* -50.825884874 Ry :2P 001: 2P -49.911664104 Ry :3S 001: 3S -5.846353720 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047903390 Ry :2S 001: 2S -58.944222719 Ry :2PP001: 2P* -50.756549915 Ry :2P 001: 2P -49.840492193 Ry :3S 001: 3S -5.661003179 Ry :CINT001 Core Integral Atom 1 Up 5.999398 Dn 5.999338 Total 11.998735 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7.194174 0.000000 15215.162960 15222.357134 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.937 0.000 -255.615 -300.551 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.486743 DN = 0.518966 TOT = 1.005708 :NTO001: CHARGE SPHERE 1 UP = 13.617046 DN = 11.375959 TOT = 24.993005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.489389 DN = 0.521960 TOT = 1.011349 :OTO001: CHARGE SPHERE 1 UP = 13.613123 DN = 11.375529 TOT = 24.988651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0079955 DN = 0.0041025 TOT = 0.0120980 :DIS : CHARGE DISTANCE ( 0.007996 for atom 1 spin 1) 0.024196 ****************************************************** * 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 0.56545 RMS 6.285E-03 , 1.099E+00 % :CHARG: CLM CHARGE /ATOM 89.67718 RMS 7.844E-01 , 3.500E-02 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 2 2.50E-02 8.48E-01 1.00E+00 1.08E-01 1.00E+00 2.50E-02 2.60E-02 1.00E+00 3 2.56E-02 9.84E-01 7.86E-01 8.44E-02 2.50E-01 1.51E-02 1.92E-02 1.00E+00 4 3.75E-02 9.11E-01 6.98E-01 2.21E-01 2.50E-01 8.44E-02 1.07E-01 8.00E-01 5 3.59E-02 7.72E-01 5.64E-01 3.08E-01 2.50E-01 2.21E-01 2.55E-01 7.20E-01 6 3.64E-02 6.88E-01 4.62E-01 3.69E-01 2.50E-01 3.08E-01 2.77E-01 6.48E-01 7 5.84E-02 6.39E-01 3.49E-01 6.26E-01 9.78E-01 3.69E-01 2.31E-01 5.83E-01 8 1.25E-01 3.98E-01 1.27E-01 1.68E+00 9.80E-01 6.26E-01 2.54E-01 6.18E-01 9 1.80E-01 5.69E-01 3.96E-01 1.57E+00 1.33E+00 8.59E-01 1.43E-01 6.18E-01 10 2.66E-01 -1.00E+00 3.92E-01 -1.00E+01 1.00E+00 5.52E-01 5.23E-02 6.18E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9850E+00 0.5756E+00 0.1210E+01 0.9852E+00 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : SLambda= 1.0233272 Max 1.0233272 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 7.850561E+00 0.000000E+00 7.740328E+00 7.975149E+00 1.600882E+01 0.000000E+00 2 1.878731E-02 0.000000E+00 2.105982E-02 1.745698E-02 3.660303E-02 0.000000E+00 3 1.631862E-03 0.000000E+00 4.009658E-04 7.377481E-03 9.146607E-03 0.000000E+00 4 8.390738E-06 0.000000E+00 4.809967E-06 1.594932E-05 2.446854E-05 0.000000E+00 5 7.849964E-07 0.000000E+00 5.868246E-07 9.203557E-07 1.753114E-06 0.000000E+00 6 2.272264E-09 0.000000E+00 1.065721E-09 6.703552E-09 1.362060E-10 0.000000E+00 7 3.620182E-10 0.000000E+00 2.477986E-11 3.865124E-09 4.633170E-09 0.000000E+00 8 6.164349E-13 0.000000E+00 4.833420E-13 1.362919E-10 1.024525E-08 0.000000E+00 :INFO : Singular value 1.601E+01 Weight 1.000E+00 Projection -1.845E-02 :INFO : Singular value 3.661E-02 Weight 9.995E-01 Projection -3.375E-01 :INFO : Singular value 9.144E-03 Weight 9.925E-01 Projection 4.661E-01 :INFO : Singular value 2.447E-05 Weight 9.408E-04 Projection -8.250E-03 :INFO : Singular value 1.754E-06 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.032E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 4.599E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.362E-10 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 2.99/8 = 37.41 % :DLIM : Beta Active 7.785E-01 :TRUST: Step 1.65E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 31.33 RED 1.12 PRED 0.39 NEXT 0.65 BETA 0.78 :DIRP : |MSR1|= 5.001E-02 |PRATT|= 9.736E-02 ANGLE= 10.8 DEGREES :DIRQ : |MSR1|= 2.269E-02 |PRATT|= 3.139E-02 ANGLE= 74.3 DEGREES :DIRT : |MSR1|= 5.492E-02 |PRATT|= 1.023E-01 ANGLE= 27.7 DEGREES :MIX : MSE1 REGULARIZATION: 7.98E-04 GREED: 0.2949 Newton 1.00 0.537 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488740 DN = 0.521372 TOT = 1.010112 :CTO001: CHARGE SPHERE 1 UP = 13.613564 DN = 11.376323 TOT = 24.989888 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03263 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23724 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.29321177E-02 -8.257E-05 -1.839E-04 :PUP002: 0 -1 -1 3.31061714E-03 -1.847E-04 -3.133E-04 :PUP003: -1 0 -1 3.27460249E-03 -7.198E-05 -1.430E-04 :PUP004: 0 0 -2 -5.99429460E-03 -2.126E-05 -3.173E-05 :PUP005: 1 -1 -2 -3.90929655E-03 -1.581E-05 -3.019E-05 :PUP006: -1 -1 -2 -7.92537214E-03 1.049E-05 4.948E-05 :PUP007: -1 1 -2 -3.95536351E-03 4.582E-05 7.595E-05 :PUP008: 0 -2 -2 -1.70228638E-03 -1.813E-06 1.170E-05 :PUP009: -2 0 -2 -1.68361468E-03 4.581E-05 6.780E-05 :PUP010: 0 -1 -3 -8.84960776E-04 3.138E-05 6.600E-05 :PUP011: -1 0 -3 -8.55910682E-04 6.345E-05 9.585E-05 :PUP012: 2 -2 -2 -1.32670830E-06 1.067E-05 9.922E-06 :PDN001: 0 0 0 2.10568712E-02 -8.818E-05 -1.995E-04 :PDN002: 0 -1 -1 -4.36098023E-04 -2.060E-04 -3.133E-04 :PDN003: -1 0 -1 -3.99999098E-04 -5.206E-05 -1.182E-04 :PDN004: 0 0 -2 -5.13734532E-03 3.930E-06 -8.373E-06 :PDN005: 1 -1 -2 -1.88628007E-03 -2.631E-05 -1.222E-05 :PDN006: -1 -1 -2 -3.65148896E-03 7.632E-05 9.769E-05 :PDN007: -1 1 -2 -1.91622670E-03 3.659E-05 8.911E-05 :PDN008: 0 -2 -2 -7.32552258E-04 2.859E-05 3.658E-05 :PDN009: -2 0 -2 -8.07470184E-04 3.276E-05 7.793E-05 :PDN010: 0 -1 -3 -1.52627862E-03 6.695E-05 9.342E-05 :PDN011: -1 0 -3 -1.58571337E-03 5.749E-05 1.087E-04 :PDN012: 2 -2 -2 5.89539791E-05 3.137E-06 9.666E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15850063 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 = 0.55827E+00 :EFG001: EFG = -1.11978 *10**21 V / m**2 V20 TOT/SRF= -0.96976 -0.00242 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 0.55989 0.00000 0.00000 0.55989 0.00000 0.00000 0.00000 0.55989 0.00000 0.00000 0.55989 0.00000 0.00000 0.00000 -1.11978 0.00000 0.00000 -1.11978 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 0.3725817E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3089682E-03 :DEN : DENSITY INTEGRAL = -1069.97111185 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71465 -0.71465 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45333 -0.71465 -0.73868 v5,v5c,v5x -1.45333 -0.71465 -0.73868 :VZERY:v0,v0c,v0x -0.80779 0.00000 -0.80779 v5,v5c,v5x -0.80779 0.00000 -0.80779 :VZERX:v0,v0c,v0x -0.80779 0.00000 -0.80779 v5,v5c,v5x -0.80779 0.00000 -0.80779 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.3881 E(BOTTOM)= -3.433 E(TOP)= -3.343 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.4025 E(BOTTOM)= 0.146 E(TOP)= 0.660 0 1 126 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3694499 -3.3694049 -3.3615047 -0.0545745 0.3922515 :EIG00006: 0.3926891 0.4038240 0.4908443 0.4908459 2.3236717 :EIG00011: 2.3243423 2.3258375 2.8566108 2.8570171 2.8986402 :EIG00016: 2.9282714 2.9292106 3.3900981 3.3918925 3.3945841 :EIG00021: 4.2036650 5.1782816 5.1792754 5.1803320 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.2099 E(BOTTOM)= -3.259 E(TOP)= -3.161 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.5557 E(BOTTOM)= 0.273 E(TOP)= 0.838 0 1 128 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1900540 -3.1900043 -3.1796722 -0.0269087 0.5351357 :EIG00006: 0.5356201 0.5364816 0.6666099 0.6666276 2.3332055 :EIG00011: 2.3354427 2.3367479 2.8842047 2.8845816 2.9659508 :EIG00016: 2.9855569 2.9880713 3.4291359 3.4302313 3.4342824 :EIG00021: 4.2415869 5.2339924 5.2347971 5.2362246 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4166966 -3.3861354 -3.3279541 -3.2060849 -3.1765654 -3.1475036 -0.0545744 -0.0269086 0.3914065 0.3928357 0.4040002 0.4904984 0.4905176 0.5342515 0.5358371 0.5380240 0.6666928 0.6668322 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04696454 -(T*S)/2 = -0.00001174 Chem Pot = 0.56122122 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199629 -3.176560 1.00000000 :BAN00006: 6 -3.170266 -3.147481 1.00000000 :BAN00007: 7 -0.054943 0.327348 1.00000000 :BAN00008: 8 -0.027279 0.359191 1.00000000 :BAN00009: 9 0.316025 0.401996 1.00000000 :BAN00010: 10 0.330575 0.457368 1.00000000 :BAN00011: 11 0.401575 0.563412 0.99982061 :BAN00012: 12 0.432763 0.565141 0.99846328 :BAN00013: 13 0.479605 0.591723 0.94741548 :BAN00014: 14 0.490591 0.725518 0.80412962 :BAN00015: 15 0.496895 0.727820 0.23584261 :BAN00016: 16 0.537656 0.744799 0.01432840 :BAN00017: 17 0.585042 1.246421 0.00000000 :BAN00018: 18 0.660946 1.253080 0.00000000 :BAN00019: 19 1.079453 1.499983 0.00000000 :BAN00020: 20 1.130060 1.499985 0.00000000 Energy to separate low and high energystates: -0.10494 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5612212237 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6161 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1866 4.2030 0.0163 1.0556 2.1315 0.0000 0.8230 1.6337 1.7463 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3785 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2041 0.2018 0.1942 0.3363 4.2027 0.4140 0.0162 0.4108 :VZZ001: EFG INSIDE SPHERE 1 = -1.447755 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103540 :SUM : SUM OF EIGENVALUES = -8.135747906 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.33 in Band of energy 0.57782 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.32708 in Band of energy 0.57782 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.33 in Band of energy 0.57782 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04696454 -(T*S)/2 = -0.00001174 Chem Pot = 0.56122122 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199629 -3.176560 1.00000000 :BAN00006: 6 -3.170266 -3.147481 1.00000000 :BAN00007: 7 -0.054943 0.327348 1.00000000 :BAN00008: 8 -0.027279 0.359191 1.00000000 :BAN00009: 9 0.316025 0.401996 1.00000000 :BAN00010: 10 0.330575 0.457368 1.00000000 :BAN00011: 11 0.401575 0.563412 0.99982061 :BAN00012: 12 0.432763 0.565141 0.99846328 :BAN00013: 13 0.479605 0.591723 0.94741548 :BAN00014: 14 0.490591 0.725518 0.80412962 :BAN00015: 15 0.496895 0.727820 0.23584261 :BAN00016: 16 0.537656 0.744799 0.01432840 :BAN00017: 17 0.585042 1.246421 0.00000000 :BAN00018: 18 0.660946 1.253080 0.00000000 :BAN00019: 19 1.079453 1.499983 0.00000000 :BAN00020: 20 1.130060 1.499985 0.00000000 Energy to separate low and high energystates: -0.10494 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5612212237 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3766 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2108 3.2169 1.9343 0.0116 1.0628 2.1541 0.0000 0.5394 0.8191 0.5757 0.0000 0.0000 Q-s-low E-s-low 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 -3.1995 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2105 0.2421 0.2251 0.4054 1.9338 0.4503 0.0116 0.4691 :VZZ001: EFG INSIDE SPHERE 1 = 0.412292 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896464 :SUM : SUM OF EIGENVALUES = -8.388593269 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.30637 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.43595 in Band of energy 0.30634 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.44 in Band of energy 0.30634 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047929776 Ry :2S 001: 2S -59.034968532 Ry :2PP001: 2P* -50.825179497 Ry :2P 001: 2P -49.910954592 Ry :3S 001: 3S -5.845872217 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047563361 Ry :2S 001: 2S -58.943516475 Ry :2PP001: 2P* -50.755882721 Ry :2P 001: 2P -49.839821798 Ry :3S 001: 3S -5.660601083 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 7.199707 0.000000 15215.156771 15222.356478 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.518 0.000 -255.562 -300.081 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.487584 DN = 0.519851 TOT = 1.007435 :NTO001: CHARGE SPHERE 1 UP = 13.615336 DN = 11.375941 TOT = 24.991278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.488740 DN = 0.521372 TOT = 1.010112 :OTO001: CHARGE SPHERE 1 UP = 13.613564 DN = 11.376323 TOT = 24.989888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0031790 DN = 0.0008771 TOT = 0.0040562 :DIS : CHARGE DISTANCE ( 0.003179 for atom 1 spin 1) 0.008112 ****************************************************** * 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 0.56322 RMS 2.715E-03 , 4.773E-01 % :CHARG: CLM CHARGE /ATOM 89.67719 RMS 7.061E-01 , 3.151E-02 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 3 2.56E-02 9.84E-01 7.86E-01 8.44E-02 2.50E-01 1.51E-02 1.92E-02 1.00E+00 4 3.75E-02 9.11E-01 6.98E-01 2.21E-01 2.50E-01 8.44E-02 1.07E-01 8.00E-01 5 3.59E-02 7.72E-01 5.64E-01 3.08E-01 2.50E-01 2.21E-01 2.55E-01 7.20E-01 6 3.64E-02 6.88E-01 4.62E-01 3.69E-01 2.50E-01 3.08E-01 2.77E-01 6.48E-01 7 5.84E-02 6.39E-01 3.49E-01 6.26E-01 9.78E-01 3.69E-01 2.31E-01 5.83E-01 8 1.25E-01 3.98E-01 1.27E-01 1.68E+00 9.80E-01 6.26E-01 2.54E-01 6.18E-01 9 1.80E-01 5.69E-01 3.96E-01 1.57E+00 1.33E+00 8.59E-01 1.43E-01 6.18E-01 10 2.66E-01 1.12E+00 3.92E-01 1.65E+00 1.02E+00 5.52E-01 5.23E-02 6.18E-01 11 2.95E-01 -1.00E+00 6.49E-01 -1.00E+01 1.00E+00 5.37E-01 5.49E-02 7.78E-01 :NORMS: 1/Froebius, Min, Max, Used 0.9831E+00 0.6176E+00 0.1253E+01 0.9924E+00 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : SLambda= 1.1540849 Max 1.1540849 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 6.294171E+00 0.000000E+00 6.257218E+00 6.353422E+00 1.361658E+01 0.000000E+00 2 1.488332E+00 0.000000E+00 1.472470E+00 1.635912E+00 3.353795E+00 0.000000E+00 3 3.160399E-03 0.000000E+00 1.551086E-03 9.705627E-03 1.386476E-02 0.000000E+00 4 7.794168E-04 0.000000E+00 3.979081E-04 9.491260E-04 1.967736E-03 0.000000E+00 5 5.636807E-06 0.000000E+00 2.747961E-06 1.219326E-05 1.885546E-05 0.000000E+00 6 4.210793E-09 0.000000E+00 3.514862E-09 1.078193E-08 1.634474E-08 0.000000E+00 7 5.200988E-11 9.218098E-11 4.821309E-11 2.314591E-09 4.537579E-10 0.000000E+00 8 5.200988E-11 -9.218098E-11 2.913393E-12 3.107609E-10 2.680551E-09 0.000000E+00 :INFO : Singular value 1.362E+01 Weight 1.000E+00 Projection -3.621E-03 :INFO : Singular value 3.353E+00 Weight 1.000E+00 Projection -2.357E-02 :INFO : Singular value 1.388E-02 Weight 9.979E-01 Projection 1.585E-01 :INFO : Singular value 1.966E-03 Weight 9.054E-01 Projection -1.001E+00 :INFO : Singular value 1.886E-05 Weight 8.805E-04 Projection 1.280E-03 :INFO : Singular value 1.641E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 2.702E-09 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 4.482E-10 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 3.90/8 = 48.80 % :TRUST: Step 1.73E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 29.86 RED 0.50 PRED 0.65 NEXT 0.13 :DIRP : |MSR1|= 3.585E-02 |PRATT|= 4.013E-02 ANGLE= 6.4 DEGREES :DIRQ : |MSR1|= 2.399E-02 |PRATT|= 2.825E-02 ANGLE= 10.1 DEGREES :DIRT : |MSR1|= 4.314E-02 |PRATT|= 4.908E-02 ANGLE= 7.9 DEGREES :MIX : MSE1 REGULARIZATION: 6.35E-04 GREED: 0.3000 Newton 1.00 0.879 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488623 DN = 0.520977 TOT = 1.009600 :CTO001: CHARGE SPHERE 1 UP = 13.614442 DN = 11.375958 TOT = 24.990400 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03235 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23848 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20613 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.28729833E-02 -5.913E-05 -7.408E-05 :PUP002: 0 -1 -1 3.17152549E-03 -1.391E-04 -1.403E-04 :PUP003: -1 0 -1 3.18877525E-03 -8.583E-05 -8.293E-05 :PUP004: 0 0 -2 -6.00949123E-03 -1.520E-05 -1.499E-05 :PUP005: 1 -1 -2 -3.92399502E-03 -1.470E-05 -1.709E-05 :PUP006: -1 -1 -2 -7.88962333E-03 3.575E-05 3.567E-05 :PUP007: -1 1 -2 -3.92415443E-03 3.121E-05 3.140E-05 :PUP008: 0 -2 -2 -1.68915508E-03 1.313E-05 1.253E-05 :PUP009: -2 0 -2 -1.65929072E-03 2.432E-05 2.388E-05 :PUP010: 0 -1 -3 -8.49608879E-04 3.535E-05 3.555E-05 :PUP011: -1 0 -3 -8.20265917E-04 3.564E-05 3.537E-05 :PUP012: 2 -2 -2 -1.75071364E-06 -4.240E-07 -5.602E-07 :PDN001: 0 0 0 2.09887663E-02 -6.810E-05 -8.479E-05 :PDN002: 0 -1 -1 -5.55735856E-04 -1.196E-04 -1.204E-04 :PDN003: -1 0 -1 -4.85141300E-04 -8.514E-05 -8.184E-05 :PDN004: 0 0 -2 -5.15157325E-03 -1.423E-05 -1.432E-05 :PDN005: 1 -1 -2 -1.87339192E-03 1.289E-05 1.273E-05 :PDN006: -1 -1 -2 -3.62876242E-03 2.273E-05 2.241E-05 :PDN007: -1 1 -2 -1.86519224E-03 5.103E-05 5.359E-05 :PDN008: 0 -2 -2 -7.23993748E-04 8.559E-06 8.212E-06 :PDN009: -2 0 -2 -7.64208967E-04 4.326E-05 4.551E-05 :PDN010: 0 -1 -3 -1.49962623E-03 2.665E-05 2.704E-05 :PDN011: -1 0 -3 -1.53636629E-03 4.935E-05 5.146E-05 :PDN012: 2 -2 -2 6.49939462E-05 6.040E-06 6.522E-06 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15851947 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 = 0.55738E+00 :EFG001: EFG = -1.04293 *10**21 V / m**2 V20 TOT/SRF= -0.90320 -0.00220 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 0.52146 0.00000 0.00000 0.52146 0.00000 0.00000 0.00000 0.52146 0.00000 0.00000 0.52146 0.00000 0.00000 0.00000 -1.04293 0.00000 0.00000 -1.04293 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 0.3745437E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3123771E-03 :DEN : DENSITY INTEGRAL = -1069.96886472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71293 -0.71293 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45069 -0.71293 -0.73776 v5,v5c,v5x -1.45069 -0.71293 -0.73776 :VZERY:v0,v0c,v0x -0.80714 0.00000 -0.80714 v5,v5c,v5x -0.80714 0.00000 -0.80714 :VZERX:v0,v0c,v0x -0.80714 0.00000 -0.80714 v5,v5c,v5x -0.80714 0.00000 -0.80714 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3612 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3612 APW+lo :E1_0001: E( 1)= -3.3883 E(BOTTOM)= -3.434 E(TOP)= -3.343 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.4022 E(BOTTOM)= 0.145 E(TOP)= 0.659 0 1 123 APW+lo :E0_0001: E( 0)= 0.3612 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3694805 -3.3694354 -3.3618829 -0.0553130 0.3919975 :EIG00006: 0.3924322 0.4035187 0.4905794 0.4905817 2.3229181 :EIG00011: 2.3235068 2.3250257 2.8558726 2.8562462 2.8980132 :EIG00016: 2.9275967 2.9284688 3.3895168 3.3911894 3.3939319 :EIG00021: 4.2028950 5.1775211 5.1785046 5.1795328 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3612 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3612 APW+lo :E1_0001: E( 1)= -3.2100 E(BOTTOM)= -3.259 E(TOP)= -3.161 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.5554 E(BOTTOM)= 0.273 E(TOP)= 0.838 0 1 130 APW+lo :E0_0001: E( 0)= 0.3612 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1900497 -3.1900000 -3.1798973 -0.0275767 0.5350068 :EIG00006: 0.5354711 0.5360642 0.6664320 0.6664496 2.3324962 :EIG00011: 2.3346962 2.3360213 2.8835324 2.8839045 2.9653852 :EIG00016: 2.9849802 2.9874597 3.4284927 3.4297046 3.4337452 :EIG00021: 4.2408933 5.2332188 5.2341275 5.2355553 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4168530 -3.3862063 -3.3281560 -3.2061616 -3.1765926 -3.1476265 -0.0553130 -0.0275766 0.3911530 0.3925754 0.4036986 0.4902371 0.4902505 0.5340292 0.5356632 0.5377240 0.6665148 0.6666541 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04694846 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097725 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199675 -3.176587 1.00000000 :BAN00006: 6 -3.170398 -3.147604 1.00000000 :BAN00007: 7 -0.055681 0.326992 1.00000000 :BAN00008: 8 -0.027947 0.358780 1.00000000 :BAN00009: 9 0.315722 0.401838 1.00000000 :BAN00010: 10 0.330174 0.456975 1.00000000 :BAN00011: 11 0.401300 0.563226 0.99981622 :BAN00012: 12 0.432288 0.564957 0.99844351 :BAN00013: 13 0.479289 0.591516 0.94735584 :BAN00014: 14 0.490347 0.725378 0.80415947 :BAN00015: 15 0.496495 0.727750 0.23592825 :BAN00016: 16 0.537383 0.744548 0.01429670 :BAN00017: 17 0.584795 1.245704 0.00000000 :BAN00018: 18 0.660757 1.252408 0.00000000 :BAN00019: 19 1.078966 1.499976 0.00000000 :BAN00020: 20 1.129699 1.499994 0.00000000 Energy to separate low and high energystates: -0.10568 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609772498 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6155 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1869 4.2020 0.0164 1.0557 2.1315 0.0000 0.8228 1.6334 1.7459 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3787 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2012 0.1944 0.3359 4.2016 0.4137 0.0162 0.4105 :VZZ001: EFG INSIDE SPHERE 1 = -1.438072 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103316 :SUM : SUM OF EIGENVALUES = -8.138116175 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.33 in Band of energy 0.57757 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.32666 in Band of energy 0.57757 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.33 in Band of energy 0.57757 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04694846 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097725 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199675 -3.176587 1.00000000 :BAN00006: 6 -3.170398 -3.147604 1.00000000 :BAN00007: 7 -0.055681 0.326992 1.00000000 :BAN00008: 8 -0.027947 0.358780 1.00000000 :BAN00009: 9 0.315722 0.401838 1.00000000 :BAN00010: 10 0.330174 0.456975 1.00000000 :BAN00011: 11 0.401300 0.563226 0.99981622 :BAN00012: 12 0.432288 0.564957 0.99844351 :BAN00013: 13 0.479289 0.591516 0.94735584 :BAN00014: 14 0.490347 0.725378 0.80415947 :BAN00015: 15 0.496495 0.727750 0.23592825 :BAN00016: 16 0.537383 0.744548 0.01429670 :BAN00017: 17 0.584795 1.245704 0.00000000 :BAN00018: 18 0.660757 1.252408 0.00000000 :BAN00019: 19 1.078966 1.499976 0.00000000 :BAN00020: 20 1.129699 1.499994 0.00000000 Energy to separate low and high energystates: -0.10568 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609772498 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3762 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2109 3.2171 1.9339 0.0116 1.0628 2.1542 0.0000 0.5392 0.8189 0.5755 0.0000 0.0000 Q-s-low E-s-low 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 -3.1996 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2415 0.2254 0.4051 1.9333 0.4500 0.0116 0.4688 :VZZ001: EFG INSIDE SPHERE 1 = 0.422163 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896685 :SUM : SUM OF EIGENVALUES = -8.389851277 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.30593 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.43829 in Band of energy 0.30590 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.44 in Band of energy 0.30590 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047757013 Ry :2S 001: 2S -59.034836462 Ry :2PP001: 2P* -50.825038595 Ry :2P 001: 2P -49.910814557 Ry :3S 001: 3S -5.845994123 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047387541 Ry :2S 001: 2S -58.943350422 Ry :2PP001: 2P* -50.755714684 Ry :2P 001: 2P -49.839654005 Ry :3S 001: 3S -5.660646944 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 7.202611 0.000000 15215.150008 15222.352619 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.296 0.000 -255.676 -299.972 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.487988 DN = 0.520254 TOT = 1.008242 :NTO001: CHARGE SPHERE 1 UP = 13.614710 DN = 11.375761 TOT = 24.990471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.488623 DN = 0.520977 TOT = 1.009600 :OTO001: CHARGE SPHERE 1 UP = 13.614442 DN = 11.375958 TOT = 24.990400 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0004030 DN = 0.0001534 TOT = 0.0005564 :DIS : CHARGE DISTANCE ( 0.000403 for atom 1 spin 1) 0.001113 ****************************************************** * 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 0.56155 RMS 1.355E-04 , 2.390E-02 % :CHARG: CLM CHARGE /ATOM 89.67785 RMS 8.087E-02 , 3.608E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 4 3.75E-02 9.11E-01 6.98E-01 2.21E-01 2.50E-01 8.44E-02 1.07E-01 8.00E-01 5 3.59E-02 7.72E-01 5.64E-01 3.08E-01 2.50E-01 2.21E-01 2.55E-01 7.20E-01 6 3.64E-02 6.88E-01 4.62E-01 3.69E-01 2.50E-01 3.08E-01 2.77E-01 6.48E-01 7 5.84E-02 6.39E-01 3.49E-01 6.26E-01 9.78E-01 3.69E-01 2.31E-01 5.83E-01 8 1.25E-01 3.98E-01 1.27E-01 1.68E+00 9.80E-01 6.26E-01 2.54E-01 6.18E-01 9 1.80E-01 5.69E-01 3.96E-01 1.57E+00 1.33E+00 8.59E-01 1.43E-01 6.18E-01 10 2.66E-01 1.12E+00 3.92E-01 1.65E+00 1.02E+00 5.52E-01 5.23E-02 6.18E-01 11 2.95E-01 5.01E-01 6.49E-01 1.73E+00 1.15E+00 5.37E-01 5.49E-02 7.78E-01 12 3.00E-01 -1.00E+00 1.25E-01 -1.00E+01 1.00E+00 8.79E-01 4.31E-02 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9626E+00 0.6674E+00 0.1220E+01 0.9928E+00 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : SLambda= 1.1083382 Max 1.1083382 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.958612E+00 0.000000E+00 4.930380E+00 5.002070E+00 1.049888E+01 0.000000E+00 2 2.553892E+00 0.000000E+00 2.349957E+00 2.879606E+00 5.708692E+00 0.000000E+00 3 1.186370E-01 0.000000E+00 1.317234E-01 1.109082E-01 2.425054E-01 0.000000E+00 4 1.931555E-03 0.000000E+00 4.739158E-04 7.404886E-03 9.937943E-03 0.000000E+00 5 4.819231E-06 0.000000E+00 2.363161E-06 1.056209E-05 1.596529E-05 0.000000E+00 6 1.193755E-10 0.000000E+00 4.344188E-08 3.802062E-08 7.630895E-08 0.000000E+00 7 3.205038E-09 0.000000E+00 2.096341E-09 8.512223E-09 1.952264E-09 0.000000E+00 8 3.445307E-08 0.000000E+00 4.270980E-12 1.758998E-09 1.282212E-08 0.000000E+00 :INFO : Singular value 1.050E+01 Weight 1.000E+00 Projection -2.090E-04 :INFO : Singular value 5.708E+00 Weight 1.000E+00 Projection -1.113E-03 :INFO : Singular value 2.425E-01 Weight 1.000E+00 Projection -6.709E-03 :INFO : Singular value 9.937E-03 Weight 9.975E-01 Projection -4.150E-03 :INFO : Singular value 1.597E-05 Weight 1.018E-03 Projection 5.330E-04 :INFO : Singular value 7.684E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 1.287E-08 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 1.931E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 4.00/8 = 49.98 % :TRUST: Step 3.57E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 30.79 RED 0.08 PRED 0.13 NEXT 0.67 :DIRP : |MSR1|= 1.832E-03 |PRATT|= 2.066E-03 ANGLE= 28.2 DEGREES :DIRQ : |MSR1|= 2.517E-03 |PRATT|= 3.236E-03 ANGLE= 21.2 DEGREES :DIRT : |MSR1|= 3.113E-03 |PRATT|= 3.839E-03 ANGLE= 23.9 DEGREES :MIX : MSE1 REGULARIZATION: 5.00E-04 GREED: 0.3000 Newton 1.00 0.811 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488640 DN = 0.520959 TOT = 1.009599 :CTO001: CHARGE SPHERE 1 UP = 13.614564 DN = 11.375837 TOT = 24.990401 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03232 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23873 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.28704094E-02 -2.574E-06 -2.143E-06 :PUP002: 0 -1 -1 3.16628977E-03 -5.236E-06 -4.976E-06 :PUP003: -1 0 -1 3.18217918E-03 -6.596E-06 -5.764E-06 :PUP004: 0 0 -2 -6.00986901E-03 -3.778E-07 -1.861E-06 :PUP005: 1 -1 -2 -3.92421768E-03 -2.227E-07 -3.253E-06 :PUP006: -1 -1 -2 -7.88591393E-03 3.709E-06 -7.335E-07 :PUP007: -1 1 -2 -3.92306588E-03 1.089E-06 -3.094E-07 :PUP008: 0 -2 -2 -1.68747180E-03 1.683E-06 -3.848E-07 :PUP009: -2 0 -2 -1.65874436E-03 5.464E-07 -2.289E-07 :PUP010: 0 -1 -3 -8.47278886E-04 2.330E-06 1.197E-06 :PUP011: -1 0 -3 -8.19305573E-04 9.603E-07 7.913E-07 :PUP012: 2 -2 -2 -2.24696455E-06 -4.963E-07 -3.475E-07 :PDN001: 0 0 0 2.09855331E-02 -3.233E-06 -4.872E-06 :PDN002: 0 -1 -1 -5.58637994E-04 -2.902E-06 -6.215E-06 :PDN003: -1 0 -1 -4.91392069E-04 -6.251E-06 -4.774E-06 :PDN004: 0 0 -2 -5.15300145E-03 -1.428E-06 -1.838E-06 :PDN005: 1 -1 -2 -1.87137736E-03 2.015E-06 -1.160E-06 :PDN006: -1 -1 -2 -3.62852328E-03 2.391E-07 2.077E-06 :PDN007: -1 1 -2 -1.86189100E-03 3.301E-06 3.280E-06 :PDN008: 0 -2 -2 -7.24045091E-04 -5.134E-08 4.949E-08 :PDN009: -2 0 -2 -7.61492345E-04 2.717E-06 2.618E-06 :PDN010: 0 -1 -3 -1.49957090E-03 5.533E-08 2.645E-07 :PDN011: -1 0 -3 -1.53405986E-03 2.306E-06 1.842E-06 :PDN012: 2 -2 -2 6.53364728E-05 3.425E-07 3.632E-07 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15849508 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 = 0.55735E+00 :EFG001: EFG = -1.01510 *10**21 V / m**2 V20 TOT/SRF= -0.87910 -0.00222 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 0.50755 0.00000 0.00000 0.50755 0.00000 0.00000 0.00000 0.50755 0.00000 0.00000 0.50755 0.00000 0.00000 0.00000 -1.01510 0.00000 0.00000 -1.01510 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 0.3747445E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3127149E-03 :DEN : DENSITY INTEGRAL = -1069.96945095 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71286 -0.71286 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45057 -0.71286 -0.73772 v5,v5c,v5x -1.45057 -0.71286 -0.73772 :VZERY:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :VZERX:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.3883 E(BOTTOM)= -3.434 E(TOP)= -3.343 1 2 155 LOCAL ORBITAL :E2_0001: E( 2)= 0.4022 E(BOTTOM)= 0.145 E(TOP)= 0.659 0 1 125 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3694490 -3.3694039 -3.3619540 -0.0553492 0.3920064 :EIG00006: 0.3924411 0.4034759 0.4905657 0.4905681 2.3228832 :EIG00011: 2.3234663 2.3249843 2.8558405 2.8562068 2.8979936 :EIG00016: 2.9275725 2.9284296 3.3894953 3.3911541 3.3939074 :EIG00021: 4.2028701 5.1775119 5.1784924 5.1795134 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.2100 E(BOTTOM)= -3.259 E(TOP)= -3.161 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5555 E(BOTTOM)= 0.273 E(TOP)= 0.838 0 1 131 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1900029 -3.1899532 -3.1799432 -0.0276032 0.5350291 :EIG00006: 0.5354879 0.5360320 0.6664416 0.6664592 2.3324686 :EIG00011: 2.3346649 2.3359907 2.8835110 2.8838809 2.9653769 :EIG00016: 2.9849716 2.9874368 3.4284630 3.4296910 3.4337321 :EIG00021: 4.2408784 5.2332065 5.2341276 5.2355553 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4168593 -3.3861876 -3.3281746 -3.2061472 -3.1765574 -3.1476304 -0.0553491 -0.0276031 0.3911617 0.3925825 0.4036579 0.4902241 0.4902365 0.5340318 0.5356758 0.5377153 0.6665246 0.6666633 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695078 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097370 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199644 -3.176552 1.00000000 :BAN00006: 6 -3.170403 -3.147608 1.00000000 :BAN00007: 7 -0.055717 0.326991 1.00000000 :BAN00008: 8 -0.027974 0.358760 1.00000000 :BAN00009: 9 0.315726 0.401864 1.00000000 :BAN00010: 10 0.330133 0.456955 1.00000000 :BAN00011: 11 0.401279 0.563241 0.99981481 :BAN00012: 12 0.432256 0.564972 0.99844064 :BAN00013: 13 0.479255 0.591492 0.94735044 :BAN00014: 14 0.490338 0.725385 0.80416915 :BAN00015: 15 0.496468 0.727773 0.23593862 :BAN00016: 16 0.537382 0.744534 0.01428634 :BAN00017: 17 0.584795 1.245670 0.00000000 :BAN00018: 18 0.660764 1.252377 0.00000000 :BAN00019: 19 1.078941 1.499972 0.00000000 :BAN00020: 20 1.129712 1.499996 0.00000000 Energy to separate low and high energystates: -0.10572 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609737044 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6154 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1869 4.2021 0.0164 1.0557 2.1315 0.0000 0.8227 1.6335 1.7459 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3787 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2012 0.1945 0.3359 4.2015 0.4137 0.0162 0.4104 :VZZ001: EFG INSIDE SPHERE 1 = -1.435053 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103322 :SUM : SUM OF EIGENVALUES = -8.138197315 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.33 in Band of energy 0.57759 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.32670 in Band of energy 0.57759 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.33 in Band of energy 0.57759 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695078 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097370 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199644 -3.176552 1.00000000 :BAN00006: 6 -3.170403 -3.147608 1.00000000 :BAN00007: 7 -0.055717 0.326991 1.00000000 :BAN00008: 8 -0.027974 0.358760 1.00000000 :BAN00009: 9 0.315726 0.401864 1.00000000 :BAN00010: 10 0.330133 0.456955 1.00000000 :BAN00011: 11 0.401279 0.563241 0.99981481 :BAN00012: 12 0.432256 0.564972 0.99844064 :BAN00013: 13 0.479255 0.591492 0.94735044 :BAN00014: 14 0.490338 0.725385 0.80416915 :BAN00015: 15 0.496468 0.727773 0.23593862 :BAN00016: 16 0.537382 0.744534 0.01428634 :BAN00017: 17 0.584795 1.245670 0.00000000 :BAN00018: 18 0.660764 1.252377 0.00000000 :BAN00019: 19 1.078941 1.499972 0.00000000 :BAN00020: 20 1.129712 1.499996 0.00000000 Energy to separate low and high energystates: -0.10572 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609737044 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3762 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2109 3.2171 1.9339 0.0116 1.0628 2.1542 0.0000 0.5392 0.8189 0.5754 0.0000 0.0000 Q-s-low E-s-low 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 -3.1995 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2415 0.2254 0.4051 1.9333 0.4500 0.0116 0.4688 :VZZ001: EFG INSIDE SPHERE 1 = 0.424946 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896677 :SUM : SUM OF EIGENVALUES = -8.389832329 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.30590 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.43831 in Band of energy 0.30587 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.44 in Band of energy 0.30587 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047677245 Ry :2S 001: 2S -59.034784590 Ry :2PP001: 2P* -50.824981921 Ry :2P 001: 2P -49.910758308 Ry :3S 001: 3S -5.845995184 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047307418 Ry :2S 001: 2S -58.943288441 Ry :2PP001: 2P* -50.755650187 Ry :2P 001: 2P -49.839589738 Ry :3S 001: 3S -5.660628693 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 7.202869 0.000000 15215.148843 15222.351712 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.285 0.000 -255.698 -299.983 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.488014 DN = 0.520280 TOT = 1.008294 :NTO001: CHARGE SPHERE 1 UP = 13.614693 DN = 11.375725 TOT = 24.990419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.488640 DN = 0.520959 TOT = 1.009599 :OTO001: CHARGE SPHERE 1 UP = 13.614564 DN = 11.375837 TOT = 24.990401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0001255 DN = 0.0001422 TOT = 0.0002676 :DIS : CHARGE DISTANCE ( 0.000142 for atom 1 spin 2) 0.000535 ****************************************************** * 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 0.56147 RMS 6.307E-05 , 1.113E-02 % :CHARG: CLM CHARGE /ATOM 89.67794 RMS 3.921E-02 , 1.749E-03 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 5 3.59E-02 7.72E-01 5.64E-01 3.08E-01 2.50E-01 2.21E-01 2.55E-01 7.20E-01 6 3.64E-02 6.88E-01 4.62E-01 3.69E-01 2.50E-01 3.08E-01 2.77E-01 6.48E-01 7 5.84E-02 6.39E-01 3.49E-01 6.26E-01 9.78E-01 3.69E-01 2.31E-01 5.83E-01 8 1.25E-01 3.98E-01 1.27E-01 1.68E+00 9.80E-01 6.26E-01 2.54E-01 6.18E-01 9 1.80E-01 5.69E-01 3.96E-01 1.57E+00 1.33E+00 8.59E-01 1.43E-01 6.18E-01 10 2.66E-01 1.12E+00 3.92E-01 1.65E+00 1.02E+00 5.52E-01 5.23E-02 6.18E-01 11 2.95E-01 5.01E-01 6.49E-01 1.73E+00 1.15E+00 5.37E-01 5.49E-02 7.78E-01 12 3.00E-01 7.66E-02 1.25E-01 3.57E+00 1.11E+00 8.79E-01 4.31E-02 1.00E+00 13 3.00E-01 -1.00E+00 6.67E-01 -1.00E+01 1.00E+00 8.11E-01 3.11E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9656E+00 0.7194E+00 0.1196E+01 0.9975E+00 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : SLambda= 0.6523573 Max 0.6523573 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 4.064685E+00 0.000000E+00 4.067486E+00 4.087527E+00 6.738381E+00 0.000000E+00 2 2.975019E+00 0.000000E+00 2.705705E+00 3.382232E+00 5.322877E+00 0.000000E+00 3 5.857942E-01 0.000000E+00 6.769314E-01 5.116874E-01 8.943726E-01 0.000000E+00 4 8.893480E-03 0.000000E+00 8.412002E-03 1.436810E-02 1.980646E-02 0.000000E+00 5 1.753023E-03 0.000000E+00 4.627030E-04 4.183204E-03 6.056005E-03 0.000000E+00 6 6.008412E-07 0.000000E+00 2.705534E-07 1.431809E-06 1.832464E-06 0.000000E+00 7 1.353658E-09 0.000000E+00 1.799596E-08 3.167986E-08 7.912154E-09 0.000000E+00 8 2.340811E-08 0.000000E+00 2.326671E-10 7.164578E-09 4.800232E-08 0.000000E+00 :INFO : Singular value 6.740E+00 Weight 1.000E+00 Projection 9.647E-06 :INFO : Singular value 5.322E+00 Weight 1.000E+00 Projection 3.871E-05 :INFO : Singular value 8.944E-01 Weight 1.000E+00 Projection -6.438E-04 :INFO : Singular value 1.981E-02 Weight 9.996E-01 Projection -1.142E-02 :INFO : Singular value 6.056E-03 Weight 9.955E-01 Projection 2.196E-02 :INFO : Singular value 1.834E-06 Weight 2.012E-05 Projection 2.331E-06 :INFO : Singular value 4.807E-08 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 7.896E-09 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 5.00/8 = 62.44 % :TRUST: Step 3.84E+00 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 32.49 RED 0.48 PRED 0.67 NEXT 0.13 :DIRP : |MSR1|= 1.007E-03 |PRATT|= 1.015E-03 ANGLE= 2.9 DEGREES :DIRQ : |MSR1|= 1.717E-03 |PRATT|= 1.569E-03 ANGLE= 4.2 DEGREES :DIRT : |MSR1|= 1.990E-03 |PRATT|= 1.868E-03 ANGLE= 4.6 DEGREES :MIX : MSD1 REGULARIZATION: 4.09E-04 GREED: 0.3000 Newton 1.00 1.065 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488637 DN = 0.520943 TOT = 1.009580 :CTO001: CHARGE SPHERE 1 UP = 13.614706 DN = 11.375714 TOT = 24.990420 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03231 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23899 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.28717091E-02 1.300E-06 1.280E-06 :PUP002: 0 -1 -1 3.16668263E-03 3.929E-07 1.831E-07 :PUP003: -1 0 -1 3.18220914E-03 2.995E-08 1.638E-07 :PUP004: 0 0 -2 -6.01151608E-03 -1.647E-06 -1.655E-06 :PUP005: 1 -1 -2 -3.92729471E-03 -3.077E-06 -3.059E-06 :PUP006: -1 -1 -2 -7.89025675E-03 -4.343E-06 -4.399E-06 :PUP007: -1 1 -2 -3.92474771E-03 -1.682E-06 -1.596E-06 :PUP008: 0 -2 -2 -1.68939087E-03 -1.919E-06 -1.958E-06 :PUP009: -2 0 -2 -1.65970655E-03 -9.622E-07 -8.757E-07 :PUP010: 0 -1 -3 -8.48258919E-04 -9.800E-07 -9.920E-07 :PUP011: -1 0 -3 -8.19579371E-04 -2.738E-07 -1.846E-07 :PUP012: 2 -2 -2 -2.19478350E-06 5.218E-08 8.986E-08 :PDN001: 0 0 0 2.09846223E-02 -9.108E-07 -8.694E-07 :PDN002: 0 -1 -1 -5.62020187E-04 -3.382E-06 -3.616E-06 :PDN003: -1 0 -1 -4.90542547E-04 8.495E-07 9.370E-07 :PDN004: 0 0 -2 -5.15373477E-03 -7.333E-07 -6.677E-07 :PDN005: 1 -1 -2 -1.87442673E-03 -3.049E-06 -3.096E-06 :PDN006: -1 -1 -2 -3.62659584E-03 1.927E-06 1.972E-06 :PDN007: -1 1 -2 -1.86178624E-03 1.048E-07 5.705E-08 :PDN008: 0 -2 -2 -7.23969353E-04 7.574E-08 1.172E-07 :PDN009: -2 0 -2 -7.61476131E-04 1.621E-08 -1.736E-08 :PDN010: 0 -1 -3 -1.49958669E-03 -1.579E-08 9.750E-08 :PDN011: -1 0 -3 -1.53459908E-03 -5.392E-07 -5.014E-07 :PDN012: 2 -2 -2 6.53630638E-05 2.659E-08 2.382E-08 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15849037 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 = 0.55735E+00 :EFG001: EFG = -0.99355 *10**21 V / m**2 V20 TOT/SRF= -0.86044 -0.00221 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 0.49678 0.00000 0.00000 0.49678 0.00000 0.00000 0.00000 0.49678 0.00000 0.00000 0.49678 0.00000 0.00000 0.00000 -0.99355 0.00000 0.00000 -0.99355 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 0.3747959E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3126958E-03 :DEN : DENSITY INTEGRAL = -1069.96940296 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71287 -0.71287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45058 -0.71287 -0.73771 v5,v5c,v5x -1.45058 -0.71287 -0.73771 :VZERY:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :VZERX:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.3883 E(BOTTOM)= -3.434 E(TOP)= -3.343 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.4022 E(BOTTOM)= 0.145 E(TOP)= 0.659 0 1 127 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3694362 -3.3693911 -3.3619897 -0.0553444 0.3920160 :EIG00006: 0.3924503 0.4034542 0.4905640 0.4905664 2.3228926 :EIG00011: 2.3234696 2.3249900 2.8558461 2.8562090 2.8979995 :EIG00016: 2.9275787 2.9284283 3.3895069 3.3911508 3.3939110 :EIG00021: 4.2028766 5.1775225 5.1785009 5.1795168 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.2099 E(BOTTOM)= -3.259 E(TOP)= -3.161 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.5555 E(BOTTOM)= 0.273 E(TOP)= 0.838 0 1 129 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1899689 -3.1899192 -3.1799631 -0.0275909 0.5350535 :EIG00006: 0.5355098 0.5360356 0.6664569 0.6664744 2.3324822 :EIG00011: 2.3346762 2.3360024 2.8835233 2.8838919 2.9653936 :EIG00016: 2.9849883 2.9874449 3.4284720 3.4297059 3.4337465 :EIG00021: 4.2408932 5.2332214 5.2341467 5.2355742 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4168638 -3.3861800 -3.3281853 -3.2061332 -3.1765306 -3.1476257 -0.0553444 -0.0275909 0.3911708 0.3925910 0.4036373 0.4902228 0.4902348 0.5340480 0.5356964 0.5377280 0.6665401 0.6666783 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695247 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097710 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199619 -3.176525 1.00000000 :BAN00006: 6 -3.170398 -3.147603 1.00000000 :BAN00007: 7 -0.055713 0.326999 1.00000000 :BAN00008: 8 -0.027962 0.358766 1.00000000 :BAN00009: 9 0.315736 0.401880 1.00000000 :BAN00010: 10 0.330117 0.456963 1.00000000 :BAN00011: 11 0.401263 0.563249 0.99981441 :BAN00012: 12 0.432260 0.564980 0.99844114 :BAN00013: 13 0.479251 0.591477 0.94735592 :BAN00014: 14 0.490339 0.725401 0.80417327 :BAN00015: 15 0.496472 0.727794 0.23594412 :BAN00016: 16 0.537397 0.744541 0.01427113 :BAN00017: 17 0.584809 1.245672 0.00000000 :BAN00018: 18 0.660778 1.252384 0.00000000 :BAN00019: 19 1.078942 1.499974 0.00000000 :BAN00020: 20 1.129738 1.499999 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609770987 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6155 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1869 4.2022 0.0164 1.0557 2.1315 0.0000 0.8227 1.6335 1.7459 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3787 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2012 0.1945 0.3359 4.2016 0.4137 0.0162 0.4104 :VZZ001: EFG INSIDE SPHERE 1 = -1.433251 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103369 :SUM : SUM OF EIGENVALUES = -8.138183000 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.32 in Band of energy 0.57751 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.32451 in Band of energy 0.57751 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.32 in Band of energy 0.57751 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695247 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097710 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199619 -3.176525 1.00000000 :BAN00006: 6 -3.170398 -3.147603 1.00000000 :BAN00007: 7 -0.055713 0.326999 1.00000000 :BAN00008: 8 -0.027962 0.358766 1.00000000 :BAN00009: 9 0.315736 0.401880 1.00000000 :BAN00010: 10 0.330117 0.456963 1.00000000 :BAN00011: 11 0.401263 0.563249 0.99981441 :BAN00012: 12 0.432260 0.564980 0.99844114 :BAN00013: 13 0.479251 0.591477 0.94735592 :BAN00014: 14 0.490339 0.725401 0.80417327 :BAN00015: 15 0.496472 0.727794 0.23594412 :BAN00016: 16 0.537397 0.744541 0.01427113 :BAN00017: 17 0.584809 1.245672 0.00000000 :BAN00018: 18 0.660778 1.252384 0.00000000 :BAN00019: 19 1.078942 1.499974 0.00000000 :BAN00020: 20 1.129738 1.499999 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609770987 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3762 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2109 3.2171 1.9338 0.0116 1.0628 2.1542 0.0000 0.5392 0.8189 0.5754 0.0000 0.0000 Q-s-low E-s-low 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 -3.1995 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2415 0.2254 0.4051 1.9332 0.4500 0.0116 0.4688 :VZZ001: EFG INSIDE SPHERE 1 = 0.426505 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896629 :SUM : SUM OF EIGENVALUES = -8.389766645 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.30591 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.43821 in Band of energy 0.30588 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.44 in Band of energy 0.30588 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047706900 Ry :2S 001: 2S -59.034797270 Ry :2PP001: 2P* -50.824996164 Ry :2P 001: 2P -49.910772408 Ry :3S 001: 3S -5.845998924 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047337208 Ry :2S 001: 2S -58.943291710 Ry :2PP001: 2P* -50.755657401 Ry :2P 001: 2P -49.839596612 Ry :3S 001: 3S -5.660612606 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 7.202881 0.000000 15215.149341 15222.352222 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.290 0.000 -255.725 -300.015 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.488011 DN = 0.520278 TOT = 1.008289 :NTO001: CHARGE SPHERE 1 UP = 13.614743 DN = 11.375680 TOT = 24.990423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.488637 DN = 0.520943 TOT = 1.009580 :OTO001: CHARGE SPHERE 1 UP = 13.614706 DN = 11.375714 TOT = 24.990420 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000516 DN = 0.0000412 TOT = 0.0000929 :DIS : CHARGE DISTANCE ( 0.000052 for atom 1 spin 1) 0.000186 ****************************************************** * 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 0.56148 RMS 2.804E-06 , 4.946E-04 % :CHARG: CLM CHARGE /ATOM 89.67793 RMS 5.057E-03 , 2.257E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 6 3.64E-02 6.88E-01 4.62E-01 3.69E-01 2.50E-01 3.08E-01 2.77E-01 6.48E-01 7 5.84E-02 6.39E-01 3.49E-01 6.26E-01 9.78E-01 3.69E-01 2.31E-01 5.83E-01 8 1.25E-01 3.98E-01 1.27E-01 1.68E+00 9.80E-01 6.26E-01 2.54E-01 6.18E-01 9 1.80E-01 5.69E-01 3.96E-01 1.57E+00 1.33E+00 8.59E-01 1.43E-01 6.18E-01 10 2.66E-01 1.12E+00 3.92E-01 1.65E+00 1.02E+00 5.52E-01 5.23E-02 6.18E-01 11 2.95E-01 5.01E-01 6.49E-01 1.73E+00 1.15E+00 5.37E-01 5.49E-02 7.78E-01 12 3.00E-01 7.66E-02 1.25E-01 3.57E+00 1.11E+00 8.79E-01 4.31E-02 1.00E+00 13 3.00E-01 4.79E-01 6.67E-01 3.84E+00 6.52E-01 8.11E-01 3.11E-03 1.00E+00 14 3.00E-01 -1.00E+00 1.28E-01 -1.00E+01 1.00E+00 1.07E+00 1.99E-03 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.9863E+00 0.8980E+00 0.1577E+01 0.9863E+00 :INFO : Number of Memory Steps 8 Skipping 5 :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 3.337319E+00 0.000000E+00 3.302186E+00 3.501282E+00 6.815107E+00 0.000000E+00 2 2.706266E+00 0.000000E+00 2.576314E+00 2.874131E+00 5.596871E+00 0.000000E+00 3 1.457826E+00 0.000000E+00 1.604445E+00 1.338159E+00 2.800999E+00 0.000000E+00 4 2.878821E-01 0.000000E+00 2.982582E-01 2.761335E-01 5.655741E-01 0.000000E+00 5 2.595145E-03 0.000000E+00 6.305998E-04 1.029175E-02 1.333264E-02 0.000000E+00 6 4.137767E-06 0.000000E+00 5.789523E-06 3.155485E-06 7.253388E-06 0.000000E+00 7 4.587249E-08 0.000000E+00 3.062076E-08 1.006205E-07 1.542729E-07 0.000000E+00 8 2.340006E-08 0.000000E+00 1.354543E-08 2.760604E-08 5.144853E-08 0.000000E+00 :INFO : Singular value 6.819E+00 Weight 1.000E+00 Projection -2.265E-05 :INFO : Singular value 5.594E+00 Weight 1.000E+00 Projection 8.943E-06 :INFO : Singular value 2.801E+00 Weight 1.000E+00 Projection 9.735E-07 :INFO : Singular value 5.656E-01 Weight 1.000E+00 Projection 2.293E-05 :INFO : Singular value 1.333E-02 Weight 9.993E-01 Projection 6.967E-04 :INFO : Singular value 7.268E-06 Weight 4.307E-04 Projection 4.582E-05 :INFO : Singular value 1.546E-07 Weight 0.000E+00 Projection 0.000E+00 :INFO : Singular value 5.122E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 5.00/8 = 62.50 % :TRUST: Step 1.76E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 36.92 RED 0.11 PRED 0.13 NEXT 0.91 :DIRP : |MSR1|= 1.928E-05 |PRATT|= 5.127E-05 ANGLE= 34.6 DEGREES :DIRQ : |MSR1|= 6.102E-05 |PRATT|= 2.024E-04 ANGLE= 11.5 DEGREES :DIRT : |MSR1|= 6.400E-05 |PRATT|= 2.088E-04 ANGLE= 14.8 DEGREES :MIX : MSE1 REGULARIZATION: 3.50E-04 GREED: 0.3000 Newton 1.00 0.307 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488636 DN = 0.520943 TOT = 1.009579 :CTO001: CHARGE SPHERE 1 UP = 13.614717 DN = 11.375703 TOT = 24.990421 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03231 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23901 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.28717048E-02 -4.290E-09 -6.740E-08 :PUP002: 0 -1 -1 3.16670232E-03 1.968E-08 9.861E-08 :PUP003: -1 0 -1 3.18221137E-03 2.237E-09 1.741E-08 :PUP004: 0 0 -2 -6.01153967E-03 -2.360E-08 -2.790E-08 :PUP005: 1 -1 -2 -3.92733726E-03 -4.255E-08 -6.166E-08 :PUP006: -1 -1 -2 -7.89029451E-03 -3.776E-08 -5.486E-09 :PUP007: -1 1 -2 -3.92474854E-03 -8.254E-10 3.125E-08 :PUP008: 0 -2 -2 -1.68941297E-03 -2.210E-08 -2.026E-08 :PUP009: -2 0 -2 -1.65969977E-03 6.775E-09 3.483E-08 :PUP010: 0 -1 -3 -8.48271092E-04 -1.217E-08 -1.857E-08 :PUP011: -1 0 -3 -8.19570708E-04 8.663E-09 1.915E-08 :PUP012: 2 -2 -2 -2.18914002E-06 5.643E-09 1.298E-08 :PDN001: 0 0 0 2.09846019E-02 -2.039E-08 -6.673E-08 :PDN002: 0 -1 -1 -5.62121403E-04 -1.012E-07 -1.950E-07 :PDN003: -1 0 -1 -4.90555656E-04 -1.311E-08 -5.717E-08 :PDN004: 0 0 -2 -5.15369679E-03 3.798E-08 1.434E-07 :PDN005: 1 -1 -2 -1.87444357E-03 -1.683E-08 3.509E-08 :PDN006: -1 -1 -2 -3.62657009E-03 2.575E-08 1.485E-08 :PDN007: -1 1 -2 -1.86178187E-03 4.374E-09 1.421E-08 :PDN008: 0 -2 -2 -7.23964887E-04 4.466E-09 3.903E-09 :PDN009: -2 0 -2 -7.61471881E-04 4.250E-09 1.502E-08 :PDN010: 0 -1 -3 -1.49955707E-03 2.962E-08 8.134E-08 :PDN011: -1 0 -3 -1.53457362E-03 2.545E-08 9.244E-08 :PDN012: 2 -2 -2 6.53637118E-05 6.480E-10 2.141E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15848883 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 = 0.55735E+00 :EFG001: EFG = -0.99319 *10**21 V / m**2 V20 TOT/SRF= -0.86013 -0.00221 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 0.49659 0.00000 0.00000 0.49659 0.00000 0.00000 0.00000 0.49659 0.00000 0.00000 0.49659 0.00000 0.00000 0.00000 -0.99319 0.00000 0.00000 -0.99319 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 0.3747938E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3126896E-03 :DEN : DENSITY INTEGRAL = -1069.96943032 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71287 -0.71287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45058 -0.71287 -0.73771 v5,v5c,v5x -1.45058 -0.71287 -0.73771 :VZERY:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :VZERX:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.3883 E(BOTTOM)= -3.434 E(TOP)= -3.343 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.4022 E(BOTTOM)= 0.145 E(TOP)= 0.659 0 1 123 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3694361 -3.3693911 -3.3619906 -0.0553446 0.3920157 :EIG00006: 0.3924501 0.4034534 0.4905639 0.4905663 2.3228926 :EIG00011: 2.3234694 2.3249899 2.8558460 2.8562089 2.8979994 :EIG00016: 2.9275787 2.9284281 3.3895069 3.3911505 3.3939109 :EIG00021: 4.2028765 5.1775223 5.1785006 5.1795165 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.2099 E(BOTTOM)= -3.259 E(TOP)= -3.161 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.5555 E(BOTTOM)= 0.273 E(TOP)= 0.838 0 1 127 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1899670 -3.1899173 -3.1799622 -0.0275909 0.5350551 :EIG00006: 0.5355112 0.5360366 0.6664579 0.6664754 2.3324822 :EIG00011: 2.3346760 2.3360023 2.8835233 2.8838918 2.9653939 :EIG00016: 2.9849886 2.9874450 3.4284722 3.4297063 3.4337469 :EIG00021: 4.2408933 5.2332215 5.2341470 5.2355745 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4168640 -3.3861799 -3.3281857 -3.2061317 -3.1765289 -3.1476243 -0.0553445 -0.0275908 0.3911706 0.3925908 0.4036365 0.4902227 0.4902347 0.5340493 0.5356978 0.5377292 0.6665412 0.6666793 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695239 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097711 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199618 -3.176523 1.00000000 :BAN00006: 6 -3.170397 -3.147602 1.00000000 :BAN00007: 7 -0.055713 0.326999 1.00000000 :BAN00008: 8 -0.027961 0.358766 1.00000000 :BAN00009: 9 0.315735 0.401880 1.00000000 :BAN00010: 10 0.330117 0.456964 1.00000000 :BAN00011: 11 0.401262 0.563249 0.99981443 :BAN00012: 12 0.432261 0.564980 0.99844128 :BAN00013: 13 0.479252 0.591477 0.94735661 :BAN00014: 14 0.490339 0.725403 0.80417341 :BAN00015: 15 0.496473 0.727796 0.23594454 :BAN00016: 16 0.537398 0.744542 0.01426973 :BAN00017: 17 0.584810 1.245672 0.00000000 :BAN00018: 18 0.660779 1.252384 0.00000000 :BAN00019: 19 1.078941 1.499973 0.00000000 :BAN00020: 20 1.129739 1.499999 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609771076 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6155 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1869 4.2022 0.0164 1.0557 2.1315 0.0000 0.8227 1.6335 1.7459 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3787 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2012 0.1945 0.3359 4.2016 0.4137 0.0162 0.4104 :VZZ001: EFG INSIDE SPHERE 1 = -1.433182 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103376 :SUM : SUM OF EIGENVALUES = -8.138182856 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.32 in Band of energy 0.57751 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.32451 in Band of energy 0.57751 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.32 in Band of energy 0.57751 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695239 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097711 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199618 -3.176523 1.00000000 :BAN00006: 6 -3.170397 -3.147602 1.00000000 :BAN00007: 7 -0.055713 0.326999 1.00000000 :BAN00008: 8 -0.027961 0.358766 1.00000000 :BAN00009: 9 0.315735 0.401880 1.00000000 :BAN00010: 10 0.330117 0.456964 1.00000000 :BAN00011: 11 0.401262 0.563249 0.99981443 :BAN00012: 12 0.432261 0.564980 0.99844128 :BAN00013: 13 0.479252 0.591477 0.94735661 :BAN00014: 14 0.490339 0.725403 0.80417341 :BAN00015: 15 0.496473 0.727796 0.23594454 :BAN00016: 16 0.537398 0.744542 0.01426973 :BAN00017: 17 0.584810 1.245672 0.00000000 :BAN00018: 18 0.660779 1.252384 0.00000000 :BAN00019: 19 1.078941 1.499973 0.00000000 :BAN00020: 20 1.129739 1.499999 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609771076 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3762 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2109 3.2171 1.9338 0.0116 1.0628 2.1542 0.0000 0.5392 0.8189 0.5754 0.0000 0.0000 Q-s-low E-s-low 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 -3.1995 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2415 0.2254 0.4051 1.9332 0.4500 0.0116 0.4688 :VZZ001: EFG INSIDE SPHERE 1 = 0.426552 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896624 :SUM : SUM OF EIGENVALUES = -8.389761818 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.30591 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.43821 in Band of energy 0.30588 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.44 in Band of energy 0.30588 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047703870 Ry :2S 001: 2S -59.034795981 Ry :2PP001: 2P* -50.824994596 Ry :2P 001: 2P -49.910770864 Ry :3S 001: 3S -5.845999166 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047334194 Ry :2S 001: 2S -58.943289479 Ry :2PP001: 2P* -50.755655128 Ry :2P 001: 2P -49.839594344 Ry :3S 001: 3S -5.660610958 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 7.202884 0.000000 15215.149305 15222.352189 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.291 0.000 -255.728 -300.019 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.488011 DN = 0.520279 TOT = 1.008290 :NTO001: CHARGE SPHERE 1 UP = 13.614747 DN = 11.375676 TOT = 24.990422 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.488636 DN = 0.520943 TOT = 1.009579 :OTO001: CHARGE SPHERE 1 UP = 13.614717 DN = 11.375703 TOT = 24.990421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000416 DN = 0.0000338 TOT = 0.0000753 :DIS : CHARGE DISTANCE ( 0.000042 for atom 1 spin 1) 0.000151 ****************************************************** * 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 0.56148 RMS 2.072E-06 , 3.656E-04 % :CHARG: CLM CHARGE /ATOM 89.67793 RMS 4.167E-03 , 1.860E-04 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 7 5.84E-02 6.39E-01 3.49E-01 6.26E-01 9.78E-01 3.69E-01 2.31E-01 5.83E-01 8 1.25E-01 3.98E-01 1.27E-01 1.68E+00 9.80E-01 6.26E-01 2.54E-01 6.18E-01 9 1.80E-01 5.69E-01 3.96E-01 1.57E+00 1.33E+00 8.59E-01 1.43E-01 6.18E-01 10 2.66E-01 1.12E+00 3.92E-01 1.65E+00 1.02E+00 5.52E-01 5.23E-02 6.18E-01 11 2.95E-01 5.01E-01 6.49E-01 1.73E+00 1.15E+00 5.37E-01 5.49E-02 7.78E-01 12 3.00E-01 7.66E-02 1.25E-01 3.57E+00 1.11E+00 8.79E-01 4.31E-02 1.00E+00 13 3.00E-01 4.79E-01 6.67E-01 3.84E+00 6.52E-01 8.11E-01 3.11E-03 1.00E+00 14 3.00E-01 1.07E-01 1.28E-01 1.76E+01 1.00E+00 1.07E+00 1.99E-03 1.00E+00 15 3.00E-01 -1.00E+00 9.08E-01 -1.00E+01 1.00E+00 3.07E-01 6.40E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1059E+01 0.8970E+00 0.1618E+01 0.1076E+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : SLambda= 0.6604159 Max 0.6604159 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.441134E+00 0.000000E+00 3.481865E+00 3.692279E+00 5.951659E+00 0.000000E+00 2 2.031720E+00 0.000000E+00 2.154669E+00 2.045852E+00 3.387032E+00 0.000000E+00 3 1.530582E+00 0.000000E+00 1.841747E+00 1.348713E+00 2.358217E+00 0.000000E+00 4 9.728569E-01 0.000000E+00 1.233277E+00 6.887639E-01 1.342006E+00 0.000000E+00 5 2.423741E-01 0.000000E+00 2.570357E-01 2.200482E-01 3.842816E-01 0.000000E+00 6 1.146474E-03 0.000000E+00 2.908911E-04 4.343733E-03 5.299193E-03 0.000000E+00 7 8.712083E-08 0.000000E+00 3.601193E-08 2.707630E-07 3.253120E-07 0.000000E+00 8 2.114232E-08 0.000000E+00 1.497547E-08 2.521388E-08 3.940028E-08 0.000000E+00 :INFO : Singular value 5.952E+00 Weight 1.000E+00 Projection -3.082E-05 :INFO : Singular value 3.388E+00 Weight 1.000E+00 Projection 4.568E-06 :INFO : Singular value 2.359E+00 Weight 1.000E+00 Projection -4.486E-05 :INFO : Singular value 1.341E+00 Weight 1.000E+00 Projection -1.749E-04 :INFO : Singular value 3.843E-01 Weight 1.000E+00 Projection 1.526E-04 :INFO : Singular value 5.299E-03 Weight 9.952E-01 Projection -4.107E-05 :INFO : Singular value 3.257E-07 Weight 0.000E+00 Projection -0.000E+00 :INFO : Singular value 3.935E-08 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 6.00/8 = 74.94 % :TRUST: Step 1.07E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 43.34 RED 0.82 PRED 0.91 NEXT 0.15 :DIRP : |MSR1|= 6.120E-05 |PRATT|= 4.449E-05 ANGLE= 22.9 DEGREES :DIRQ : |MSR1|= 2.690E-04 |PRATT|= 1.668E-04 ANGLE= 4.4 DEGREES :DIRT : |MSR1|= 2.759E-04 |PRATT|= 1.726E-04 ANGLE= 7.2 DEGREES :MIX : MSD1 REGULARIZATION: 3.69E-04 GREED: 0.3000 Newton 1.00 1.598 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488634 DN = 0.520946 TOT = 1.009579 :CTO001: CHARGE SPHERE 1 UP = 13.614764 DN = 11.375657 TOT = 24.990421 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03231 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23911 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.28716605E-02 -4.430E-08 -5.935E-08 :PUP002: 0 -1 -1 3.16686297E-03 1.607E-07 9.019E-08 :PUP003: -1 0 -1 3.18223154E-03 2.016E-08 1.870E-08 :PUP004: 0 0 -2 -6.01156100E-03 -2.133E-08 -8.964E-09 :PUP005: 1 -1 -2 -3.92737592E-03 -3.866E-08 -2.316E-08 :PUP006: -1 -1 -2 -7.89025619E-03 3.832E-08 2.953E-08 :PUP007: -1 1 -2 -3.92470786E-03 4.067E-08 2.982E-08 :PUP008: 0 -2 -2 -1.68941369E-03 -7.209E-10 6.095E-10 :PUP009: -2 0 -2 -1.65965988E-03 3.989E-08 2.624E-08 :PUP010: 0 -1 -3 -8.48291073E-04 -1.998E-08 -1.030E-08 :PUP011: -1 0 -3 -8.19563562E-04 7.147E-09 5.753E-09 :PUP012: 2 -2 -2 -2.17702145E-06 1.212E-08 7.495E-09 :PDN001: 0 0 0 2.09845947E-02 -7.200E-09 -3.598E-08 :PDN002: 0 -1 -1 -5.62304018E-04 -1.826E-07 -1.086E-07 :PDN003: -1 0 -1 -4.90667856E-04 -1.122E-07 -6.266E-08 :PDN004: 0 0 -2 -5.15350224E-03 1.945E-07 1.198E-07 :PDN005: 1 -1 -2 -1.87436111E-03 8.246E-08 5.398E-08 :PDN006: -1 -1 -2 -3.62657796E-03 -7.873E-09 -8.948E-09 :PDN007: -1 1 -2 -1.86177235E-03 9.518E-09 1.072E-08 :PDN008: 0 -2 -2 -7.23966668E-04 -1.781E-09 -1.770E-09 :PDN009: -2 0 -2 -7.61462050E-04 9.831E-09 1.025E-08 :PDN010: 0 -1 -3 -1.49946711E-03 8.996E-08 5.648E-08 :PDN011: -1 0 -3 -1.53446306E-03 1.106E-07 7.273E-08 :PDN012: 2 -2 -2 6.53634905E-05 -2.213E-10 8.151E-10 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15848878 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 = 0.55735E+00 :EFG001: EFG = -0.99211 *10**21 V / m**2 V20 TOT/SRF= -0.85919 -0.00221 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 0.49605 0.00000 0.00000 0.49605 0.00000 0.00000 0.00000 0.49605 0.00000 0.00000 0.49605 0.00000 0.00000 0.00000 -0.99211 0.00000 0.00000 -0.99211 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 0.3747846E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3126653E-03 :DEN : DENSITY INTEGRAL = -1069.96952673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71287 -0.71287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45058 -0.71287 -0.73771 v5,v5c,v5x -1.45058 -0.71287 -0.73771 :VZERY:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :VZERX:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.3883 E(BOTTOM)= -3.434 E(TOP)= -3.343 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.4022 E(BOTTOM)= 0.145 E(TOP)= 0.659 0 1 127 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3694369 -3.3693918 -3.3619945 -0.0553449 0.3920141 :EIG00006: 0.3924484 0.4034498 0.4905628 0.4905653 2.3228926 :EIG00011: 2.3234691 2.3249897 2.8558460 2.8562087 2.8979987 :EIG00016: 2.9275784 2.9284274 3.3895066 3.3911498 3.3939103 :EIG00021: 4.2028759 5.1775214 5.1784997 5.1795154 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.2099 E(BOTTOM)= -3.259 E(TOP)= -3.161 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5555 E(BOTTOM)= 0.273 E(TOP)= 0.838 0 1 128 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1899597 -3.1899100 -3.1799587 -0.0275909 0.5350611 :EIG00006: 0.5355170 0.5360402 0.6664618 0.6664793 2.3324818 :EIG00011: 2.3346754 2.3360016 2.8835229 2.8838914 2.9653953 :EIG00016: 2.9849898 2.9874455 3.4284731 3.4297079 3.4337485 :EIG00021: 4.2408938 5.2332219 5.2341480 5.2355755 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4168655 -3.3861803 -3.3281880 -3.2061265 -3.1765224 -3.1476191 -0.0553449 -0.0275908 0.3911690 0.3925891 0.4036330 0.4902217 0.4902336 0.5340544 0.5357034 0.5377338 0.6665451 0.6666832 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695207 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097655 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199612 -3.176517 1.00000000 :BAN00006: 6 -3.170392 -3.147597 1.00000000 :BAN00007: 7 -0.055713 0.326998 1.00000000 :BAN00008: 8 -0.027961 0.358768 1.00000000 :BAN00009: 9 0.315734 0.401879 1.00000000 :BAN00010: 10 0.330114 0.456967 1.00000000 :BAN00011: 11 0.401259 0.563247 0.99981453 :BAN00012: 12 0.432263 0.564978 0.99844192 :BAN00013: 13 0.479252 0.591473 0.94735962 :BAN00014: 14 0.490338 0.725409 0.80417392 :BAN00015: 15 0.496476 0.727803 0.23594626 :BAN00016: 16 0.537403 0.744547 0.01426374 :BAN00017: 17 0.584814 1.245672 0.00000000 :BAN00018: 18 0.660783 1.252383 0.00000000 :BAN00019: 19 1.078940 1.499973 0.00000000 :BAN00020: 20 1.129742 1.499991 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609765502 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6155 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1869 4.2022 0.0164 1.0557 2.1315 0.0000 0.8227 1.6335 1.7459 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3787 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2012 0.1945 0.3359 4.2016 0.4137 0.0162 0.4104 :VZZ001: EFG INSIDE SPHERE 1 = -1.432898 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103393 :SUM : SUM OF EIGENVALUES = -8.138186615 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.32 in Band of energy 0.57750 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.32451 in Band of energy 0.57750 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.32 in Band of energy 0.57750 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695207 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097655 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199612 -3.176517 1.00000000 :BAN00006: 6 -3.170392 -3.147597 1.00000000 :BAN00007: 7 -0.055713 0.326998 1.00000000 :BAN00008: 8 -0.027961 0.358768 1.00000000 :BAN00009: 9 0.315734 0.401879 1.00000000 :BAN00010: 10 0.330114 0.456967 1.00000000 :BAN00011: 11 0.401259 0.563247 0.99981453 :BAN00012: 12 0.432263 0.564978 0.99844192 :BAN00013: 13 0.479252 0.591473 0.94735962 :BAN00014: 14 0.490338 0.725409 0.80417392 :BAN00015: 15 0.496476 0.727803 0.23594626 :BAN00016: 16 0.537403 0.744547 0.01426374 :BAN00017: 17 0.584814 1.245672 0.00000000 :BAN00018: 18 0.660783 1.252383 0.00000000 :BAN00019: 19 1.078940 1.499973 0.00000000 :BAN00020: 20 1.129742 1.499991 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609765502 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3762 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2109 3.2171 1.9338 0.0116 1.0628 2.1542 0.0000 0.5392 0.8189 0.5754 0.0000 0.0000 Q-s-low E-s-low 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 -3.1995 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2415 0.2254 0.4051 1.9332 0.4500 0.0116 0.4688 :VZZ001: EFG INSIDE SPHERE 1 = 0.426731 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896608 :SUM : SUM OF EIGENVALUES = -8.389744875 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.30591 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.43823 in Band of energy 0.30588 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.44 in Band of energy 0.30588 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047692051 Ry :2S 001: 2S -59.034791566 Ry :2PP001: 2P* -50.824988996 Ry :2P 001: 2P -49.910765366 Ry :3S 001: 3S -5.846000991 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047322437 Ry :2S 001: 2S -58.943281009 Ry :2PP001: 2P* -50.755646487 Ry :2P 001: 2P -49.839585720 Ry :3S 001: 3S -5.660604679 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 7.202891 0.000000 15215.149163 15222.352054 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.296 0.000 -255.738 -300.034 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.488010 DN = 0.520281 TOT = 1.008291 :NTO001: CHARGE SPHERE 1 UP = 13.614764 DN = 11.375657 TOT = 24.990421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.488634 DN = 0.520946 TOT = 1.009579 :OTO001: CHARGE SPHERE 1 UP = 13.614764 DN = 11.375657 TOT = 24.990421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000055 DN = 0.0000052 TOT = 0.0000107 :DIS : CHARGE DISTANCE ( 0.000005 for atom 1 spin 1) 0.000021 ****************************************************** * 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 0.56148 RMS 5.935E-07 , 1.047E-04 % :CHARG: CLM CHARGE /ATOM 89.67794 RMS 3.499E-04 , 1.561E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 8 1.25E-01 3.98E-01 1.27E-01 1.68E+00 9.80E-01 6.26E-01 2.54E-01 6.18E-01 9 1.80E-01 5.69E-01 3.96E-01 1.57E+00 1.33E+00 8.59E-01 1.43E-01 6.18E-01 10 2.66E-01 1.12E+00 3.92E-01 1.65E+00 1.02E+00 5.52E-01 5.23E-02 6.18E-01 11 2.95E-01 5.01E-01 6.49E-01 1.73E+00 1.15E+00 5.37E-01 5.49E-02 7.78E-01 12 3.00E-01 7.66E-02 1.25E-01 3.57E+00 1.11E+00 8.79E-01 4.31E-02 1.00E+00 13 3.00E-01 4.79E-01 6.67E-01 3.84E+00 6.52E-01 8.11E-01 3.11E-03 1.00E+00 14 3.00E-01 1.07E-01 1.28E-01 1.76E+01 1.00E+00 1.07E+00 1.99E-03 1.00E+00 15 3.00E-01 8.17E-01 9.08E-01 1.07E+01 6.60E-01 3.07E-01 6.40E-05 1.00E+00 16 3.00E-01 -1.00E+00 1.53E-01 -1.00E+01 1.00E+00 1.60E+00 2.76E-04 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1175E+01 0.9701E+00 0.1742E+01 0.1226E+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : SLambda= 0.6153980 Max 0.6153980 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.711349E+00 0.000000E+00 5.455671E+00 3.628245E+00 5.789897E+00 0.000000E+00 2 2.588850E+00 0.000000E+00 2.782328E+00 1.786145E+00 3.494316E+00 0.000000E+00 3 1.360350E+00 0.000000E+00 1.426425E+00 1.300841E+00 2.140121E+00 0.000000E+00 4 1.083679E+00 0.000000E+00 1.123845E+00 1.042385E+00 1.713124E+00 0.000000E+00 5 2.458112E-01 0.000000E+00 2.512623E-01 2.381415E-01 3.905832E-01 0.000000E+00 6 1.098622E-03 0.000000E+00 2.768959E-04 4.207049E-03 5.050422E-03 0.000000E+00 7 1.719930E-08 0.000000E+00 3.459850E-05 3.597905E-05 3.538146E-08 0.000000E+00 8 3.513988E-05 0.000000E+00 1.864484E-08 2.464927E-08 5.780168E-05 0.000000E+00 :INFO : Singular value 5.790E+00 Weight 1.000E+00 Projection 1.580E-06 :INFO : Singular value 3.498E+00 Weight 1.000E+00 Projection 1.054E-06 :INFO : Singular value 2.138E+00 Weight 1.000E+00 Projection -9.755E-07 :INFO : Singular value 1.713E+00 Weight 1.000E+00 Projection -1.272E-07 :INFO : Singular value 3.906E-01 Weight 1.000E+00 Projection 2.326E-07 :INFO : Singular value 5.050E-03 Weight 9.949E-01 Projection -4.577E-05 :INFO : Singular value 5.780E-05 Weight 2.475E-02 Projection -7.725E-05 :INFO : Singular value 3.538E-08 Weight 0.000E+00 Projection -0.000E+00 :RANK : ACTIVE 6.02/8 = 75.25 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 46.03 RED 0.11 PRED 0.15 NEXT 0.95 :DIRP : |MSR1|= 4.174E-06 |PRATT|= 1.353E-05 ANGLE= 6.7 DEGREES :DIRQ : |MSR1|= 5.253E-06 |PRATT|= 1.400E-05 ANGLE= 17.9 DEGREES :DIRT : |MSR1|= 6.709E-06 |PRATT|= 1.947E-05 ANGLE= 15.2 DEGREES :MIX : MSD1 REGULARIZATION: 3.63E-04 GREED: 0.3000 Newton 1.00 0.345 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488634 DN = 0.520946 TOT = 1.009579 :CTO001: CHARGE SPHERE 1 UP = 13.614764 DN = 11.375657 TOT = 24.990421 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03231 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23911 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.28716542E-02 -6.311E-09 -1.956E-08 :PUP002: 0 -1 -1 3.16685673E-03 -6.238E-09 -2.153E-08 :PUP003: -1 0 -1 3.18223933E-03 7.792E-09 2.677E-08 :PUP004: 0 0 -2 -6.01156235E-03 -1.349E-09 -4.016E-09 :PUP005: 1 -1 -2 -3.92737478E-03 1.138E-09 3.289E-09 :PUP006: -1 -1 -2 -7.89026132E-03 -5.127E-09 -1.911E-08 :PUP007: -1 1 -2 -3.92471401E-03 -6.143E-09 -2.068E-08 :PUP008: 0 -2 -2 -1.68941440E-03 -7.107E-10 -3.334E-09 :PUP009: -2 0 -2 -1.65966650E-03 -6.612E-09 -2.199E-08 :PUP010: 0 -1 -3 -8.48293491E-04 -2.418E-09 -8.153E-09 :PUP011: -1 0 -3 -8.19570776E-04 -7.215E-09 -2.321E-08 :PUP012: 2 -2 -2 -2.17803401E-06 -1.013E-09 -3.275E-09 :PDN001: 0 0 0 2.09845959E-02 1.149E-09 2.630E-09 :PDN002: 0 -1 -1 -5.62300797E-04 3.222E-09 1.397E-08 :PDN003: -1 0 -1 -4.90675852E-04 -7.997E-09 -2.039E-08 :PDN004: 0 0 -2 -5.15350437E-03 -2.121E-09 -1.034E-08 :PDN005: 1 -1 -2 -1.87436683E-03 -5.725E-09 -2.078E-08 :PDN006: -1 -1 -2 -3.62657496E-03 3.003E-09 9.375E-09 :PDN007: -1 1 -2 -1.86177115E-03 1.193E-09 2.966E-09 :PDN008: 0 -2 -2 -7.23967979E-04 -1.311E-09 -4.230E-09 :PDN009: -2 0 -2 -7.61462967E-04 -9.164E-10 -3.570E-09 :PDN010: 0 -1 -3 -1.49947003E-03 -2.922E-09 -1.108E-08 :PDN011: -1 0 -3 -1.53446652E-03 -3.453E-09 -1.359E-08 :PDN012: 2 -2 -2 6.53627626E-05 -7.278E-10 -2.278E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15848861 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 = 0.55735E+00 :EFG001: EFG = -0.99210 *10**21 V / m**2 V20 TOT/SRF= -0.85918 -0.00221 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 0.49605 0.00000 0.00000 0.49605 0.00000 0.00000 0.00000 0.49605 0.00000 0.00000 0.49605 0.00000 0.00000 0.00000 -0.99210 0.00000 0.00000 -0.99210 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 0.3747853E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3126655E-03 :DEN : DENSITY INTEGRAL = -1069.96951921 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71287 -0.71287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45058 -0.71287 -0.73771 v5,v5c,v5x -1.45058 -0.71287 -0.73771 :VZERY:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :VZERX:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.3883 E(BOTTOM)= -3.434 E(TOP)= -3.343 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.4022 E(BOTTOM)= 0.145 E(TOP)= 0.659 0 1 131 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3694368 -3.3693918 -3.3619946 -0.0553449 0.3920142 :EIG00006: 0.3924485 0.4034498 0.4905628 0.4905653 2.3228926 :EIG00011: 2.3234691 2.3249897 2.8558461 2.8562087 2.8979988 :EIG00016: 2.9275784 2.9284274 3.3895067 3.3911498 3.3939103 :EIG00021: 4.2028759 5.1775215 5.1784998 5.1795154 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.2099 E(BOTTOM)= -3.259 E(TOP)= -3.161 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.5555 E(BOTTOM)= 0.273 E(TOP)= 0.838 0 1 130 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1899596 -3.1899099 -3.1799586 -0.0275909 0.5350613 :EIG00006: 0.5355171 0.5360403 0.6664619 0.6664795 2.3324818 :EIG00011: 2.3346754 2.3360016 2.8835229 2.8838913 2.9653953 :EIG00016: 2.9849898 2.9874455 3.4284731 3.4297079 3.4337485 :EIG00021: 4.2408937 5.2332220 5.2341480 5.2355756 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4168655 -3.3861802 -3.3281880 -3.2061263 -3.1765223 -3.1476190 -0.0553448 -0.0275908 0.3911690 0.3925891 0.4036330 0.4902217 0.4902337 0.5340545 0.5357035 0.5377340 0.6665452 0.6666833 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695207 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097660 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199611 -3.176517 1.00000000 :BAN00006: 6 -3.170392 -3.147597 1.00000000 :BAN00007: 7 -0.055713 0.326998 1.00000000 :BAN00008: 8 -0.027962 0.358768 1.00000000 :BAN00009: 9 0.315734 0.401879 1.00000000 :BAN00010: 10 0.330114 0.456967 1.00000000 :BAN00011: 11 0.401259 0.563247 0.99981453 :BAN00012: 12 0.432263 0.564978 0.99844192 :BAN00013: 13 0.479252 0.591473 0.94735965 :BAN00014: 14 0.490339 0.725409 0.80417395 :BAN00015: 15 0.496476 0.727803 0.23594628 :BAN00016: 16 0.537403 0.744547 0.01426367 :BAN00017: 17 0.584814 1.245672 0.00000000 :BAN00018: 18 0.660783 1.252383 0.00000000 :BAN00019: 19 1.078940 1.499973 0.00000000 :BAN00020: 20 1.129742 1.499991 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609765981 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6155 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1869 4.2022 0.0164 1.0557 2.1315 0.0000 0.8227 1.6335 1.7459 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3787 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2012 0.1945 0.3359 4.2016 0.4137 0.0162 0.4104 :VZZ001: EFG INSIDE SPHERE 1 = -1.432897 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103393 :SUM : SUM OF EIGENVALUES = -8.138186295 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.32 in Band of energy 0.57750 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.32451 in Band of energy 0.57750 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.32 in Band of energy 0.57750 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695207 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097660 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199611 -3.176517 1.00000000 :BAN00006: 6 -3.170392 -3.147597 1.00000000 :BAN00007: 7 -0.055713 0.326998 1.00000000 :BAN00008: 8 -0.027962 0.358768 1.00000000 :BAN00009: 9 0.315734 0.401879 1.00000000 :BAN00010: 10 0.330114 0.456967 1.00000000 :BAN00011: 11 0.401259 0.563247 0.99981453 :BAN00012: 12 0.432263 0.564978 0.99844192 :BAN00013: 13 0.479252 0.591473 0.94735965 :BAN00014: 14 0.490339 0.725409 0.80417395 :BAN00015: 15 0.496476 0.727803 0.23594628 :BAN00016: 16 0.537403 0.744547 0.01426367 :BAN00017: 17 0.584814 1.245672 0.00000000 :BAN00018: 18 0.660783 1.252383 0.00000000 :BAN00019: 19 1.078940 1.499973 0.00000000 :BAN00020: 20 1.129742 1.499991 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609765981 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3762 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2109 3.2171 1.9338 0.0116 1.0628 2.1542 0.0000 0.5392 0.8189 0.5754 0.0000 0.0000 Q-s-low E-s-low 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 -3.1995 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2415 0.2254 0.4051 1.9332 0.4500 0.0116 0.4688 :VZZ001: EFG INSIDE SPHERE 1 = 0.426732 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896607 :SUM : SUM OF EIGENVALUES = -8.389744410 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.30591 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.43824 in Band of energy 0.30588 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.44 in Band of energy 0.30588 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047693727 Ry :2S 001: 2S -59.034792130 Ry :2PP001: 2P* -50.824989697 Ry :2P 001: 2P -49.910766055 Ry :3S 001: 3S -5.846000972 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047324112 Ry :2S 001: 2S -58.943281519 Ry :2PP001: 2P* -50.755647147 Ry :2P 001: 2P -49.839586367 Ry :3S 001: 3S -5.660604545 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 7.202891 0.000000 15215.149186 15222.352077 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.296 0.000 -255.738 -300.034 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.488010 DN = 0.520281 TOT = 1.008291 :NTO001: CHARGE SPHERE 1 UP = 13.614764 DN = 11.375657 TOT = 24.990421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.488634 DN = 0.520946 TOT = 1.009579 :OTO001: CHARGE SPHERE 1 UP = 13.614764 DN = 11.375657 TOT = 24.990421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000033 DN = 0.0000032 TOT = 0.0000066 :DIS : CHARGE DISTANCE ( 0.000003 for atom 1 spin 1) 0.000013 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.56148 RMS 4.148E-07 , 7.317E-05 % :CHARG: CLM CHARGE /ATOM 89.67794 RMS 2.304E-04 , 1.028E-05 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 9 1.80E-01 5.69E-01 3.96E-01 1.57E+00 1.33E+00 8.59E-01 1.43E-01 6.18E-01 10 2.66E-01 1.12E+00 3.92E-01 1.65E+00 1.02E+00 5.52E-01 5.23E-02 6.18E-01 11 2.95E-01 5.01E-01 6.49E-01 1.73E+00 1.15E+00 5.37E-01 5.49E-02 7.78E-01 12 3.00E-01 7.66E-02 1.25E-01 3.57E+00 1.11E+00 8.79E-01 4.31E-02 1.00E+00 13 3.00E-01 4.79E-01 6.67E-01 3.84E+00 6.52E-01 8.11E-01 3.11E-03 1.00E+00 14 3.00E-01 1.07E-01 1.28E-01 1.76E+01 1.00E+00 1.07E+00 1.99E-03 1.00E+00 15 3.00E-01 8.17E-01 9.08E-01 1.07E+01 6.60E-01 3.07E-01 6.40E-05 1.00E+00 16 3.00E-01 1.12E-01 1.53E-01 1.80E+01 6.15E-01 1.60E+00 2.76E-04 1.00E+00 17 3.00E-01 -1.00E+00 9.51E-01 -1.00E+01 1.00E+00 3.45E-01 6.71E-06 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1181E+01 0.9975E+00 0.1726E+01 0.1244E+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : SLambda= 0.9193759 Max 0.9193759 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.855012E+00 0.000000E+00 5.733286E+00 3.703055E+00 7.064611E+00 0.000000E+00 2 2.596659E+00 0.000000E+00 2.770602E+00 1.806249E+00 4.365277E+00 0.000000E+00 3 1.351609E+00 0.000000E+00 1.438634E+00 1.265363E+00 2.515925E+00 0.000000E+00 4 8.257882E-01 0.000000E+00 8.154211E-01 8.611518E-01 1.621291E+00 0.000000E+00 5 2.986055E-01 0.000000E+00 3.200405E-01 2.765966E-01 5.529126E-01 0.000000E+00 6 8.040132E-02 0.000000E+00 7.728627E-02 8.365633E-02 1.576047E-01 0.000000E+00 7 1.065660E-03 0.000000E+00 2.745295E-04 3.928638E-03 5.165509E-03 0.000000E+00 8 1.671896E-07 0.000000E+00 1.544671E-07 1.848822E-07 3.398445E-07 0.000000E+00 :INFO : Singular value 7.066E+00 Weight 1.000E+00 Projection 1.434E-06 :INFO : Singular value 4.370E+00 Weight 1.000E+00 Projection 1.463E-06 :INFO : Singular value 2.513E+00 Weight 1.000E+00 Projection -1.998E-06 :INFO : Singular value 1.621E+00 Weight 1.000E+00 Projection -1.320E-05 :INFO : Singular value 5.529E-01 Weight 1.000E+00 Projection 2.452E-07 :INFO : Singular value 1.576E-01 Weight 1.000E+00 Projection 3.692E-07 :INFO : Singular value 5.165E-03 Weight 9.949E-01 Projection 2.864E-05 :INFO : Singular value 3.398E-07 Weight 0.000E+00 Projection 0.000E+00 :RANK : ACTIVE 6.99/8 = 87.44 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 44.95 RED 0.68 PRED 0.95 NEXT 0.22 :DIRP : |MSR1|= 9.033E-06 |PRATT|= 9.233E-06 ANGLE= 4.6 DEGREES :DIRQ : |MSR1|= 1.001E-05 |PRATT|= 9.220E-06 ANGLE= 11.7 DEGREES :DIRT : |MSR1|= 1.348E-05 |PRATT|= 1.305E-05 ANGLE= 9.5 DEGREES :MIX : MSE1 REGULARIZATION: 3.70E-04 GREED: 0.3000 Newton 1.00 1.033 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488633 DN = 0.520946 TOT = 1.009579 :CTO001: CHARGE SPHERE 1 UP = 13.614765 DN = 11.375656 TOT = 24.990421 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03231 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23911 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.28716412E-02 -1.301E-08 -1.283E-08 :PUP002: 0 -1 -1 3.16684191E-03 -1.482E-08 -1.565E-08 :PUP003: -1 0 -1 3.18225579E-03 1.646E-08 1.805E-08 :PUP004: 0 0 -2 -6.01156480E-03 -2.449E-09 -2.618E-09 :PUP005: 1 -1 -2 -3.92737156E-03 3.219E-09 2.559E-09 :PUP006: -1 -1 -2 -7.89027278E-03 -1.146E-08 -1.363E-08 :PUP007: -1 1 -2 -3.92472803E-03 -1.402E-08 -1.479E-08 :PUP008: 0 -2 -2 -1.68941587E-03 -1.472E-09 -2.368E-09 :PUP009: -2 0 -2 -1.65968141E-03 -1.491E-08 -1.553E-08 :PUP010: 0 -1 -3 -8.48298636E-04 -5.145E-09 -5.670E-09 :PUP011: -1 0 -3 -8.19586664E-04 -1.589E-08 -1.616E-08 :PUP012: 2 -2 -2 -2.18033317E-06 -2.299E-09 -2.274E-09 :PDN001: 0 0 0 2.09846005E-02 4.643E-09 4.216E-09 :PDN002: 0 -1 -1 -5.62293119E-04 7.677E-09 8.485E-09 :PDN003: -1 0 -1 -4.90693132E-04 -1.728E-08 -1.501E-08 :PDN004: 0 0 -2 -5.15351085E-03 -6.482E-09 -7.918E-09 :PDN005: 1 -1 -2 -1.87438022E-03 -1.339E-08 -1.503E-08 :PDN006: -1 -1 -2 -3.62656797E-03 6.988E-09 7.076E-09 :PDN007: -1 1 -2 -1.86176848E-03 2.670E-09 2.289E-09 :PDN008: 0 -2 -2 -7.23970827E-04 -2.848E-09 -2.914E-09 :PDN009: -2 0 -2 -7.61465081E-04 -2.115E-09 -2.470E-09 :PDN010: 0 -1 -3 -1.49947734E-03 -7.303E-09 -7.996E-09 :PDN011: -1 0 -3 -1.53447522E-03 -8.705E-09 -9.876E-09 :PDN012: 2 -2 -2 6.53611685E-05 -1.594E-09 -1.579E-09 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15848861 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 = 0.55735E+00 :EFG001: EFG = -0.99209 *10**21 V / m**2 V20 TOT/SRF= -0.85918 -0.00221 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 0.49605 0.00000 0.00000 0.49605 0.00000 0.00000 0.00000 0.49605 0.00000 0.00000 0.49605 0.00000 0.00000 0.00000 -0.99209 0.00000 0.00000 -0.99209 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 0.3747870E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3126659E-03 :DEN : DENSITY INTEGRAL = -1069.96950424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71287 -0.71287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45058 -0.71287 -0.73771 v5,v5c,v5x -1.45058 -0.71287 -0.73771 :VZERY:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :VZERX:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.3883 E(BOTTOM)= -3.434 E(TOP)= -3.343 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.4022 E(BOTTOM)= 0.145 E(TOP)= 0.659 0 1 125 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3694367 -3.3693917 -3.3619946 -0.0553448 0.3920143 :EIG00006: 0.3924486 0.4034498 0.4905629 0.4905654 2.3228926 :EIG00011: 2.3234692 2.3249897 2.8558461 2.8562087 2.8979989 :EIG00016: 2.9275785 2.9284274 3.3895067 3.3911498 3.3939104 :EIG00021: 4.2028760 5.1775216 5.1784999 5.1795155 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.2099 E(BOTTOM)= -3.259 E(TOP)= -3.161 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5555 E(BOTTOM)= 0.273 E(TOP)= 0.838 0 1 130 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1899593 -3.1899096 -3.1799585 -0.0275910 0.5350615 :EIG00006: 0.5355173 0.5360405 0.6664622 0.6664797 2.3324816 :EIG00011: 2.3346753 2.3360015 2.8835228 2.8838912 2.9653953 :EIG00016: 2.9849898 2.9874455 3.4284730 3.4297078 3.4337484 :EIG00021: 4.2408937 5.2332219 5.2341480 5.2355755 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4168655 -3.3861802 -3.3281880 -3.2061262 -3.1765221 -3.1476188 -0.0553448 -0.0275909 0.3911691 0.3925892 0.4036330 0.4902218 0.4902338 0.5340547 0.5357037 0.5377341 0.6665454 0.6666835 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695207 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097669 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199611 -3.176517 1.00000000 :BAN00006: 6 -3.170391 -3.147596 1.00000000 :BAN00007: 7 -0.055713 0.326998 1.00000000 :BAN00008: 8 -0.027962 0.358768 1.00000000 :BAN00009: 9 0.315734 0.401879 1.00000000 :BAN00010: 10 0.330114 0.456967 1.00000000 :BAN00011: 11 0.401259 0.563247 0.99981453 :BAN00012: 12 0.432263 0.564978 0.99844192 :BAN00013: 13 0.479252 0.591473 0.94735969 :BAN00014: 14 0.490339 0.725409 0.80417401 :BAN00015: 15 0.496476 0.727803 0.23594628 :BAN00016: 16 0.537404 0.744547 0.01426356 :BAN00017: 17 0.584814 1.245672 0.00000000 :BAN00018: 18 0.660783 1.252383 0.00000000 :BAN00019: 19 1.078940 1.499973 0.00000000 :BAN00020: 20 1.129742 1.499991 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609766889 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6155 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1869 4.2022 0.0164 1.0557 2.1315 0.0000 0.8227 1.6335 1.7459 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3787 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2012 0.1945 0.3359 4.2016 0.4137 0.0162 0.4104 :VZZ001: EFG INSIDE SPHERE 1 = -1.432888 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103393 :SUM : SUM OF EIGENVALUES = -8.138185679 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.32 in Band of energy 0.57750 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.32451 in Band of energy 0.57750 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.32 in Band of energy 0.57750 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695207 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097669 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199611 -3.176517 1.00000000 :BAN00006: 6 -3.170391 -3.147596 1.00000000 :BAN00007: 7 -0.055713 0.326998 1.00000000 :BAN00008: 8 -0.027962 0.358768 1.00000000 :BAN00009: 9 0.315734 0.401879 1.00000000 :BAN00010: 10 0.330114 0.456967 1.00000000 :BAN00011: 11 0.401259 0.563247 0.99981453 :BAN00012: 12 0.432263 0.564978 0.99844192 :BAN00013: 13 0.479252 0.591473 0.94735969 :BAN00014: 14 0.490339 0.725409 0.80417401 :BAN00015: 15 0.496476 0.727803 0.23594628 :BAN00016: 16 0.537404 0.744547 0.01426356 :BAN00017: 17 0.584814 1.245672 0.00000000 :BAN00018: 18 0.660783 1.252383 0.00000000 :BAN00019: 19 1.078940 1.499973 0.00000000 :BAN00020: 20 1.129742 1.499991 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609766889 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3762 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2109 3.2171 1.9338 0.0116 1.0628 2.1542 0.0000 0.5392 0.8189 0.5754 0.0000 0.0000 Q-s-low E-s-low 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 -3.1995 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2415 0.2254 0.4051 1.9332 0.4500 0.0116 0.4688 :VZZ001: EFG INSIDE SPHERE 1 = 0.426740 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896608 :SUM : SUM OF EIGENVALUES = -8.389743614 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.30591 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.43824 in Band of energy 0.30588 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.44 in Band of energy 0.30588 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047697011 Ry :2S 001: 2S -59.034793236 Ry :2PP001: 2P* -50.824991073 Ry :2P 001: 2P -49.910767407 Ry :3S 001: 3S -5.846000938 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047327393 Ry :2S 001: 2S -58.943282534 Ry :2PP001: 2P* -50.755648453 Ry :2P 001: 2P -49.839587648 Ry :3S 001: 3S -5.660604321 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 7.202892 0.000000 15215.149229 15222.352121 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.296 0.000 -255.738 -300.034 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.488010 DN = 0.520281 TOT = 1.008291 :NTO001: CHARGE SPHERE 1 UP = 13.614765 DN = 11.375656 TOT = 24.990421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.488633 DN = 0.520946 TOT = 1.009579 :OTO001: CHARGE SPHERE 1 UP = 13.614765 DN = 11.375656 TOT = 24.990421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000008 DN = 0.0000007 TOT = 0.0000015 :DIS : CHARGE DISTANCE ( 0.000001 for atom 1 spin 1) 0.000003 ****************************************************** * 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 0.56148 RMS 9.354E-08 , 1.650E-05 % :CHARG: CLM CHARGE /ATOM 89.67794 RMS 3.289E-05 , 1.468E-06 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 10 2.66E-01 1.12E+00 3.92E-01 1.65E+00 1.02E+00 5.52E-01 5.23E-02 6.18E-01 11 2.95E-01 5.01E-01 6.49E-01 1.73E+00 1.15E+00 5.37E-01 5.49E-02 7.78E-01 12 3.00E-01 7.66E-02 1.25E-01 3.57E+00 1.11E+00 8.79E-01 4.31E-02 1.00E+00 13 3.00E-01 4.79E-01 6.67E-01 3.84E+00 6.52E-01 8.11E-01 3.11E-03 1.00E+00 14 3.00E-01 1.07E-01 1.28E-01 1.76E+01 1.00E+00 1.07E+00 1.99E-03 1.00E+00 15 3.00E-01 8.17E-01 9.08E-01 1.07E+01 6.60E-01 3.07E-01 6.40E-05 1.00E+00 16 3.00E-01 1.12E-01 1.53E-01 1.80E+01 6.15E-01 1.60E+00 2.76E-04 1.00E+00 17 3.00E-01 6.78E-01 9.51E-01 1.80E+01 9.19E-01 3.45E-01 6.71E-06 1.00E+00 18 3.00E-01 -1.00E+00 2.19E-01 -1.00E+01 1.00E+00 1.03E+00 1.35E-05 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1195E+01 0.1001E+01 0.1721E+01 0.1372E+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : SLambda= 1.2000000 Max 1.2000000 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.801965E+00 0.000000E+00 5.908614E+00 3.138577E+00 7.491686E+00 0.000000E+00 2 2.210348E+00 0.000000E+00 2.317591E+00 1.922931E+00 4.654006E+00 0.000000E+00 3 1.693545E+00 0.000000E+00 1.720432E+00 1.557620E+00 3.708281E+00 0.000000E+00 4 1.227206E+00 0.000000E+00 1.259981E+00 1.176409E+00 2.660123E+00 0.000000E+00 5 1.982639E-01 0.000000E+00 2.081327E-01 1.887786E-01 4.276467E-01 0.000000E+00 6 1.318999E-02 0.000000E+00 1.216905E-02 1.524937E-02 3.122474E-02 0.000000E+00 7 1.108508E-05 0.000000E+00 2.790980E-04 4.027422E-04 5.089681E-05 0.000000E+00 8 3.328919E-04 0.000000E+00 3.344571E-06 3.282602E-05 8.145544E-04 0.000000E+00 :INFO : Singular value 7.497E+00 Weight 1.000E+00 Projection -3.898E-07 :INFO : Singular value 4.660E+00 Weight 1.000E+00 Projection -1.663E-07 :INFO : Singular value 3.705E+00 Weight 1.000E+00 Projection -1.040E-07 :INFO : Singular value 2.657E+00 Weight 1.000E+00 Projection -3.649E-07 :INFO : Singular value 4.276E-01 Weight 1.000E+00 Projection 1.520E-07 :INFO : Singular value 3.122E-02 Weight 9.999E-01 Projection 3.388E-06 :INFO : Singular value 8.154E-04 Weight 8.710E-01 Projection -9.285E-05 :INFO : Singular value 5.085E-05 Weight 2.557E-02 Projection -2.442E-06 :RANK : ACTIVE 6.90/8 = 86.21 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 44.79 RED 0.19 PRED 0.22 NEXT 0.32 :DIRP : |MSR1|= 1.506E-06 |PRATT|= 2.075E-06 ANGLE= 11.4 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 1.762E-06 |PRATT|= 2.457E-06 ANGLE= 12.7 DEGREES :MIX : MSE1 REGULARIZATION: 3.14E-04 GREED: 0.3000 Newton 1.00 0.717 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488633 DN = 0.520946 TOT = 1.009579 :CTO001: CHARGE SPHERE 1 UP = 13.614765 DN = 11.375656 TOT = 24.990421 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03231 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23911 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.28716407E-02 -4.825E-10 2.660E-10 :PUP002: 0 -1 -1 3.16684068E-03 -1.232E-09 -1.438E-09 :PUP003: -1 0 -1 3.18225619E-03 4.003E-10 -3.595E-11 :PUP004: 0 0 -2 -6.01156458E-03 2.134E-10 1.769E-10 :PUP005: 1 -1 -2 -3.92737115E-03 4.100E-10 3.180E-10 :PUP006: -1 -1 -2 -7.89027381E-03 -1.033E-09 -1.317E-09 :PUP007: -1 1 -2 -3.92472914E-03 -1.111E-09 -1.254E-09 :PUP008: 0 -2 -2 -1.68941611E-03 -2.391E-10 -3.430E-10 :PUP009: -2 0 -2 -1.65968231E-03 -8.994E-10 -9.085E-10 :PUP010: 0 -1 -3 -8.48298963E-04 -3.271E-10 -3.211E-10 :PUP011: -1 0 -3 -8.19587347E-04 -6.830E-10 -5.540E-10 :PUP012: 2 -2 -2 -2.18036440E-06 -3.124E-11 -5.513E-12 :PDN001: 0 0 0 2.09846038E-02 3.318E-09 4.710E-09 :PDN002: 0 -1 -1 -5.62295233E-04 -2.114E-09 -3.132E-09 :PDN003: -1 0 -1 -4.90695081E-04 -1.949E-09 -2.375E-09 :PDN004: 0 0 -2 -5.15351185E-03 -9.994E-10 -1.323E-09 :PDN005: 1 -1 -2 -1.87438165E-03 -1.431E-09 -1.683E-09 :PDN006: -1 -1 -2 -3.62656678E-03 1.184E-09 1.431E-09 :PDN007: -1 1 -2 -1.86176792E-03 5.619E-10 6.884E-10 :PDN008: 0 -2 -2 -7.23970906E-04 -7.960E-11 -5.095E-11 :PDN009: -2 0 -2 -7.61465080E-04 1.285E-12 5.451E-11 :PDN010: 0 -1 -3 -1.49947783E-03 -4.951E-10 -5.572E-10 :PDN011: -1 0 -3 -1.53447594E-03 -7.234E-10 -8.260E-10 :PDN012: 2 -2 -2 6.53611246E-05 -4.391E-11 -1.939E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15848860 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 = 0.55735E+00 :EFG001: EFG = -0.99209 *10**21 V / m**2 V20 TOT/SRF= -0.85918 -0.00221 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 0.49605 0.00000 0.00000 0.49605 0.00000 0.00000 0.00000 0.49605 0.00000 0.00000 0.49605 0.00000 0.00000 0.00000 -0.99209 0.00000 0.00000 -0.99209 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 0.3747869E-03 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.3126659E-03 :DEN : DENSITY INTEGRAL = -1069.96950745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.71287 -0.71287 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.45058 -0.71287 -0.73771 v5,v5c,v5x -1.45058 -0.71287 -0.73771 :VZERY:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :VZERX:v0,v0c,v0x -0.80712 0.00000 -0.80712 v5,v5c,v5x -0.80712 0.00000 -0.80712 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.3883 E(BOTTOM)= -3.434 E(TOP)= -3.343 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.4022 E(BOTTOM)= 0.145 E(TOP)= 0.659 0 1 132 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3694368 -3.3693917 -3.3619946 -0.0553448 0.3920143 :EIG00006: 0.3924486 0.4034498 0.4905629 0.4905654 2.3228927 :EIG00011: 2.3234692 2.3249898 2.8558462 2.8562088 2.8979989 :EIG00016: 2.9275785 2.9284275 3.3895067 3.3911498 3.3939104 :EIG00021: 4.2028760 5.1775216 5.1784999 5.1795155 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 :LMAX-WF: 10 Non-Spherical LMAX: 4 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3610 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3610 APW+lo :E1_0001: E( 1)= -3.2099 E(BOTTOM)= -3.259 E(TOP)= -3.161 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.5555 E(BOTTOM)= 0.273 E(TOP)= 0.838 0 1 130 APW+lo :E0_0001: E( 0)= 0.3610 APW+lo K= 0.01111 0.01111 0.01111 1 :RKM : MATRIX SIZE 67LOs: 12 RKM= 7.69 WEIGHT= 6.00 PGR: EIGENVALUES ARE: :EIG00001: -3.1899593 -3.1899096 -3.1799585 -0.0275910 0.5350615 :EIG00006: 0.5355173 0.5360405 0.6664621 0.6664797 2.3324817 :EIG00011: 2.3346753 2.3360015 2.8835228 2.8838913 2.9653953 :EIG00016: 2.9849898 2.9874455 3.4284730 3.4297078 3.4337484 :EIG00021: 4.2408937 5.2332219 5.2341480 5.2355755 ******************************************************** :KPT : NUMBER OF K-POINTS: 62790 Potential not averaged when calculating dV/dr 54.7 135.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.01111 0.01111 0.01111 1 MATRIX SIZE= 48 WEIGHT= 6.00 EIGENVALUES ARE: -3.4168655 -3.3861802 -3.3281880 -3.2061262 -3.1765221 -3.1476188 -0.0553447 -0.0275909 0.3911691 0.3925892 0.4036330 0.4902218 0.4902338 0.5340547 0.5357037 0.5377341 0.6665454 0.6666835 ******************************************************** TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695207 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097668 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199611 -3.176517 1.00000000 :BAN00006: 6 -3.170391 -3.147596 1.00000000 :BAN00007: 7 -0.055713 0.326998 1.00000000 :BAN00008: 8 -0.027962 0.358768 1.00000000 :BAN00009: 9 0.315734 0.401879 1.00000000 :BAN00010: 10 0.330114 0.456967 1.00000000 :BAN00011: 11 0.401259 0.563247 0.99981453 :BAN00012: 12 0.432263 0.564978 0.99844193 :BAN00013: 13 0.479252 0.591473 0.94735969 :BAN00014: 14 0.490339 0.725409 0.80417401 :BAN00015: 15 0.496476 0.727803 0.23594628 :BAN00016: 16 0.537404 0.744547 0.01426356 :BAN00017: 17 0.584814 1.245672 0.00000000 :BAN00018: 18 0.660783 1.252383 0.00000000 :BAN00019: 19 1.078940 1.499973 0.00000000 :BAN00020: 20 1.129742 1.499991 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609766759 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.6155 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2044 3.1869 4.2022 0.0164 1.0557 2.1315 0.0000 0.8227 1.6335 1.7459 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0000 10.0000 2.9928 -3.3787 0.0000 10.0000 0.0000 10.0000 Q-s-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 0.2012 0.1945 0.3359 4.2016 0.4137 0.0162 0.4104 :VZZ001: EFG INSIDE SPHERE 1 = -1.432888 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.103393 :SUM : SUM OF EIGENVALUES = -8.138185736 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.32 in Band of energy 0.57750 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.32451 in Band of energy 0.57750 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.32 in Band of energy 0.57750 ATOM= 1 L= 2 TEMP.-SMEARING WITH 0.00100 Ry -S / Kb = -0.04695207 -(T*S)/2 = -0.00001174 Chem Pot = 0.56097668 Bandranges (emin - emax) and occupancy: :BAN00005: 5 -3.199611 -3.176517 1.00000000 :BAN00006: 6 -3.170391 -3.147596 1.00000000 :BAN00007: 7 -0.055713 0.326998 1.00000000 :BAN00008: 8 -0.027962 0.358768 1.00000000 :BAN00009: 9 0.315734 0.401879 1.00000000 :BAN00010: 10 0.330114 0.456967 1.00000000 :BAN00011: 11 0.401259 0.563247 0.99981453 :BAN00012: 12 0.432263 0.564978 0.99844193 :BAN00013: 13 0.479252 0.591473 0.94735969 :BAN00014: 14 0.490339 0.725409 0.80417401 :BAN00015: 15 0.496476 0.727803 0.23594628 :BAN00016: 16 0.537404 0.744547 0.01426356 :BAN00017: 17 0.584814 1.245672 0.00000000 :BAN00018: 18 0.660783 1.252383 0.00000000 :BAN00019: 19 1.078940 1.499973 0.00000000 :BAN00020: 20 1.129742 1.499991 0.00000000 Energy to separate low and high energystates: -0.10571 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.5609766759 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 26.000 Fe1 LMMAX 7 LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 5.3762 (RMT= 2.3300 ) :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.2109 3.2171 1.9338 0.0116 1.0628 2.1542 0.0000 0.5392 0.8189 0.5754 0.0000 0.0000 Q-s-low E-s-low 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 -3.1995 0.0000 10.0000 0.0000 10.0000 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2106 0.2415 0.2254 0.4051 1.9332 0.4500 0.0116 0.4688 :VZZ001: EFG INSIDE SPHERE 1 = 0.426739 UP TO R = 2.33000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 5.896607 :SUM : SUM OF EIGENVALUES = -8.389743654 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L :WARN : QTL-B value eq. 2.43 in Band of energy 0.30591 ATOM= 1 L= 2 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new QTL-B VALUE .EQ. 2.43824 in Band of energy 0.30588 ATOM= 1 L= 2 :WARN : QTL-B value eq. 2.44 in Band of energy 0.30588 ATOM= 1 L= 2 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047696403 Ry :2S 001: 2S -59.034793013 Ry :2PP001: 2P* -50.824990799 Ry :2P 001: 2P -49.910767138 Ry :3S 001: 3S -5.846000953 Ry 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -512.047326785 Ry :2S 001: 2S -58.943282300 Ry :2PP001: 2P* -50.755648170 Ry :2P 001: 2P -49.839587369 Ry :3S 001: 3S -5.660604325 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 7.202892 0.000000 15215.149222 15222.352113 HYPERFINE FIELDS FOR THOMSON RADIUS :HFF001: -44.296 0.000 -255.738 -300.034 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL UP = 0.488010 DN = 0.520281 TOT = 1.008291 :NTO001: CHARGE SPHERE 1 UP = 13.614765 DN = 11.375656 TOT = 24.990421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 25.99871 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL UP = 0.488633 DN = 0.520946 TOT = 1.009579 :OTO001: CHARGE SPHERE 1 UP = 13.614765 DN = 11.375656 TOT = 24.990421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 CONVERGENCE TEST :DTO001: DIFFERENCE SPHERE 1 UP = 0.0000001 DN = 0.0000001 TOT = 0.0000002 :DIS : CHARGE DISTANCE ( 0.000000 for atom 1 spin 2) 0.000000 ****************************************************** * MULTISECANT MIXING VER7 RELEASE 7.1.2 * * Standard Mode with controls * * Upper Bound on PW scaling active * * Regularization 1.000E-04 * * Greed Lower Bound 2.500E-02 * * Trust Upper Limit 1.200E+01 * * Charge change trust active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 0.56148 RMS 2.190E-08 , 3.864E-06 % :CHARG: CLM CHARGE /ATOM 89.67794 RMS 8.242E-06 , 3.678E-07 % Step History DMIX Red Pred Trust Lambda MagRel MagAbs Beta 11 2.95E-01 5.01E-01 6.49E-01 1.73E+00 1.15E+00 5.37E-01 5.49E-02 7.78E-01 12 3.00E-01 7.66E-02 1.25E-01 3.57E+00 1.11E+00 8.79E-01 4.31E-02 1.00E+00 13 3.00E-01 4.79E-01 6.67E-01 3.84E+00 6.52E-01 8.11E-01 3.11E-03 1.00E+00 14 3.00E-01 1.07E-01 1.28E-01 1.76E+01 1.00E+00 1.07E+00 1.99E-03 1.00E+00 15 3.00E-01 8.17E-01 9.08E-01 1.07E+01 6.60E-01 3.07E-01 6.40E-05 1.00E+00 16 3.00E-01 1.12E-01 1.53E-01 1.80E+01 6.15E-01 1.60E+00 2.76E-04 1.00E+00 17 3.00E-01 6.78E-01 9.51E-01 1.80E+01 9.19E-01 3.45E-01 6.71E-06 1.00E+00 18 3.00E-01 1.89E-01 2.19E-01 1.80E+01 1.20E+00 1.03E+00 1.35E-05 1.00E+00 19 3.00E-01 -1.00E+00 3.15E-01 -1.00E+01 1.00E+00 7.17E-01 1.76E-06 1.00E+00 :NORMS: 1/Froebius, Min, Max, Used 0.1200E+01 0.1019E+01 0.1713E+01 0.1473E+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : SLambda= 0.5118312 Max 0.5118312 Eigenvalues, unscaled except for SY+YY # SY Real SY Imag SS YY SY+YY Real SY+YY Imag 1 3.651134E+00 0.000000E+00 5.861219E+00 2.701160E+00 4.470892E+00 0.000000E+00 2 1.990467E+00 0.000000E+00 2.139224E+00 1.874292E+00 2.891941E+00 0.000000E+00 3 1.751613E+00 0.000000E+00 1.885043E+00 1.544063E+00 2.502096E+00 0.000000E+00 4 1.056301E+00 0.000000E+00 9.836560E-01 1.105013E+00 1.675597E+00 0.000000E+00 5 6.306795E-01 0.000000E+00 5.564074E-01 6.990838E-01 1.030391E+00 0.000000E+00 6 8.400681E-02 0.000000E+00 9.195248E-02 7.618786E-02 1.194015E-01 0.000000E+00 7 1.054596E-04 0.000000E+00 7.489670E-05 1.905795E-04 2.487737E-04 0.000000E+00 8 6.895272E-06 0.000000E+00 4.351759E-06 9.752580E-06 1.394607E-05 0.000000E+00 :INFO : Singular value 4.473E+00 Weight 1.000E+00 Projection -9.981E-08 :INFO : Singular value 2.892E+00 Weight 1.000E+00 Projection 1.120E-07 :INFO : Singular value 2.504E+00 Weight 1.000E+00 Projection -6.383E-09 :INFO : Singular value 1.674E+00 Weight 1.000E+00 Projection -2.427E-07 :INFO : Singular value 1.030E+00 Weight 1.000E+00 Projection -3.505E-07 :INFO : Singular value 1.194E-01 Weight 1.000E+00 Projection 1.212E-08 :INFO : Singular value 2.488E-04 Weight 4.589E-01 Projection -2.443E-06 :INFO : Singular value 1.395E-05 Weight 2.659E-03 Projection -2.679E-07 :RANK : ACTIVE 6.46/8 = 80.77 % :TRUST: Step 1.80E+01 Charge 3.50E-02 (e) :DIRM : MEMORY 8/8 RESCALE 48.03 RED 0.24 PRED 0.32 NEXT 0.70 :DIRP : |MSR1|= 3.925E-07 |PRATT|= 5.210E-07 ANGLE= 11.7 DEGREES :DIRQ : |MSR1|= 0.000E+00 |PRATT|= 0.000E+00 ANGLE= 0.0 DEGREES :DIRT : |MSR1|= 4.491E-07 |PRATT|= 6.166E-07 ANGLE= 18.2 DEGREES :MIX : MSD1 REGULARIZATION: 2.70E-04 GREED: 0.3000 Newton 1.00 0.728 CHARGES OF MIXED CHARGE DENSITY :CTO : INTERSTITIAL UP = 0.488633 DN = 0.520946 TOT = 1.009579 :CTO001: CHARGE SPHERE 1 UP = 13.614765 DN = 11.375656 TOT = 24.990421 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03231 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 2.23911 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.20680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 PW CHANGE H K L Current Change Residue :PUP001: 0 0 0 2.28716405E-02 -2.220E-10 -3.664E-10 :PUP002: 0 -1 -1 3.16684074E-03 6.271E-11 5.148E-10 :PUP003: -1 0 -1 3.18225640E-03 2.177E-10 3.533E-10 :PUP004: 0 0 -2 -6.01156449E-03 9.350E-11 1.100E-10 :PUP005: 1 -1 -2 -3.92737109E-03 5.910E-11 -7.841E-11 :PUP006: -1 -1 -2 -7.89027405E-03 -2.356E-10 -3.178E-10 :PUP007: -1 1 -2 -3.92472934E-03 -2.008E-10 -1.671E-10 :PUP008: 0 -2 -2 -1.68941620E-03 -8.216E-11 -1.550E-10 :PUP009: -2 0 -2 -1.65968244E-03 -1.348E-10 -5.971E-11 :PUP010: 0 -1 -3 -8.48299052E-04 -8.819E-11 -1.096E-10 :PUP011: -1 0 -3 -8.19587430E-04 -8.249E-11 1.995E-11 :PUP012: 2 -2 -2 -2.18035189E-06 1.251E-11 3.619E-11 :PDN001: 0 0 0 2.09846046E-02 8.265E-10 1.067E-09 :PDN002: 0 -1 -1 -5.62295673E-04 -4.400E-10 -5.953E-10 :PDN003: -1 0 -1 -4.90695302E-04 -2.201E-10 -5.367E-11 :PDN004: 0 0 -2 -5.15351212E-03 -2.745E-10 -4.133E-10 :PDN005: 1 -1 -2 -1.87438196E-03 -3.074E-10 -3.268E-10 :PDN006: -1 -1 -2 -3.62656656E-03 2.232E-10 1.864E-10 :PDN007: -1 1 -2 -1.86176783E-03 9.571E-11 1.240E-10 :PDN008: 0 -2 -2 -7.23970911E-04 -4.839E-12 3.610E-12 :PDN009: -2 0 -2 -7.61465083E-04 -3.450E-12 4.145E-11 :PDN010: 0 -1 -3 -1.49947794E-03 -1.067E-10 -1.153E-10 :PDN011: -1 0 -3 -1.53447611E-03 -1.676E-10 -1.547E-10 :PDN012: 2 -2 -2 6.53611245E-05 -6.128E-14 2.420E-11 :ENE : *WARNING** TOTAL ENERGY IN Ry = -2541.15848860