------- FeO.scf0 -------- --------- :ITE384:384. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37488E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58365E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6597238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6597238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1082501E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1082501E-03 :DEN : DENSITY INTEGRALS = -1146.645715 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84543 -2.84543 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.16263 -2.84543 -1.31720 v5,v5c,v5x -4.16263 -2.84543 -1.31720 :VZERY:v0,v0c,v0x -0.85440 0.00000 -0.85440 v5,v5c,v5x -0.85440 0.00000 -0.85440 :VZERX:v0,v0c,v0x -0.85440 0.00000 -0.85440 v5,v5c,v5x -0.85440 0.00000 -0.85440 ------- FeO.scf1 -------- 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)= -3.3825 E(BOTTOM)= -3.490 E(TOP)= -3.275 LOCAL ORBITAL :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.060 E(TOP)= 0.820 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3606352 -3.3606352 -3.3606352 -0.8514553 0.3908395 :EIG00006: 0.3908395 0.3908395 0.4327816 0.4327816 0.4327816 :EIG00011: 0.4679594 0.4679594 0.6592052 1.7383692 1.9228790 :EIG00016: 1.9228790 1.9228790 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.363385 -3.360635 2.00000000 :BAN00003: 3 -3.362290 -3.360635 2.00000000 :BAN00004: 4 -0.851455 -0.751740 2.00000000 :BAN00005: 5 0.015366 0.390839 2.00000000 :BAN00006: 6 0.151487 0.390839 2.00000000 :BAN00007: 7 0.198798 0.390839 2.00000000 :BAN00008: 8 0.352255 0.502776 2.00000000 :BAN00009: 9 0.432782 0.522197 2.00000000 :BAN00010: 10 0.432782 0.537041 1.81304002 :BAN00011: 11 0.467959 0.699902 0.17080977 :BAN00012: 12 0.467959 0.699902 0.01615020 :BAN00013: 13 0.659205 1.221298 0.00000000 :BAN00014: 14 1.245522 1.738369 0.00000000 :BAN00015: 15 1.302816 1.922879 0.00000000 :BAN00016: 16 1.543154 1.942676 0.00000000 :BAN00017: 17 1.724278 1.998578 0.00000000 Energy to separate low and high energystates: -0.03463 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02999 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.098329 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1882 6.1646 5.7123 0.0270 0.0000 0.0000 0.0000 2.0430 3.6694 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: 0.0205 -0.7972 5.9895 -3.3518 0.0267 -0.7615 0.0032 -0.7701 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1677 0.1519 0.1751 0.1988 5.6857 0.5076 0.0238 0.2604 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6458 3.8083 0.0201 0.0035 0.0000 0.0000 0.0000 0.0092 0.0109 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 :EPL002: 1.5838 -0.7719 0.0017 -1.9345 0.0004 -2.9270 0.0002 -3.1502 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3820 3.8066 0.2171 0.0196 0.4614 0.0034 0.4954 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.029275 :SUM : SUM OF EIGENVALUES = -17.340221566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.093784350 Ry :2S 001: 2S -59.133511427 Ry :2PP001: 2P* -50.869433503 Ry :2P 001: 2P -49.951823231 Ry :3S 001: 3S -5.845549243 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536785644 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.596320 0.000000 15285.975564 15290.571883 :RTO002: 2 15.028299 0.000000 303.051053 318.079353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4522192 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0948713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4787221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02581 0.99924 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.3990153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1203884 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4805963 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0207981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016254 :DIS : CHARGE DISTANCE ( 0.0207981 for atom 1 spin 1) 0.0112117 :BIG check (qbig,qrms,qtot) 0.693D-02 0.104D-01 0.112D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.18883 DISTAN 0.0052309 :CHARG: CLM CHARGE TOTAL 2.64558 DISTAN 0.0046458 :REDuction and DMIX in Broyd: 1.0778 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.3997001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1197505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4805494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552203 ------- FeO.scf0 -------- --------- :ITE385:385. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37497E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58384E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6598653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6598653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1082238E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1082238E-03 :DEN : DENSITY INTEGRALS = -1146.630970 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84622 -2.84622 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.16353 -2.84622 -1.31731 v5,v5c,v5x -4.16353 -2.84622 -1.31731 :VZERY:v0,v0c,v0x -0.85448 0.00000 -0.85448 v5,v5c,v5x -0.85448 0.00000 -0.85448 :VZERX:v0,v0c,v0x -0.85448 0.00000 -0.85448 v5,v5c,v5x -0.85448 0.00000 -0.85448 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4400 E(BOTTOM)= 0.060 E(TOP)= 0.820 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3611631 -3.3611631 -3.3611631 -0.8513142 0.3909876 :EIG00006: 0.3909876 0.3909876 0.4324117 0.4324117 0.4324117 :EIG00011: 0.4675565 0.4675565 0.6592739 1.7384870 1.9228270 :EIG00016: 1.9228270 1.9228270 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.363911 -3.361163 2.00000000 :BAN00003: 3 -3.362817 -3.361163 2.00000000 :BAN00004: 4 -0.851314 -0.751592 2.00000000 :BAN00005: 5 0.015433 0.390988 2.00000000 :BAN00006: 6 0.151569 0.390988 2.00000000 :BAN00007: 7 0.198829 0.390988 2.00000000 :BAN00008: 8 0.351963 0.502355 2.00000000 :BAN00009: 9 0.432412 0.521774 2.00000000 :BAN00010: 10 0.432412 0.536687 1.81306412 :BAN00011: 11 0.467556 0.699651 0.17083877 :BAN00012: 12 0.467556 0.699651 0.01609711 :BAN00013: 13 0.659274 1.221317 0.00000000 :BAN00014: 14 1.245555 1.738487 0.00000000 :BAN00015: 15 1.302878 1.922827 0.00000000 :BAN00016: 16 1.543178 1.942646 0.00000000 :BAN00017: 17 1.724310 1.998579 0.00000000 Energy to separate low and high energystates: -0.03457 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02962 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.102727 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7167 0.0270 0.0000 0.0000 0.0000 2.0447 3.6720 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: 0.0205 -0.7971 5.9895 -3.3523 0.0267 -0.7614 0.0032 -0.7700 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1519 0.1751 0.1989 5.6900 0.5072 0.0238 0.2604 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6458 3.8082 0.0201 0.0035 0.0000 0.0000 0.0000 0.0092 0.0109 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 :EPL002: 1.5838 -0.7718 0.0017 -1.9342 0.0004 -2.9271 0.0002 -3.1505 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3819 3.8065 0.2171 0.0196 0.4611 0.0034 0.4951 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.033487 :SUM : SUM OF EIGENVALUES = -17.342617163 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.094742661 Ry :2S 001: 2S -59.134427362 Ry :2PP001: 2P* -50.870360256 Ry :2P 001: 2P -49.952748929 Ry :3S 001: 3S -5.846108011 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536659261 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597380 0.000000 15285.983867 15290.581248 :RTO002: 2 15.028224 0.000000 303.051099 318.079323 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4521877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0992697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4785684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03003 0.99912 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.3997001 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1197505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4805494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0164632 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017169 :DIS : CHARGE DISTANCE ( 0.0164632 for atom 1 spin 1) 0.0090900 :BIG check (qbig,qrms,qtot) 0.549D-02 0.828D-02 0.909D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.19115 DISTAN 0.0043022 :CHARG: CLM CHARGE TOTAL 2.64556 DISTAN 0.0036555 :REDuction and DMIX in Broyd: 1.0820 0.2000 :INFO : Dynamic rescale 0.257D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8048 Expected 1.0000 Next 0.1814 All 0.7914 :INFO : Bounds 0.316D-01 0.200D+00 0.551D+00 0.316D-01 :DIRM : MEMORY 1/8 RESCALE 2.570 RED 0.805 PRED 1.000 NEXT 0.181 :INFO : DMIXM and Projections 0.316D-01 0.181D+00 :DIRP : |BROYD|= 0.761D-02 |PRATT|= 0.203D-02 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.204D-01 |PRATT|= 0.549D-02 ANGLE= 0.6 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4023579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1173402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4803019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.550023 ------- FeO.scf0 -------- --------- :ITE386:386. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37533E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58458E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6606691E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6606691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1081089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1081089E-03 :DEN : DENSITY INTEGRALS = -1146.577409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84930 -2.84930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.16705 -2.84930 -1.31775 v5,v5c,v5x -4.16705 -2.84930 -1.31775 :VZERY:v0,v0c,v0x -0.85476 0.00000 -0.85476 v5,v5c,v5x -0.85476 0.00000 -0.85476 :VZERX:v0,v0c,v0x -0.85476 0.00000 -0.85476 v5,v5c,v5x -0.85476 0.00000 -0.85476 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3630834 -3.3630834 -3.3630834 -0.8508045 0.3915159 :EIG00006: 0.3915159 0.3915159 0.4310773 0.4310773 0.4310773 :EIG00011: 0.4660999 0.4660999 0.6595378 1.7389482 1.9229704 :EIG00016: 1.9229704 1.9229704 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365826 -3.363083 2.00000000 :BAN00003: 3 -3.364734 -3.363083 2.00000000 :BAN00004: 4 -0.850805 -0.751077 2.00000000 :BAN00005: 5 0.015680 0.391516 2.00000000 :BAN00006: 6 0.151870 0.391516 2.00000000 :BAN00007: 7 0.198939 0.391516 2.00000000 :BAN00008: 8 0.350913 0.500831 2.00000000 :BAN00009: 9 0.431077 0.520246 2.00000000 :BAN00010: 10 0.431077 0.535410 1.81310629 :BAN00011: 11 0.466100 0.698747 0.17098557 :BAN00012: 12 0.466100 0.698747 0.01590814 :BAN00013: 13 0.659538 1.221401 0.00000000 :BAN00014: 14 1.245700 1.738948 0.00000000 :BAN00015: 15 1.303134 1.922970 0.00000000 :BAN00016: 16 1.543293 1.942626 0.00000000 :BAN00017: 17 1.724474 1.998774 0.00000000 Energy to separate low and high energystates: -0.03432 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02831 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60494 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.115977 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7296 0.0269 0.0000 0.0000 0.0000 2.0497 3.6799 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: 0.0205 -0.7965 5.9896 -3.3542 0.0267 -0.7609 0.0032 -0.7695 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1520 0.1752 0.1990 5.7029 0.5061 0.0238 0.2603 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477926 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6458 3.8076 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5837 -0.7713 0.0017 -1.9330 0.0004 -2.9277 0.0002 -3.1517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3814 3.8059 0.2172 0.0196 0.4601 0.0034 0.4939 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.045736 :SUM : SUM OF EIGENVALUES = -17.352984491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098213315 Ry :2S 001: 2S -59.137745387 Ry :2PP001: 2P* -50.873717167 Ry :2P 001: 2P -49.956102048 Ry :3S 001: 3S -5.848134918 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536278604 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600741 0.000000 15286.014010 15290.614750 :RTO002: 2 15.027852 0.000000 303.051338 318.079190 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4518282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1125245 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4779264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04228 0.99876 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4023579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1173402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4803019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043447 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020513 :DIS : CHARGE DISTANCE ( 0.0043447 for atom 1 spin 1) 0.0031980 :BIG check (qbig,qrms,qtot) 0.145D-02 0.240D-02 0.320D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.20021 DISTAN 0.0014463 :CHARG: CLM CHARGE TOTAL 2.64550 DISTAN 0.0008834 :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.241D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.2928 Expected 0.1814 Next 0.7760 All 0.2551 :INFO : Bounds 0.632D-01 0.200D+00 0.129D+00 0.632D-01 :DIRM : MEMORY 2/8 RESCALE 2.407 RED 0.293 PRED 0.181 NEXT 0.776 :INFO : DMIXM and Projections 0.632D-01 0.776D+00 :DIRP : |BROYD|= 0.950D-03 |PRATT|= 0.128D-02 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.199D-02 |PRATT|= 0.278D-02 ANGLE= 7.5 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4026961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1171193 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4801846 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.543826 ------- FeO.scf0 -------- --------- :ITE387:387. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37538E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58465E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6609922E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6609922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1080776E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1080776E-03 :DEN : DENSITY INTEGRALS = -1146.576231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.84970 -2.84970 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.16751 -2.84970 -1.31781 v5,v5c,v5x -4.16751 -2.84970 -1.31781 :VZERY:v0,v0c,v0x -0.85480 0.00000 -0.85480 v5,v5c,v5x -0.85480 0.00000 -0.85480 :VZERX:v0,v0c,v0x -0.85480 0.00000 -0.85480 v5,v5c,v5x -0.85480 0.00000 -0.85480 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3631325 -3.3631325 -3.3631325 -0.8507888 0.3915228 :EIG00006: 0.3915228 0.3915228 0.4310537 0.4310537 0.4310537 :EIG00011: 0.4660692 0.4660692 0.6595686 1.7390116 1.9230007 :EIG00016: 1.9230007 1.9230007 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365875 -3.363133 2.00000000 :BAN00003: 3 -3.364783 -3.363133 2.00000000 :BAN00004: 4 -0.850789 -0.751068 2.00000000 :BAN00005: 5 0.015704 0.391523 2.00000000 :BAN00006: 6 0.151890 0.391523 2.00000000 :BAN00007: 7 0.198947 0.391523 2.00000000 :BAN00008: 8 0.350902 0.500799 2.00000000 :BAN00009: 9 0.431054 0.520212 2.00000000 :BAN00010: 10 0.431054 0.535381 1.81310144 :BAN00011: 11 0.466069 0.698717 0.17099420 :BAN00012: 12 0.466069 0.698717 0.01590436 :BAN00013: 13 0.659569 1.221421 0.00000000 :BAN00014: 14 1.245720 1.739012 0.00000000 :BAN00015: 15 1.303159 1.923001 0.00000000 :BAN00016: 16 1.543325 1.942657 0.00000000 :BAN00017: 17 1.724504 1.998807 0.00000000 Energy to separate low and high energystates: -0.03430 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02828 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.116491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7301 0.0269 0.0000 0.0000 0.0000 2.0499 3.6802 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: 0.0205 -0.7965 5.9896 -3.3542 0.0267 -0.7608 0.0032 -0.7694 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1520 0.1752 0.1991 5.7034 0.5060 0.0238 0.2602 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478049 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6458 3.8078 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5837 -0.7713 0.0017 -1.9330 0.0004 -2.9277 0.0002 -3.1517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3814 3.8060 0.2172 0.0196 0.4601 0.0034 0.4939 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.046265 :SUM : SUM OF EIGENVALUES = -17.353066719 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098252161 Ry :2S 001: 2S -59.137803455 Ry :2PP001: 2P* -50.873772782 Ry :2P 001: 2P -49.956157874 Ry :3S 001: 3S -5.848187980 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536371921 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600522 0.000000 15286.014288 15290.614810 :RTO002: 2 15.028171 0.000000 303.051444 318.079615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4517212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1130382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4780487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04281 0.99874 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4026961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1171193 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4801846 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018369 :DIS : CHARGE DISTANCE ( 0.0039639 for atom 1 spin 1) 0.0029004 :BIG check (qbig,qrms,qtot) 0.132D-02 0.218D-02 0.290D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.20141 DISTAN 0.0012847 :CHARG: CLM CHARGE TOTAL 2.64549 DISTAN 0.0007997 :REDuction and DMIX in Broyd: 1.0942 0.2000 :INFO : Dynamic rescale 0.234D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8968 Expected 0.7760 Next 0.4685 All 0.9018 :INFO : Bounds 0.701D-01 0.200D+00 0.213D+00 0.701D-01 :DIRM : MEMORY 3/8 RESCALE 2.343 RED 0.897 PRED 0.776 NEXT 0.469 :INFO : DMIXM and Projections 0.701D-01 0.469D+00 :DIRP : |BROYD|= 0.721D-02 |PRATT|= 0.123D-02 ANGLE= 1.5 DEGREES :DIRB : |BROYD|= 0.167D-01 |PRATT|= 0.276D-02 ANGLE= 14.3 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4051807 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1156761 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4791432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.543551 ------- FeO.scf0 -------- --------- :ITE388:388. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37580E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58512E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6640797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6640797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1078057E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1078057E-03 :DEN : DENSITY INTEGRALS = -1146.585123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85269 -2.85269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17097 -2.85269 -1.31828 v5,v5c,v5x -4.17097 -2.85269 -1.31828 :VZERY:v0,v0c,v0x -0.85506 0.00000 -0.85506 v5,v5c,v5x -0.85506 0.00000 -0.85506 :VZERX:v0,v0c,v0x -0.85506 0.00000 -0.85506 v5,v5c,v5x -0.85506 0.00000 -0.85506 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3629275 -3.3629275 -3.3629275 -0.8507497 0.3914766 :EIG00006: 0.3914766 0.3914766 0.4313048 0.4313048 0.4313048 :EIG00011: 0.4662926 0.4662926 0.6598176 1.7394994 1.9233849 :EIG00016: 1.9233849 1.9233849 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365669 -3.362927 2.00000000 :BAN00003: 3 -3.364577 -3.362927 2.00000000 :BAN00004: 4 -0.850750 -0.751093 2.00000000 :BAN00005: 5 0.015898 0.391477 2.00000000 :BAN00006: 6 0.152033 0.391477 2.00000000 :BAN00007: 7 0.199040 0.391477 2.00000000 :BAN00008: 8 0.351182 0.501028 2.00000000 :BAN00009: 9 0.431305 0.520436 2.00000000 :BAN00010: 10 0.431305 0.535570 1.81304780 :BAN00011: 11 0.466293 0.698785 0.17102383 :BAN00012: 12 0.466293 0.698785 0.01592837 :BAN00013: 13 0.659818 1.221628 0.00000000 :BAN00014: 14 1.245913 1.739499 0.00000000 :BAN00015: 15 1.303365 1.923385 0.00000000 :BAN00016: 16 1.543632 1.943018 0.00000000 :BAN00017: 17 1.724789 1.999154 0.00000000 Energy to separate low and high energystates: -0.03410 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02847 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.115651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7295 0.0269 0.0000 0.0000 0.0000 2.0497 3.6798 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: 0.0205 -0.7965 5.9896 -3.3540 0.0267 -0.7609 0.0032 -0.7695 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1521 0.1751 0.1991 5.7028 0.5062 0.0238 0.2604 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.479239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8089 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5839 -0.7713 0.0017 -1.9337 0.0004 -2.9280 0.0002 -3.1517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8071 0.2173 0.0196 0.4603 0.0034 0.4941 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.045681 :SUM : SUM OF EIGENVALUES = -17.350368669 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.097334334 Ry :2S 001: 2S -59.137148226 Ry :2PP001: 2P* -50.873076464 Ry :2P 001: 2P -49.955465266 Ry :3S 001: 3S -5.847983279 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.537276201 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597453 0.000000 15286.005528 15290.602981 :RTO002: 2 15.031011 0.000000 303.052299 318.083310 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4507868 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1121986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4792394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04222 0.99876 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4051807 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1156761 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4791432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028514 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005937 :DIS : CHARGE DISTANCE ( 0.0028514 for atom 1 spin 1) 0.0017225 :BIG check (qbig,qrms,qtot) 0.950D-03 0.146D-02 0.172D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21077 DISTAN 0.0009131 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0005135 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.228D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.6773 Expected 0.4685 Next 0.6234 All 0.6555 :INFO : Bounds 0.107D+00 0.200D+00 0.160D+00 0.107D+00 :DIRM : MEMORY 4/8 RESCALE 2.280 RED 0.677 PRED 0.469 NEXT 0.623 :INFO : DMIXM and Projections 0.107D+00 0.623D+00 :DIRP : |BROYD|= 0.293D-02 |PRATT|= 0.129D-02 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.575D-02 |PRATT|= 0.275D-02 ANGLE= 23.7 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4060745 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1149521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4789734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.543835 ------- FeO.scf0 -------- --------- :ITE389:389. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37594E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58537E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6651101E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6651101E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1077363E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1077363E-03 :DEN : DENSITY INTEGRALS = -1146.583881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85382 -2.85382 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17229 -2.85382 -1.31847 v5,v5c,v5x -4.17229 -2.85382 -1.31847 :VZERY:v0,v0c,v0x -0.85516 0.00000 -0.85516 v5,v5c,v5x -0.85516 0.00000 -0.85516 :VZERX:v0,v0c,v0x -0.85516 0.00000 -0.85516 v5,v5c,v5x -0.85516 0.00000 -0.85516 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3630722 -3.3630722 -3.3630722 -0.8505735 0.3916530 :EIG00006: 0.3916530 0.3916530 0.4312324 0.4312324 0.4312324 :EIG00011: 0.4662018 0.4662018 0.6599618 1.7396829 1.9234870 :EIG00016: 1.9234870 1.9234870 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365813 -3.363072 2.00000000 :BAN00003: 3 -3.364722 -3.363072 2.00000000 :BAN00004: 4 -0.850574 -0.750915 2.00000000 :BAN00005: 5 0.016039 0.391653 2.00000000 :BAN00006: 6 0.152182 0.391653 2.00000000 :BAN00007: 7 0.199159 0.391653 2.00000000 :BAN00008: 8 0.351148 0.500932 2.00000000 :BAN00009: 9 0.431232 0.520339 2.00000000 :BAN00010: 10 0.431232 0.535507 1.81303746 :BAN00011: 11 0.466202 0.698772 0.17105821 :BAN00012: 12 0.466202 0.698772 0.01590432 :BAN00013: 13 0.659962 1.221743 0.00000000 :BAN00014: 14 1.246039 1.739683 0.00000000 :BAN00015: 15 1.303511 1.923487 0.00000000 :BAN00016: 16 1.543754 1.943117 0.00000000 :BAN00017: 17 1.724917 1.999274 0.00000000 Energy to separate low and high energystates: -0.03396 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02841 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117450 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7313 0.0269 0.0000 0.0000 0.0000 2.0504 3.6809 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: 0.0205 -0.7963 5.9896 -3.3542 0.0267 -0.7607 0.0032 -0.7693 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1523 0.1751 0.1995 5.7046 0.5062 0.0238 0.2601 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.479158 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8088 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7711 0.0017 -1.9334 0.0004 -2.9279 0.0002 -3.1518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3817 3.8070 0.2174 0.0196 0.4603 0.0034 0.4940 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.047349 :SUM : SUM OF EIGENVALUES = -17.349568958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.097408202 Ry :2S 001: 2S -59.137284601 Ry :2PP001: 2P* -50.873204345 Ry :2P 001: 2P -49.955593888 Ry :3S 001: 3S -5.848138122 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.537131505 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597985 0.000000 15286.005704 15290.603689 :RTO002: 2 15.031044 0.000000 303.052295 318.083340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4507360 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1139987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4791583 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04389 0.99871 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4060745 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1149521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4789734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005511 :DIS : CHARGE DISTANCE ( 0.0016411 for atom 1 spin 1) 0.0010961 :BIG check (qbig,qrms,qtot) 0.547D-03 0.866D-03 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21467 DISTAN 0.0003656 :CHARG: CLM CHARGE TOTAL 2.64546 DISTAN 0.0003375 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.233D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.5442 Expected 0.6234 Next 0.1122 All 0.6080 :INFO : Bounds 0.176D+00 0.200D+00 0.891D+00 0.176D+00 :DIRM : MEMORY 5/8 RESCALE 2.331 RED 0.544 PRED 0.623 NEXT 0.112 :INFO : DMIXM and Projections 0.176D+00 0.112D+00 :DIRP : |BROYD|= 0.444D-02 |PRATT|= 0.870D-03 ANGLE= 2.6 DEGREES :DIRB : |BROYD|= 0.110D-01 |PRATT|= 0.276D-02 ANGLE= 16.4 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4070444 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1141121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.543004 ------- FeO.scf0 -------- --------- :ITE390:390. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37611E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58571E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6669113E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6669113E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1076235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1076235E-03 :DEN : DENSITY INTEGRALS = -1146.600484 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85518 -2.85518 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17395 -2.85518 -1.31877 v5,v5c,v5x -4.17395 -2.85518 -1.31877 :VZERY:v0,v0c,v0x -0.85527 0.00000 -0.85527 v5,v5c,v5x -0.85527 0.00000 -0.85527 :VZERX:v0,v0c,v0x -0.85527 0.00000 -0.85527 v5,v5c,v5x -0.85527 0.00000 -0.85527 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627642 -3.3627642 -3.3627642 -0.8502372 0.3920087 :EIG00006: 0.3920087 0.3920087 0.4315046 0.4315046 0.4315046 :EIG00011: 0.4664761 0.4664761 0.6602368 1.7399259 1.9237718 :EIG00016: 1.9237718 1.9237718 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365506 -3.362764 2.00000000 :BAN00003: 3 -3.364414 -3.362764 2.00000000 :BAN00004: 4 -0.850237 -0.750562 2.00000000 :BAN00005: 5 0.016325 0.392009 2.00000000 :BAN00006: 6 0.152487 0.392009 2.00000000 :BAN00007: 7 0.199469 0.392009 2.00000000 :BAN00008: 8 0.351411 0.501215 2.00000000 :BAN00009: 9 0.431505 0.520626 2.00000000 :BAN00010: 10 0.431505 0.535803 1.81301507 :BAN00011: 11 0.466476 0.699108 0.17108410 :BAN00012: 12 0.466476 0.699108 0.01590083 :BAN00013: 13 0.660237 1.222016 0.00000000 :BAN00014: 14 1.246333 1.739926 0.00000000 :BAN00015: 15 1.303815 1.923772 0.00000000 :BAN00016: 16 1.544008 1.943361 0.00000000 :BAN00017: 17 1.725186 1.999546 0.00000000 Energy to separate low and high energystates: -0.03368 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02870 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60548 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117292 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7311 0.0269 0.0000 0.0000 0.0000 2.0503 3.6807 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: 0.0205 -0.7960 5.9896 -3.3539 0.0267 -0.7603 0.0032 -0.7689 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1526 0.1752 0.1996 5.7043 0.5065 0.0238 0.2608 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8084 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7707 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3819 3.8067 0.2178 0.0196 0.4605 0.0034 0.4944 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.047087 :SUM : SUM OF EIGENVALUES = -17.343532108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096422143 Ry :2S 001: 2S -59.136484270 Ry :2PP001: 2P* -50.872372765 Ry :2P 001: 2P -49.954765167 Ry :3S 001: 3S -5.847816424 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536541500 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599169 0.000000 15285.995939 15290.595108 :RTO002: 2 15.030378 0.000000 303.051902 318.082280 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4510034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1138403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4787869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04363 0.99872 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4070444 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1141121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002685 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000833 :DIS : CHARGE DISTANCE ( 0.0002685 for atom 1 spin 1) 0.0001759 :BIG check (qbig,qrms,qtot) 0.895D-04 0.141D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.22038 DISTAN 0.0000486 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0000669 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.242D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.1687 Expected 0.1122 Next 0.4267 All 0.1923 :INFO : Bounds 0.352D+00 0.200D+00 0.234D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 2.416 RED 0.169 PRED 0.112 NEXT 0.427 :INFO : DMIXM and Projections 0.200D+00 0.427D+00 :DIRP : |BROYD|= 0.959D-04 |PRATT|= 0.136D-03 ANGLE= 22.4 DEGREES :DIRB : |BROYD|= 0.455D-03 |PRATT|= 0.607D-03 ANGLE= 12.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4070922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1140797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.543196 ------- FeO.scf0 -------- --------- :ITE391:391. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37612E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58572E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6667893E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6667893E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1076001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1076001E-03 :DEN : DENSITY INTEGRALS = -1146.599238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85524 -2.85524 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17401 -2.85524 -1.31878 v5,v5c,v5x -4.17401 -2.85524 -1.31878 :VZERY:v0,v0c,v0x -0.85528 0.00000 -0.85528 v5,v5c,v5x -0.85528 0.00000 -0.85528 :VZERX:v0,v0c,v0x -0.85528 0.00000 -0.85528 v5,v5c,v5x -0.85528 0.00000 -0.85528 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3628024 -3.3628024 -3.3628024 -0.8502303 0.3920158 :EIG00006: 0.3920158 0.3920158 0.4314779 0.4314779 0.4314779 :EIG00011: 0.4664472 0.4664472 0.6602403 1.7399347 1.9237671 :EIG00016: 1.9237671 1.9237671 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365544 -3.362802 2.00000000 :BAN00003: 3 -3.364452 -3.362802 2.00000000 :BAN00004: 4 -0.850230 -0.750555 2.00000000 :BAN00005: 5 0.016328 0.392016 2.00000000 :BAN00006: 6 0.152491 0.392016 2.00000000 :BAN00007: 7 0.199469 0.392016 2.00000000 :BAN00008: 8 0.351390 0.501184 2.00000000 :BAN00009: 9 0.431478 0.520595 2.00000000 :BAN00010: 10 0.431478 0.535777 1.81301584 :BAN00011: 11 0.466447 0.699088 0.17108682 :BAN00012: 12 0.466447 0.699088 0.01589734 :BAN00013: 13 0.660240 1.222016 0.00000000 :BAN00014: 14 1.246333 1.739935 0.00000000 :BAN00015: 15 1.303818 1.923767 0.00000000 :BAN00016: 16 1.544009 1.943358 0.00000000 :BAN00017: 17 1.725187 1.999545 0.00000000 Energy to separate low and high energystates: -0.03367 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02867 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7318 0.0269 0.0000 0.0000 0.0000 2.0506 3.6811 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: 0.0205 -0.7960 5.9896 -3.3539 0.0267 -0.7603 0.0032 -0.7689 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1526 0.1752 0.1996 5.7050 0.5065 0.0238 0.2608 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8085 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7707 0.0017 -1.9329 0.0004 -2.9276 0.0002 -3.1515 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3819 3.8067 0.2178 0.0196 0.4605 0.0034 0.4943 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.047839 :SUM : SUM OF EIGENVALUES = -17.343489905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096510769 Ry :2S 001: 2S -59.136564201 Ry :2PP001: 2P* -50.872454594 Ry :2P 001: 2P -49.954846816 Ry :3S 001: 3S -5.847856874 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536533868 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599263 0.000000 15285.996810 15290.596074 :RTO002: 2 15.030433 0.000000 303.051897 318.082330 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4510250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1145408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04438 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4070922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1140797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003891 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000626 :DIS : CHARGE DISTANCE ( 0.0003891 for atom 1 spin 1) 0.0002258 :BIG check (qbig,qrms,qtot) 0.130D-03 0.197D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.22046 DISTAN 0.0001038 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0000874 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.243D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 1.7710 Expected 0.4267 Next 0.1199 All 1.3608 :INFO : Bounds 0.147D+00 0.200D+00 0.834D+00 0.147D+00 :DIRM : MEMORY 7/8 RESCALE 2.430 RED 1.771 PRED 0.427 NEXT 0.120 :INFO : DMIXM and Projections 0.147D+00 0.120D+00 :DIRP : |BROYD|= 0.143D-02 |PRATT|= 0.215D-03 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.267D-02 |PRATT|= 0.607D-03 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4066801 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1144237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542801 ------- FeO.scf0 -------- --------- :ITE392:392. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37606E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58561E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075783E-03 :DEN : DENSITY INTEGRALS = -1146.601735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85474 -2.85474 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17344 -2.85474 -1.31871 v5,v5c,v5x -4.17344 -2.85474 -1.31871 :VZERY:v0,v0c,v0x -0.85523 0.00000 -0.85523 v5,v5c,v5x -0.85523 0.00000 -0.85523 :VZERX:v0,v0c,v0x -0.85523 0.00000 -0.85523 v5,v5c,v5x -0.85523 0.00000 -0.85523 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3626806 -3.3626806 -3.3626806 -0.8502914 0.3919578 :EIG00006: 0.3919578 0.3919578 0.4315530 0.4315530 0.4315530 :EIG00011: 0.4665335 0.4665335 0.6601898 1.7398580 1.9237408 :EIG00016: 1.9237408 1.9237408 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365422 -3.362681 2.00000000 :BAN00003: 3 -3.364330 -3.362681 2.00000000 :BAN00004: 4 -0.850291 -0.750615 2.00000000 :BAN00005: 5 0.016281 0.391958 2.00000000 :BAN00006: 6 0.152441 0.391958 2.00000000 :BAN00007: 7 0.199438 0.391958 2.00000000 :BAN00008: 8 0.351441 0.501275 2.00000000 :BAN00009: 9 0.431553 0.520687 2.00000000 :BAN00010: 10 0.431553 0.535850 1.81302018 :BAN00011: 11 0.466534 0.699138 0.17106909 :BAN00012: 12 0.466534 0.699138 0.01591073 :BAN00013: 13 0.660190 1.221981 0.00000000 :BAN00014: 14 1.246296 1.739858 0.00000000 :BAN00015: 15 1.303771 1.923741 0.00000000 :BAN00016: 16 1.543967 1.943328 0.00000000 :BAN00017: 17 1.725144 1.999507 0.00000000 Energy to separate low and high energystates: -0.03372 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02875 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60553 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117150 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1647 5.7309 0.0269 0.0000 0.0000 0.0000 2.0503 3.6806 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: 0.0205 -0.7961 5.9896 -3.3538 0.0267 -0.7604 0.0032 -0.7690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1525 0.1752 0.1995 5.7042 0.5065 0.0238 0.2608 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8085 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7708 0.0017 -1.9330 0.0004 -2.9275 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3819 3.8067 0.2177 0.0196 0.4606 0.0034 0.4944 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.047092 :SUM : SUM OF EIGENVALUES = -17.343077518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096384618 Ry :2S 001: 2S -59.136413891 Ry :2PP001: 2P* -50.872307570 Ry :2P 001: 2P -49.954699509 Ry :3S 001: 3S -5.847727747 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536524677 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599145 0.000000 15285.996033 15290.595178 :RTO002: 2 15.030330 0.000000 303.051815 318.082146 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4511099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1136974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788282 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04364 0.99872 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4066801 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1144237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000582 :DIS : CHARGE DISTANCE ( 0.0005979 for atom 1 spin 1) 0.0003280 :BIG check (qbig,qrms,qtot) 0.199D-03 0.300D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21868 DISTAN 0.0001432 :CHARG: CLM CHARGE TOTAL 2.64548 DISTAN 0.0001353 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.245D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.4665 Expected 0.1199 Next 0.0275 All 1.5281 :INFO : Bounds 0.962D-01 0.200D+00 0.364D+01 0.962D-01 :DIRM : MEMORY 8/8 RESCALE 2.454 RED 1.467 PRED 0.120 NEXT 0.027 :INFO : DMIXM and Projections 0.962D-01 0.275D-01 :DIRP : |BROYD|= 0.471D-03 |PRATT|= 0.196D-03 ANGLE= 10.1 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.608D-03 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4068513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1143010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.543173 ------- FeO.scf0 -------- --------- :ITE393:393. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37609E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58565E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075396E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075396E-03 :DEN : DENSITY INTEGRALS = -1146.600568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85494 -2.85494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17368 -2.85494 -1.31874 v5,v5c,v5x -4.17368 -2.85494 -1.31874 :VZERY:v0,v0c,v0x -0.85525 0.00000 -0.85525 v5,v5c,v5x -0.85525 0.00000 -0.85525 :VZERX:v0,v0c,v0x -0.85525 0.00000 -0.85525 v5,v5c,v5x -0.85525 0.00000 -0.85525 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627276 -3.3627276 -3.3627276 -0.8502671 0.3919809 :EIG00006: 0.3919809 0.3919809 0.4315246 0.4315246 0.4315246 :EIG00011: 0.4665007 0.4665007 0.6602110 1.7398920 1.9237522 :EIG00016: 1.9237522 1.9237522 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365469 -3.362728 2.00000000 :BAN00003: 3 -3.364377 -3.362728 2.00000000 :BAN00004: 4 -0.850267 -0.750591 2.00000000 :BAN00005: 5 0.016300 0.391981 2.00000000 :BAN00006: 6 0.152461 0.391981 2.00000000 :BAN00007: 7 0.199450 0.391981 2.00000000 :BAN00008: 8 0.351422 0.501240 2.00000000 :BAN00009: 9 0.431525 0.520652 2.00000000 :BAN00010: 10 0.431525 0.535822 1.81301872 :BAN00011: 11 0.466501 0.699119 0.17107579 :BAN00012: 12 0.466501 0.699119 0.01590549 :BAN00013: 13 0.660211 1.221995 0.00000000 :BAN00014: 14 1.246312 1.739892 0.00000000 :BAN00015: 15 1.303791 1.923752 0.00000000 :BAN00016: 16 1.543984 1.943340 0.00000000 :BAN00017: 17 1.725161 1.999524 0.00000000 Energy to separate low and high energystates: -0.03370 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02872 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117505 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7313 0.0269 0.0000 0.0000 0.0000 2.0504 3.6809 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: 0.0205 -0.7960 5.9896 -3.3538 0.0267 -0.7604 0.0032 -0.7690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1526 0.1752 0.1995 5.7046 0.5065 0.0238 0.2608 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8085 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7708 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3819 3.8067 0.2178 0.0196 0.4606 0.0034 0.4944 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.047412 :SUM : SUM OF EIGENVALUES = -17.343209781 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096461515 Ry :2S 001: 2S -59.136493243 Ry :2PP001: 2P* -50.872387228 Ry :2P 001: 2P -49.954779128 Ry :3S 001: 3S -5.847777911 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536516855 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599193 0.000000 15285.996743 15290.595936 :RTO002: 2 15.030371 0.000000 303.051823 318.082194 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4510767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1140525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04396 0.99871 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4068513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1143010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000179 :DIS : CHARGE DISTANCE ( 0.0002029 for atom 1 spin 1) 0.0001104 :BIG check (qbig,qrms,qtot) 0.676D-04 0.102D-03 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21925 DISTAN 0.0000486 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0000446 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.246D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.3344 Expected 0.0275 Next 0.0748 All 0.3305 :INFO : Bounds 0.200D+00 0.200D+00 0.134D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.458 RED 0.334 PRED 0.027 NEXT 0.075 :INFO : DMIXM and Projections 0.200D+00 0.748D-01 :DIRP : |BROYD|= 0.303D-03 |PRATT|= 0.139D-03 ANGLE= 4.4 DEGREES :DIRB : |BROYD|= 0.607D-03 |PRATT|= 0.418D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4069505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.543013 ------- FeO.scf0 -------- --------- :ITE394:394. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37611E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58568E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6662199E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6662199E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075255E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075255E-03 :DEN : DENSITY INTEGRALS = -1146.600218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85506 -2.85506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17383 -2.85506 -1.31876 v5,v5c,v5x -4.17383 -2.85506 -1.31876 :VZERY:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 :VZERX:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627477 -3.3627477 -3.3627477 -0.8502521 0.3919953 :EIG00006: 0.3919953 0.3919953 0.4315134 0.4315134 0.4315134 :EIG00011: 0.4664872 0.4664872 0.6602244 1.7399118 1.9237614 :EIG00016: 1.9237614 1.9237614 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365489 -3.362748 2.00000000 :BAN00003: 3 -3.364397 -3.362748 2.00000000 :BAN00004: 4 -0.850252 -0.750577 2.00000000 :BAN00005: 5 0.016312 0.391995 2.00000000 :BAN00006: 6 0.152474 0.391995 2.00000000 :BAN00007: 7 0.199460 0.391995 2.00000000 :BAN00008: 8 0.351416 0.501226 2.00000000 :BAN00009: 9 0.431513 0.520637 2.00000000 :BAN00010: 10 0.431513 0.535811 1.81301751 :BAN00011: 11 0.466487 0.699113 0.17107956 :BAN00012: 12 0.466487 0.699113 0.01590293 :BAN00013: 13 0.660224 1.222005 0.00000000 :BAN00014: 14 1.246323 1.739912 0.00000000 :BAN00015: 15 1.303804 1.923761 0.00000000 :BAN00016: 16 1.543996 1.943349 0.00000000 :BAN00017: 17 1.725173 1.999535 0.00000000 Energy to separate low and high energystates: -0.03369 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02871 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60555 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7315 0.0269 0.0000 0.0000 0.0000 2.0505 3.6810 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: 0.0205 -0.7960 5.9896 -3.3538 0.0267 -0.7603 0.0032 -0.7690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1526 0.1752 0.1998 5.7047 0.5065 0.0238 0.2604 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8085 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7708 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3819 3.8067 0.2177 0.0196 0.4606 0.0034 0.4943 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.047593 :SUM : SUM OF EIGENVALUES = -17.343203523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096479585 Ry :2S 001: 2S -59.136518185 Ry :2PP001: 2P* -50.872411366 Ry :2P 001: 2P -49.954803334 Ry :3S 001: 3S -5.847799407 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536512998 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599221 0.000000 15285.996864 15290.596086 :RTO002: 2 15.030396 0.000000 303.051832 318.082229 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4510618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142465 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788280 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04414 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4069505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000166 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000051 :DIS : CHARGE DISTANCE ( 0.0000166 for atom 1 spin 1) 0.0000108 :BIG check (qbig,qrms,qtot) 0.553D-05 0.868D-05 0.108D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21962 DISTAN 0.0000077 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0000040 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.238D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.1285 Expected 0.0748 Next 0.4457 All 0.0989 :INFO : Bounds 0.400D+00 0.200D+00 0.224D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.381 RED 0.128 PRED 0.075 NEXT 0.446 :INFO : DMIXM and Projections 0.200D+00 0.446D+00 :DIRP : |BROYD|= 0.429D-04 |PRATT|= 0.213D-04 ANGLE= 144.2 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.412D-04 ANGLE= 108.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4069685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142117 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542923 ------- FeO.scf0 -------- --------- :ITE395:395. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37611E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58568E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6662301E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6662301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075216E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075216E-03 :DEN : DENSITY INTEGRALS = -1146.600132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85509 -2.85509 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17385 -2.85509 -1.31877 v5,v5c,v5x -4.17385 -2.85509 -1.31877 :VZERY:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 :VZERX:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627528 -3.3627528 -3.3627528 -0.8502495 0.3919977 :EIG00006: 0.3919977 0.3919977 0.4315102 0.4315102 0.4315102 :EIG00011: 0.4664835 0.4664835 0.6602265 1.7399152 1.9237625 :EIG00016: 1.9237625 1.9237625 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365494 -3.362753 2.00000000 :BAN00003: 3 -3.364402 -3.362753 2.00000000 :BAN00004: 4 -0.850250 -0.750574 2.00000000 :BAN00005: 5 0.016314 0.391998 2.00000000 :BAN00006: 6 0.152476 0.391998 2.00000000 :BAN00007: 7 0.199461 0.391998 2.00000000 :BAN00008: 8 0.351414 0.501222 2.00000000 :BAN00009: 9 0.431510 0.520634 2.00000000 :BAN00010: 10 0.431510 0.535808 1.81301723 :BAN00011: 11 0.466483 0.699110 0.17108040 :BAN00012: 12 0.466483 0.699110 0.01590237 :BAN00013: 13 0.660226 1.222006 0.00000000 :BAN00014: 14 1.246324 1.739915 0.00000000 :BAN00015: 15 1.303806 1.923763 0.00000000 :BAN00016: 16 1.543997 1.943350 0.00000000 :BAN00017: 17 1.725175 1.999536 0.00000000 Energy to separate low and high energystates: -0.03369 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02871 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60556 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117756 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7315 0.0269 0.0000 0.0000 0.0000 2.0505 3.6810 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: 0.0205 -0.7960 5.9896 -3.3538 0.0267 -0.7603 0.0032 -0.7689 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1526 0.1752 0.1996 5.7048 0.5065 0.0238 0.2607 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8085 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7708 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3819 3.8067 0.2177 0.0196 0.4606 0.0034 0.4944 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.047649 :SUM : SUM OF EIGENVALUES = -17.343208758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096480856 Ry :2S 001: 2S -59.136523030 Ry :2PP001: 2P* -50.872415751 Ry :2P 001: 2P -49.954807759 Ry :3S 001: 3S -5.847804856 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536513882 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599230 0.000000 15285.996850 15290.596080 :RTO002: 2 15.030404 0.000000 303.051838 318.082242 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4510597 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1143034 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04419 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4069685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142117 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000085 :DIS : CHARGE DISTANCE ( 0.0000724 for atom 1 spin 1) 0.0000405 :BIG check (qbig,qrms,qtot) 0.241D-04 0.365D-04 0.405D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21968 DISTAN 0.0000209 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0000163 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.242D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 3.4751 Expected 0.4457 Next 0.0141 All 3.7683 :INFO : Bounds 0.100D+00 0.200D+00 0.711D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.417 RED 3.475 PRED 0.446 NEXT 0.014 :INFO : DMIXM and Projections 0.100D+00 0.141D-01 :DIRP : |BROYD|= 0.885D-04 |PRATT|= 0.294D-04 ANGLE= 4.8 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.779D-04 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4069458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788259 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542894 ------- FeO.scf0 -------- --------- :ITE396:396. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37611E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58568E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6662065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6662065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075217E-03 :DEN : DENSITY INTEGRALS = -1146.600232 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85506 -2.85506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17382 -2.85506 -1.31876 v5,v5c,v5x -4.17382 -2.85506 -1.31876 :VZERY:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 :VZERX:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627489 -3.3627489 -3.3627489 -0.8502531 0.3919942 :EIG00006: 0.3919942 0.3919942 0.4315121 0.4315121 0.4315121 :EIG00011: 0.4664859 0.4664859 0.6602231 1.7399107 1.9237602 :EIG00016: 1.9237602 1.9237602 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365490 -3.362749 2.00000000 :BAN00003: 3 -3.364399 -3.362749 2.00000000 :BAN00004: 4 -0.850253 -0.750578 2.00000000 :BAN00005: 5 0.016311 0.391994 2.00000000 :BAN00006: 6 0.152473 0.391994 2.00000000 :BAN00007: 7 0.199458 0.391994 2.00000000 :BAN00008: 8 0.351414 0.501225 2.00000000 :BAN00009: 9 0.431512 0.520636 2.00000000 :BAN00010: 10 0.431512 0.535810 1.81303525 :BAN00011: 11 0.466486 0.699111 0.17108152 :BAN00012: 12 0.466486 0.699111 0.01590299 :BAN00013: 13 0.660223 1.222004 0.00000000 :BAN00014: 14 1.246321 1.739911 0.00000000 :BAN00015: 15 1.303803 1.923760 0.00000000 :BAN00016: 16 1.543994 1.943347 0.00000000 :BAN00017: 17 1.725172 1.999534 0.00000000 Energy to separate low and high energystates: -0.03369 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02871 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60555 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7315 0.0269 0.0000 0.0000 0.0000 2.0505 3.6810 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: 0.0205 -0.7960 5.9896 -3.3538 0.0267 -0.7603 0.0032 -0.7690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1526 0.1752 0.1996 5.7048 0.5065 0.0238 0.2608 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8085 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7708 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3819 3.8067 0.2178 0.0196 0.4606 0.0034 0.4944 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.047621 :SUM : SUM OF EIGENVALUES = -17.343212604 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096470614 Ry :2S 001: 2S -59.136514996 Ry :2PP001: 2P* -50.872407382 Ry :2P 001: 2P -49.954799419 Ry :3S 001: 3S -5.847800601 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536516328 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599227 0.000000 15285.996742 15290.595969 :RTO002: 2 15.030400 0.000000 303.051840 318.082240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4510636 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04416 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4069458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788259 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000034 :DIS : CHARGE DISTANCE ( 0.0000346 for atom 1 spin 1) 0.0000190 :BIG check (qbig,qrms,qtot) 0.115D-04 0.174D-04 0.190D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21957 DISTAN 0.0000091 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0000078 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.246D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.4550 Expected 0.0141 Next 0.0340 All 0.4693 :INFO : Bounds 0.200D+00 0.200D+00 0.294D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.463 RED 0.455 PRED 0.014 NEXT 0.034 :INFO : DMIXM and Projections 0.200D+00 0.340D-01 :DIRP : |BROYD|= 0.397D-04 |PRATT|= 0.260D-04 ANGLE= 3.8 DEGREES :DIRB : |BROYD|= 0.725D-04 |PRATT|= 0.733D-04 ANGLE= 45.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4069336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788288 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542907 ------- FeO.scf0 -------- --------- :ITE397:397. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37611E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58567E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661968E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661968E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075227E-03 :DEN : DENSITY INTEGRALS = -1146.600290 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85504 -2.85504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17380 -2.85504 -1.31876 v5,v5c,v5x -4.17380 -2.85504 -1.31876 :VZERY:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 :VZERX:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627461 -3.3627461 -3.3627461 -0.8502550 0.3919925 :EIG00006: 0.3919925 0.3919925 0.4315137 0.4315137 0.4315137 :EIG00011: 0.4664877 0.4664877 0.6602215 1.7399083 1.9237592 :EIG00016: 1.9237592 1.9237592 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365487 -3.362746 2.00000000 :BAN00003: 3 -3.364396 -3.362746 2.00000000 :BAN00004: 4 -0.850255 -0.750579 2.00000000 :BAN00005: 5 0.016310 0.391992 2.00000000 :BAN00006: 6 0.152472 0.391992 2.00000000 :BAN00007: 7 0.199457 0.391992 2.00000000 :BAN00008: 8 0.351415 0.501227 2.00000000 :BAN00009: 9 0.431514 0.520638 2.00000000 :BAN00010: 10 0.431514 0.535812 1.81301739 :BAN00011: 11 0.466488 0.699112 0.17107934 :BAN00012: 12 0.466488 0.699112 0.01590326 :BAN00013: 13 0.660222 1.222002 0.00000000 :BAN00014: 14 1.246320 1.739908 0.00000000 :BAN00015: 15 1.303802 1.923759 0.00000000 :BAN00016: 16 1.543993 1.943346 0.00000000 :BAN00017: 17 1.725171 1.999532 0.00000000 Energy to separate low and high energystates: -0.03369 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02871 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60555 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117697 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7315 0.0269 0.0000 0.0000 0.0000 2.0505 3.6810 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: 0.0205 -0.7960 5.9896 -3.3538 0.0267 -0.7603 0.0032 -0.7690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1526 0.1752 0.1998 5.7047 0.5065 0.0238 0.2604 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8085 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7708 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3819 3.8067 0.2177 0.0196 0.4606 0.0034 0.4943 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.047596 :SUM : SUM OF EIGENVALUES = -17.343211022 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096467064 Ry :2S 001: 2S -59.136511003 Ry :2PP001: 2P* -50.872403428 Ry :2P 001: 2P -49.954795461 Ry :3S 001: 3S -5.847797634 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536516805 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599224 0.000000 15285.996712 15290.595936 :RTO002: 2 15.030397 0.000000 303.051839 318.082236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4510655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04414 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4069336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788288 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000007 :DIS : CHARGE DISTANCE ( 0.0000061 for atom 1 spin 1) 0.0000034 :BIG check (qbig,qrms,qtot) 0.205D-05 0.309D-05 0.342D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21952 DISTAN 0.0000016 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0000014 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.253D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.1789 Expected 0.0340 Next 0.1246 All 0.1790 :INFO : Bounds 0.400D+00 0.200D+00 0.803D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.532 RED 0.179 PRED 0.034 NEXT 0.125 :INFO : DMIXM and Projections 0.200D+00 0.125D+00 :DIRP : |BROYD|= 0.287D-05 |PRATT|= 0.477D-05 ANGLE= 13.7 DEGREES :DIRB : |BROYD|= 0.564D-05 |PRATT|= 0.132D-04 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4069328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788291 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542920 ------- FeO.scf0 -------- --------- :ITE398:398. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37610E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58567E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075227E-03 :DEN : DENSITY INTEGRALS = -1146.600292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85504 -2.85504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17380 -2.85504 -1.31876 v5,v5c,v5x -4.17380 -2.85504 -1.31876 :VZERY:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 :VZERX:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627459 -3.3627459 -3.3627459 -0.8502551 0.3919924 :EIG00006: 0.3919924 0.3919924 0.4315138 0.4315138 0.4315138 :EIG00011: 0.4664878 0.4664878 0.6602214 1.7399082 1.9237592 :EIG00016: 1.9237592 1.9237592 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365487 -3.362746 2.00000000 :BAN00003: 3 -3.364396 -3.362746 2.00000000 :BAN00004: 4 -0.850255 -0.750579 2.00000000 :BAN00005: 5 0.016310 0.391992 2.00000000 :BAN00006: 6 0.152472 0.391992 2.00000000 :BAN00007: 7 0.199457 0.391992 2.00000000 :BAN00008: 8 0.351416 0.501227 2.00000000 :BAN00009: 9 0.431514 0.520638 2.00000000 :BAN00010: 10 0.431514 0.535812 1.81301735 :BAN00011: 11 0.466488 0.699112 0.17107936 :BAN00012: 12 0.466488 0.699112 0.01590329 :BAN00013: 13 0.660221 1.222002 0.00000000 :BAN00014: 14 1.246320 1.739908 0.00000000 :BAN00015: 15 1.303802 1.923759 0.00000000 :BAN00016: 16 1.543993 1.943346 0.00000000 :BAN00017: 17 1.725170 1.999532 0.00000000 Energy to separate low and high energystates: -0.03369 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02871 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60555 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7315 0.0269 0.0000 0.0000 0.0000 2.0505 3.6810 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: 0.0205 -0.7960 5.9896 -3.3538 0.0267 -0.7603 0.0032 -0.7690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1526 0.1752 0.1995 5.7047 0.5065 0.0238 0.2608 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.478829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6459 3.8085 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7708 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0621 0.3819 3.8067 0.2178 0.0196 0.4606 0.0034 0.4944 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.047591 :SUM : SUM OF EIGENVALUES = -17.343212943 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.888148888 = 42.2788944682 sum_i Sigma_oo(i)*n(i)/2= 129.615783962 *n/2= 129.784202432 :EORB -0.800845234494 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096467085 Ry :2S 001: 2S -59.136510832 Ry :2PP001: 2P* -50.872403278 Ry :2P 001: 2P -49.954795310 Ry :3S 001: 3S -5.847797462 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536516800 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599223 0.000000 15285.996713 15290.595936 :RTO002: 2 15.030396 0.000000 303.051839 318.082235 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4510654 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788293 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.04414 0.99870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4069328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788291 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000002 :DIS : CHARGE DISTANCE ( 0.0000018 for atom 1 spin 1) 0.0000010 :BIG check (qbig,qrms,qtot) 0.591D-06 0.894D-06 0.100D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21952 DISTAN 0.0000005 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0000004 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.252D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.2977 Expected 0.1246 Next 0.0526 All 0.3001 :INFO : Bounds 0.400D+00 0.200D+00 0.190D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.525 RED 0.298 PRED 0.125 NEXT 0.053 :INFO : DMIXM and Projections 0.200D+00 0.526D-01 :DIRP : |BROYD|= 0.323D-05 |PRATT|= 0.140D-05 ANGLE= 132.7 DEGREES :DIRB : |BROYD|= 0.764D-05 |PRATT|= 0.395D-05 ANGLE= 103.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4069337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788289 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542922 ------- FeO.scf0 -------- --------- :ITE399:399. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37611E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58567E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075225E-03 :DEN : DENSITY INTEGRALS = -1146.600286 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85504 -2.85504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17380 -2.85504 -1.31876 v5,v5c,v5x -4.17380 -2.85504 -1.31876 :VZERY:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 :VZERX:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627461 -3.3627461 -3.3627461 -0.8502549 0.3919925 :EIG00006: 0.3919925 0.3919925 0.4315136 0.4315136 0.4315136 :EIG00011: 0.4664877 0.4664877 0.6602216 1.7399084 1.9237593 :EIG00016: 1.9237593 1.9237593 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365488 -3.362746 2.00000000 :BAN00003: 3 -3.364396 -3.362746 2.00000000 :BAN00004: 4 -0.850255 -0.750579 2.00000000 :BAN00005: 5 0.016310 0.391993 2.00000000 :BAN00006: 6 0.152472 0.391993 2.00000000 :BAN00007: 7 0.199457 0.391993 2.00000000 :BAN00008: 8 0.351415 0.501227 2.00000000 :BAN00009: 9 0.431514 0.520638 2.00000000 :BAN00010: 10 0.431514 0.535812 1.81301727 :BAN00011: 11 0.466488 0.699112 0.17107947 :BAN00012: 12 0.466488 0.699112 0.01590327 :BAN00013: 13 0.660222 1.222002 0.00000000 :BAN00014: 14 1.246320 1.739908 0.00000000 :BAN00015: 15 1.303802 1.923759 0.00000000 :BAN00016: 16 1.543993 1.943346 0.00000000 :BAN00017: 17 1.725171 1.999532 0.00000000 Energy to separate low and high energystates: -0.03369 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02871 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.094601 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7085 0.0269 0.0000 0.0000 0.0000 2.0421 3.6664 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: 0.0205 -0.7960 5.9896 -3.3538 0.0267 -0.7603 0.0032 -0.7690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1525 0.1751 0.1995 5.6818 0.5063 0.0238 0.2607 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8071 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7708 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2177 0.0195 0.4603 0.0034 0.4941 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.021159 :SUM : SUM OF EIGENVALUES = -17.357279143 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096467689 Ry :2S 001: 2S -59.136511228 Ry :2PP001: 2P* -50.872403698 Ry :2P 001: 2P -49.954795727 Ry :3S 001: 3S -5.847797703 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536516721 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597243 0.000000 15285.996719 15290.593963 :RTO002: 2 15.027809 0.000000 303.051839 318.079648 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4493856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0911485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01770 0.99948 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4069337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0187670 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014368 :DIS : CHARGE DISTANCE ( 0.0187670 for atom 1 spin 1) 0.0101019 :BIG check (qbig,qrms,qtot) 0.626D-02 0.941D-02 0.101D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21952 DISTAN 0.0047850 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0041844 :REDuction and DMIX in Broyd: 1.0800 0.2000 :INFO : Dynamic rescale 0.248D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction ******** Expected 0.0526 Next 0.0010 All ******** :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.477 RED ******** PRED 0.053 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.965D-03 :DIRP : |BROYD|= 0.653D-04 |PRATT|= 0.689D-02 ANGLE= 86.7 DEGREES :DIRB : |BROYD|= 0.194D-03 |PRATT|= 0.197D-01 ANGLE= 100.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4069179 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788369 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553630 ------- FeO.scf0 -------- --------- :ITE400:400. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37610E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58567E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6662516E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6662516E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075392E-03 :DEN : DENSITY INTEGRALS = -1146.600342 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85502 -2.85502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17378 -2.85502 -1.31875 v5,v5c,v5x -4.17378 -2.85502 -1.31875 :VZERY:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 :VZERX:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627435 -3.3627435 -3.3627435 -0.8502570 0.3919905 :EIG00006: 0.3919905 0.3919905 0.4315151 0.4315151 0.4315151 :EIG00011: 0.4664895 0.4664895 0.6602196 1.7399047 1.9237577 :EIG00016: 1.9237577 1.9237577 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365485 -3.362744 2.00000000 :BAN00003: 3 -3.364393 -3.362744 2.00000000 :BAN00004: 4 -0.850257 -0.750581 2.00000000 :BAN00005: 5 0.016308 0.391991 2.00000000 :BAN00006: 6 0.152470 0.391991 2.00000000 :BAN00007: 7 0.199456 0.391991 2.00000000 :BAN00008: 8 0.351416 0.501229 2.00000000 :BAN00009: 9 0.431515 0.520640 2.00000000 :BAN00010: 10 0.431515 0.535813 1.81301767 :BAN00011: 11 0.466490 0.699113 0.17107873 :BAN00012: 12 0.466490 0.699113 0.01590360 :BAN00013: 13 0.660220 1.222001 0.00000000 :BAN00014: 14 1.246318 1.739905 0.00000000 :BAN00015: 15 1.303799 1.923758 0.00000000 :BAN00016: 16 1.543991 1.943345 0.00000000 :BAN00017: 17 1.725169 1.999531 0.00000000 Energy to separate low and high energystates: -0.03369 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02871 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60538 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.094324 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7082 0.0269 0.0000 0.0000 0.0000 2.0420 3.6662 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: 0.0205 -0.7960 5.9896 -3.3538 0.0267 -0.7603 0.0032 -0.7690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1525 0.1751 0.1998 5.6815 0.5063 0.0238 0.2603 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477146 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8071 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7708 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2177 0.0195 0.4603 0.0034 0.4940 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.020844 :SUM : SUM OF EIGENVALUES = -17.357436696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096465225 Ry :2S 001: 2S -59.136506135 Ry :2PP001: 2P* -50.872398812 Ry :2P 001: 2P -49.954790827 Ry :3S 001: 3S -5.847794829 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536518730 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597212 0.000000 15285.996688 15290.593900 :RTO002: 2 15.027774 0.000000 303.051840 318.079614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4493697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0908714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01739 0.99949 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4069179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788369 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0189997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014614 :DIS : CHARGE DISTANCE ( 0.0189997 for atom 1 spin 1) 0.0102305 :BIG check (qbig,qrms,qtot) 0.633D-02 0.953D-02 0.102D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21952 DISTAN 0.0048421 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0042364 :REDuction and DMIX in Broyd: 1.0797 0.2000 :INFO : Dynamic rescale 0.248D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0122 Expected 0.0010 Next 0.0009 All 1.0124 :INFO : Bounds 0.988D-01 0.200D+00 0.100D+03 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 2.482 RED 1.012 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.988D-01 0.878D-03 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.690D-02 ANGLE= 132.7 DEGREES :DIRB : |BROYD|= 0.325D-03 |PRATT|= 0.197D-01 ANGLE= 104.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4069142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788291 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553798 ------- FeO.scf0 -------- --------- :ITE401:401. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37610E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58567E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661237E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6661237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075117E-03 :DEN : DENSITY INTEGRALS = -1146.600422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85502 -2.85502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17377 -2.85502 -1.31876 v5,v5c,v5x -4.17377 -2.85502 -1.31876 :VZERY:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 :VZERX:v0,v0c,v0x -0.85526 0.00000 -0.85526 v5,v5c,v5x -0.85526 0.00000 -0.85526 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627392 -3.3627392 -3.3627392 -0.8502577 0.3919900 :EIG00006: 0.3919900 0.3919900 0.4315180 0.4315180 0.4315180 :EIG00011: 0.4664927 0.4664927 0.6602194 1.7399052 1.9237584 :EIG00016: 1.9237584 1.9237584 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365481 -3.362739 2.00000000 :BAN00003: 3 -3.364389 -3.362739 2.00000000 :BAN00004: 4 -0.850258 -0.750582 2.00000000 :BAN00005: 5 0.016308 0.391990 2.00000000 :BAN00006: 6 0.152470 0.391990 2.00000000 :BAN00007: 7 0.199456 0.391990 2.00000000 :BAN00008: 8 0.351419 0.501232 2.00000000 :BAN00009: 9 0.431518 0.520643 2.00000000 :BAN00010: 10 0.431518 0.535816 1.81301745 :BAN00011: 11 0.466493 0.699115 0.17107858 :BAN00012: 12 0.466493 0.699115 0.01590397 :BAN00013: 13 0.660219 1.222001 0.00000000 :BAN00014: 14 1.246318 1.739905 0.00000000 :BAN00015: 15 1.303800 1.923758 0.00000000 :BAN00016: 16 1.543991 1.943345 0.00000000 :BAN00017: 17 1.725169 1.999531 0.00000000 Energy to separate low and high energystates: -0.03369 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02871 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.094234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7081 0.0269 0.0000 0.0000 0.0000 2.0420 3.6662 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: 0.0205 -0.7960 5.9896 -3.3538 0.0267 -0.7603 0.0032 -0.7690 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1525 0.1751 0.1998 5.6814 0.5063 0.0238 0.2603 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477140 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8071 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7708 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2177 0.0195 0.4603 0.0034 0.4940 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.020745 :SUM : SUM OF EIGENVALUES = -17.357448398 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096461770 Ry :2S 001: 2S -59.136504459 Ry :2PP001: 2P* -50.872397138 Ry :2P 001: 2P -49.954789148 Ry :3S 001: 3S -5.847790421 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536513899 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597208 0.000000 15285.996701 15290.593909 :RTO002: 2 15.027762 0.000000 303.051832 318.079593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4493668 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0907814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01729 0.99949 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4069142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1142567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788291 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0190817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014624 :DIS : CHARGE DISTANCE ( 0.0190817 for atom 1 spin 1) 0.0102721 :BIG check (qbig,qrms,qtot) 0.636D-02 0.957D-02 0.103D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21940 DISTAN 0.0048668 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0042547 :REDuction and DMIX in Broyd: 1.0797 0.2000 :INFO : Dynamic rescale 0.247D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0047 Expected 0.0009 Next 0.0015 All 1.0044 :INFO : Bounds 0.983D-01 0.200D+00 0.679D+02 0.983D-01 :DIRM : MEMORY 8/8 RESCALE 2.472 RED 1.005 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.983D-01 0.147D-02 :DIRP : |BROYD|= 0.362D-03 |PRATT|= 0.688D-02 ANGLE= 8.5 DEGREES :DIRB : |BROYD|= 0.660D-03 |PRATT|= 0.197D-01 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4070135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1141724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553850 ------- FeO.scf0 -------- --------- :ITE402:402. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37612E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58569E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6662887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6662887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075200E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075200E-03 :DEN : DENSITY INTEGRALS = -1146.599813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85514 -2.85514 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17391 -2.85514 -1.31877 v5,v5c,v5x -4.17391 -2.85514 -1.31877 :VZERY:v0,v0c,v0x -0.85527 0.00000 -0.85527 v5,v5c,v5x -0.85527 0.00000 -0.85527 :VZERX:v0,v0c,v0x -0.85527 0.00000 -0.85527 v5,v5c,v5x -0.85527 0.00000 -0.85527 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627693 -3.3627693 -3.3627693 -0.8502424 0.3920046 :EIG00006: 0.3920046 0.3920046 0.4314993 0.4314993 0.4314993 :EIG00011: 0.4664713 0.4664713 0.6602317 1.7399236 1.9237646 :EIG00016: 1.9237646 1.9237646 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365511 -3.362769 2.00000000 :BAN00003: 3 -3.364419 -3.362769 2.00000000 :BAN00004: 4 -0.850242 -0.750567 2.00000000 :BAN00005: 5 0.016319 0.392005 2.00000000 :BAN00006: 6 0.152482 0.392005 2.00000000 :BAN00007: 7 0.199464 0.392005 2.00000000 :BAN00008: 8 0.351406 0.501209 2.00000000 :BAN00009: 9 0.431499 0.520621 2.00000000 :BAN00010: 10 0.431499 0.535798 1.81301665 :BAN00011: 11 0.466471 0.699103 0.17108273 :BAN00012: 12 0.466471 0.699103 0.01590061 :BAN00013: 13 0.660232 1.222009 0.00000000 :BAN00014: 14 1.246328 1.739924 0.00000000 :BAN00015: 15 1.303811 1.923765 0.00000000 :BAN00016: 16 1.544001 1.943352 0.00000000 :BAN00017: 17 1.725179 1.999540 0.00000000 Energy to separate low and high energystates: -0.03368 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02870 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.094456 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7084 0.0269 0.0000 0.0000 0.0000 2.0421 3.6663 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: 0.0205 -0.7960 5.9896 -3.3539 0.0267 -0.7603 0.0032 -0.7689 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1525 0.1751 0.1995 5.6816 0.5063 0.0238 0.2607 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7707 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8053 0.2177 0.0195 0.4603 0.0034 0.4941 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.020945 :SUM : SUM OF EIGENVALUES = -17.357540817 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096492604 Ry :2S 001: 2S -59.136541148 Ry :2PP001: 2P* -50.872433014 Ry :2P 001: 2P -49.954825094 Ry :3S 001: 3S -5.847822314 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536514939 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597243 0.000000 15285.996885 15290.594127 :RTO002: 2 15.027785 0.000000 303.051851 318.079636 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4493483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0910035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01749 0.99949 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4070135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1141724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0188303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014505 :DIS : CHARGE DISTANCE ( 0.0188303 for atom 1 spin 1) 0.0101404 :BIG check (qbig,qrms,qtot) 0.628D-02 0.944D-02 0.101D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21984 DISTAN 0.0048034 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0041984 :REDuction and DMIX in Broyd: 1.0799 0.2000 :INFO : Dynamic rescale 0.247D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9869 Expected 0.0015 Next 0.0028 All 0.9868 :INFO : Bounds 0.997D-01 0.200D+00 0.352D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 2.467 RED 0.987 PRED 0.001 NEXT 0.003 :INFO : DMIXM and Projections 0.997D-01 0.284D-02 :DIRP : |BROYD|= 0.524D-04 |PRATT|= 0.686D-02 ANGLE= 16.7 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.197D-01 ANGLE= 50.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4070330 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1141558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788112 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553750 ------- FeO.scf0 -------- --------- :ITE403:403. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37612E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58570E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6663114E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6663114E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075167E-03 :DEN : DENSITY INTEGRALS = -1146.599728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85516 -2.85516 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17394 -2.85516 -1.31878 v5,v5c,v5x -4.17394 -2.85516 -1.31878 :VZERY:v0,v0c,v0x -0.85527 0.00000 -0.85527 v5,v5c,v5x -0.85527 0.00000 -0.85527 :VZERX:v0,v0c,v0x -0.85527 0.00000 -0.85527 v5,v5c,v5x -0.85527 0.00000 -0.85527 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627750 -3.3627750 -3.3627750 -0.8502392 0.3920078 :EIG00006: 0.3920078 0.3920078 0.4314958 0.4314958 0.4314958 :EIG00011: 0.4664671 0.4664671 0.6602342 1.7399274 1.9237659 :EIG00016: 1.9237659 1.9237659 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365516 -3.362775 2.00000000 :BAN00003: 3 -3.364425 -3.362775 2.00000000 :BAN00004: 4 -0.850239 -0.750564 2.00000000 :BAN00005: 5 0.016322 0.392008 2.00000000 :BAN00006: 6 0.152484 0.392008 2.00000000 :BAN00007: 7 0.199466 0.392008 2.00000000 :BAN00008: 8 0.351403 0.501205 2.00000000 :BAN00009: 9 0.431496 0.520616 2.00000000 :BAN00010: 10 0.431496 0.535794 1.81301619 :BAN00011: 11 0.466467 0.699101 0.17108384 :BAN00012: 12 0.466467 0.699101 0.01589996 :BAN00013: 13 0.660234 1.222011 0.00000000 :BAN00014: 14 1.246330 1.739927 0.00000000 :BAN00015: 15 1.303814 1.923766 0.00000000 :BAN00016: 16 1.544003 1.943353 0.00000000 :BAN00017: 17 1.725181 1.999542 0.00000000 Energy to separate low and high energystates: -0.03368 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02869 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.094510 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7084 0.0269 0.0000 0.0000 0.0000 2.0421 3.6663 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: 0.0205 -0.7960 5.9896 -3.3539 0.0267 -0.7603 0.0032 -0.7689 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1525 0.1751 0.1998 5.6817 0.5063 0.0238 0.2603 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7707 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8053 0.2177 0.0195 0.4603 0.0034 0.4940 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.020996 :SUM : SUM OF EIGENVALUES = -17.357548935 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096493896 Ry :2S 001: 2S -59.136546041 Ry :2PP001: 2P* -50.872437419 Ry :2P 001: 2P -49.954829541 Ry :3S 001: 3S -5.847828314 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536514858 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597255 0.000000 15285.996864 15290.594119 :RTO002: 2 15.027789 0.000000 303.051856 318.079646 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4493461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0910575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01754 0.99948 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4070330 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1141558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788112 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0187722 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014484 :DIS : CHARGE DISTANCE ( 0.0187722 for atom 1 spin 1) 0.0101103 :BIG check (qbig,qrms,qtot) 0.626D-02 0.941D-02 0.101D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21990 DISTAN 0.0047901 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0041857 :REDuction and DMIX in Broyd: 1.0800 0.2000 :INFO : Dynamic rescale 0.256D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9971 Expected 0.0028 Next 0.0032 All 0.9970 :INFO : Bounds 0.100D+00 0.200D+00 0.309D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.555 RED 0.997 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.323D-02 :DIRP : |BROYD|= 0.841D-04 |PRATT|= 0.711D-02 ANGLE= 175.8 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.198D-01 ANGLE= 135.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4070090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1141732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553724 ------- FeO.scf0 -------- --------- :ITE404:404. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37612E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58569E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6663022E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6663022E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075185E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075185E-03 :DEN : DENSITY INTEGRALS = -1146.599872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85513 -2.85513 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17390 -2.85513 -1.31877 v5,v5c,v5x -4.17390 -2.85513 -1.31877 :VZERY:v0,v0c,v0x -0.85527 0.00000 -0.85527 v5,v5c,v5x -0.85527 0.00000 -0.85527 :VZERX:v0,v0c,v0x -0.85527 0.00000 -0.85527 v5,v5c,v5x -0.85527 0.00000 -0.85527 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3627693 -3.3627693 -3.3627693 -0.8502427 0.3920045 :EIG00006: 0.3920045 0.3920045 0.4314990 0.4314990 0.4314990 :EIG00011: 0.4664709 0.4664709 0.6602310 1.7399226 1.9237640 :EIG00016: 1.9237640 1.9237640 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365511 -3.362769 2.00000000 :BAN00003: 3 -3.364419 -3.362769 2.00000000 :BAN00004: 4 -0.850243 -0.750567 2.00000000 :BAN00005: 5 0.016319 0.392004 2.00000000 :BAN00006: 6 0.152481 0.392004 2.00000000 :BAN00007: 7 0.199464 0.392004 2.00000000 :BAN00008: 8 0.351405 0.501209 2.00000000 :BAN00009: 9 0.431499 0.520621 2.00000000 :BAN00010: 10 0.431499 0.535798 1.81301613 :BAN00011: 11 0.466471 0.699103 0.17108322 :BAN00012: 12 0.466471 0.699103 0.01590066 :BAN00013: 13 0.660231 1.222009 0.00000000 :BAN00014: 14 1.246327 1.739923 0.00000000 :BAN00015: 15 1.303811 1.923764 0.00000000 :BAN00016: 16 1.544000 1.943351 0.00000000 :BAN00017: 17 1.725178 1.999539 0.00000000 Energy to separate low and high energystates: -0.03368 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02870 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.094466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7084 0.0269 0.0000 0.0000 0.0000 2.0421 3.6663 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: 0.0205 -0.7960 5.9896 -3.3539 0.0267 -0.7603 0.0032 -0.7689 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1525 0.1751 0.1998 5.6817 0.5063 0.0238 0.2603 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7707 0.0017 -1.9330 0.0004 -2.9276 0.0002 -3.1514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8053 0.2177 0.0195 0.4603 0.0034 0.4940 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.020957 :SUM : SUM OF EIGENVALUES = -17.357538632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096482844 Ry :2S 001: 2S -59.136535817 Ry :2PP001: 2P* -50.872427013 Ry :2P 001: 2P -49.954819153 Ry :3S 001: 3S -5.847822226 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536516341 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597250 0.000000 15285.996757 15290.594007 :RTO002: 2 15.027784 0.000000 303.051857 318.079641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4493506 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0910134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771363 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01750 0.99949 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4070090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1141732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4788178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0188218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014539 :DIS : CHARGE DISTANCE ( 0.0188218 for atom 1 spin 1) 0.0101378 :BIG check (qbig,qrms,qtot) 0.627D-02 0.944D-02 0.101D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.21980 DISTAN 0.0048035 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0041970 :REDuction and DMIX in Broyd: 1.0799 0.2000 :INFO : Dynamic rescale 0.257D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.0027 Expected 0.0032 Next 0.0046 All 1.0027 :INFO : Bounds 0.997D-01 0.200D+00 0.216D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 2.572 RED 1.003 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.997D-01 0.463D-02 :DIRP : |BROYD|= 0.784D-03 |PRATT|= 0.716D-02 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.198D-01 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4072396 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1139957 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4787647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553744 ------- FeO.scf0 -------- --------- :ITE405:405. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37615E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58575E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6664715E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6664715E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075017E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1075017E-03 :DEN : DENSITY INTEGRALS = -1146.598695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85541 -2.85541 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17423 -2.85541 -1.31882 v5,v5c,v5x -4.17423 -2.85541 -1.31882 :VZERY:v0,v0c,v0x -0.85529 0.00000 -0.85529 v5,v5c,v5x -0.85529 0.00000 -0.85529 :VZERX:v0,v0c,v0x -0.85529 0.00000 -0.85529 v5,v5c,v5x -0.85529 0.00000 -0.85529 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3628257 -3.3628257 -3.3628257 -0.8502068 0.3920390 :EIG00006: 0.3920390 0.3920390 0.4314660 0.4314660 0.4314660 :EIG00011: 0.4664325 0.4664325 0.6602616 1.7399678 1.9237824 :EIG00016: 1.9237824 1.9237824 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365567 -3.362826 2.00000000 :BAN00003: 3 -3.364475 -3.362826 2.00000000 :BAN00004: 4 -0.850207 -0.750532 2.00000000 :BAN00005: 5 0.016347 0.392039 2.00000000 :BAN00006: 6 0.152511 0.392039 2.00000000 :BAN00007: 7 0.199484 0.392039 2.00000000 :BAN00008: 8 0.351384 0.501168 2.00000000 :BAN00009: 9 0.431466 0.520579 2.00000000 :BAN00010: 10 0.431466 0.535766 1.81301528 :BAN00011: 11 0.466432 0.699084 0.17109095 :BAN00012: 12 0.466432 0.699084 0.01589377 :BAN00013: 13 0.660262 1.222030 0.00000000 :BAN00014: 14 1.246351 1.739968 0.00000000 :BAN00015: 15 1.303840 1.923782 0.00000000 :BAN00016: 16 1.544026 1.943370 0.00000000 :BAN00017: 17 1.725205 1.999564 0.00000000 Energy to separate low and high energystates: -0.03365 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02866 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60539 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.094940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7088 0.0269 0.0000 0.0000 0.0000 2.0423 3.6666 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: 0.0205 -0.7960 5.9896 -3.3539 0.0267 -0.7603 0.0032 -0.7689 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1525 0.1751 0.1998 5.6821 0.5063 0.0238 0.2603 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477132 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7707 0.0017 -1.9329 0.0004 -2.9276 0.0002 -3.1515 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8053 0.2177 0.0195 0.4603 0.0034 0.4940 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.021390 :SUM : SUM OF EIGENVALUES = -17.357614449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096556010 Ry :2S 001: 2S -59.136616368 Ry :2PP001: 2P* -50.872506935 Ry :2P 001: 2P -49.954899122 Ry :3S 001: 3S -5.847882289 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536504937 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597326 0.000000 15285.997345 15290.594671 :RTO002: 2 15.027834 0.000000 303.051872 318.079707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4493134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0914885 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01793 0.99947 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4072396 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1139957 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4787647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0182938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014121 :DIS : CHARGE DISTANCE ( 0.0182938 for atom 1 spin 1) 0.0098529 :BIG check (qbig,qrms,qtot) 0.610D-02 0.917D-02 0.985D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.22073 DISTAN 0.0046671 :CHARG: CLM CHARGE TOTAL 2.64547 DISTAN 0.0040787 :REDuction and DMIX in Broyd: 1.0805 0.2000 :INFO : Dynamic rescale 0.258D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9717 Expected 0.0046 Next 0.0054 All 0.9718 :INFO : Bounds 0.103D+00 0.200D+00 0.184D+02 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 2.575 RED 0.972 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.103D+00 0.543D-02 :DIRP : |BROYD|= 0.351D-02 |PRATT|= 0.716D-02 ANGLE= 3.8 DEGREES :DIRB : |BROYD|= 0.634D-02 |PRATT|= 0.198D-01 ANGLE= 45.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4082787 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1131953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4785260 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553527 ------- FeO.scf0 -------- --------- :ITE406:406. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37632E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58602E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6671925E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6671925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1074210E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1074210E-03 :DEN : DENSITY INTEGRALS = -1146.593590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85668 -2.85668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17571 -2.85668 -1.31904 v5,v5c,v5x -4.17571 -2.85668 -1.31904 :VZERY:v0,v0c,v0x -0.85541 0.00000 -0.85541 v5,v5c,v5x -0.85541 0.00000 -0.85541 :VZERX:v0,v0c,v0x -0.85541 0.00000 -0.85541 v5,v5c,v5x -0.85541 0.00000 -0.85541 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3630765 -3.3630765 -3.3630765 -0.8500446 0.3921954 :EIG00006: 0.3921954 0.3921954 0.4313189 0.4313189 0.4313189 :EIG00011: 0.4662615 0.4662615 0.6603999 1.7401718 1.9238665 :EIG00016: 1.9238665 1.9238665 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.365817 -3.363077 2.00000000 :BAN00003: 3 -3.364725 -3.363077 2.00000000 :BAN00004: 4 -0.850045 -0.750373 2.00000000 :BAN00005: 5 0.016477 0.392195 2.00000000 :BAN00006: 6 0.152646 0.392195 2.00000000 :BAN00007: 7 0.199579 0.392195 2.00000000 :BAN00008: 8 0.351290 0.500986 2.00000000 :BAN00009: 9 0.431319 0.520397 2.00000000 :BAN00010: 10 0.431319 0.535624 1.81301173 :BAN00011: 11 0.466261 0.698998 0.17112540 :BAN00012: 12 0.466261 0.698998 0.01586286 :BAN00013: 13 0.660400 1.222129 0.00000000 :BAN00014: 14 1.246461 1.740172 0.00000000 :BAN00015: 15 1.303973 1.923867 0.00000000 :BAN00016: 16 1.544141 1.943457 0.00000000 :BAN00017: 17 1.725324 1.999674 0.00000000 Energy to separate low and high energystates: -0.03352 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02852 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60547 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.097098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7110 0.0269 0.0000 0.0000 0.0000 2.0431 3.6679 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: 0.0205 -0.7958 5.9896 -3.3542 0.0267 -0.7601 0.0032 -0.7687 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1526 0.1751 0.1996 5.6842 0.5061 0.0238 0.2608 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477113 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0200 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7706 0.0017 -1.9327 0.0004 -2.9276 0.0002 -3.1516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2179 0.0195 0.4602 0.0034 0.4939 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.023364 :SUM : SUM OF EIGENVALUES = -17.357906592 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.096864029 Ry :2S 001: 2S -59.136966116 Ry :2PP001: 2P* -50.872852636 Ry :2P 001: 2P -49.955245146 Ry :3S 001: 3S -5.848149709 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536453965 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597680 0.000000 15285.999753 15290.597433 :RTO002: 2 15.028065 0.000000 303.051949 318.080014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4491498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0936467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771127 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01991 0.99941 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4082787 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1131953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4785260 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0159005 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012237 :DIS : CHARGE DISTANCE ( 0.0159005 for atom 1 spin 1) 0.0085621 :BIG check (qbig,qrms,qtot) 0.530D-02 0.797D-02 0.856D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.22487 DISTAN 0.0040507 :CHARG: CLM CHARGE TOTAL 2.64545 DISTAN 0.0035439 :REDuction and DMIX in Broyd: 1.0830 0.2000 :INFO : Dynamic rescale 0.258D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.8684 Expected 0.0054 Next 0.0100 All 0.8687 :INFO : Bounds 0.118D+00 0.200D+00 0.999D+01 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 2.578 RED 0.868 PRED 0.005 NEXT 0.010 :INFO : DMIXM and Projections 0.118D+00 0.100D-01 :DIRP : |BROYD|= 0.433D-02 |PRATT|= 0.717D-02 ANGLE= 3.8 DEGREES :DIRB : |BROYD|= 0.785D-02 |PRATT|= 0.198D-01 ANGLE= 45.3 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4095624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1122063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4782313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552538 ------- FeO.scf0 -------- --------- :ITE407:407. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37652E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58636E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6680280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6680280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073271E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073271E-03 :DEN : DENSITY INTEGRALS = -1146.587339 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.85824 -2.85824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.17755 -2.85824 -1.31931 v5,v5c,v5x -4.17755 -2.85824 -1.31931 :VZERY:v0,v0c,v0x -0.85555 0.00000 -0.85555 v5,v5c,v5x -0.85555 0.00000 -0.85555 :VZERX:v0,v0c,v0x -0.85555 0.00000 -0.85555 v5,v5c,v5x -0.85555 0.00000 -0.85555 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3633867 -3.3633867 -3.3633867 -0.8498444 0.3923883 :EIG00006: 0.3923883 0.3923883 0.4311366 0.4311366 0.4311366 :EIG00011: 0.4660500 0.4660500 0.6605703 1.7404236 1.9239705 :EIG00016: 1.9239705 1.9239705 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.366126 -3.363387 2.00000000 :BAN00003: 3 -3.365035 -3.363387 2.00000000 :BAN00004: 4 -0.849844 -0.750177 2.00000000 :BAN00005: 5 0.016637 0.392388 2.00000000 :BAN00006: 6 0.152812 0.392388 2.00000000 :BAN00007: 7 0.199695 0.392388 2.00000000 :BAN00008: 8 0.351174 0.500761 2.00000000 :BAN00009: 9 0.431137 0.520170 2.00000000 :BAN00010: 10 0.431137 0.535448 1.81300825 :BAN00011: 11 0.466050 0.698893 0.17116717 :BAN00012: 12 0.466050 0.698893 0.01582458 :BAN00013: 13 0.660570 1.222251 0.00000000 :BAN00014: 14 1.246596 1.740424 0.00000000 :BAN00015: 15 1.304136 1.923970 0.00000000 :BAN00016: 16 1.544282 1.943563 0.00000000 :BAN00017: 17 1.725471 1.999810 0.00000000 Energy to separate low and high energystates: -0.03336 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02833 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60558 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.099873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1647 5.7137 0.0269 0.0000 0.0000 0.0000 2.0442 3.6695 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: 0.0205 -0.7956 5.9896 -3.3545 0.0267 -0.7599 0.0032 -0.7685 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1528 0.1751 0.1998 5.6870 0.5060 0.0238 0.2609 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7704 0.0017 -1.9324 0.0004 -2.9277 0.0002 -3.1518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2180 0.0195 0.4601 0.0034 0.4938 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.025932 :SUM : SUM OF EIGENVALUES = -17.358206517 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.097233380 Ry :2S 001: 2S -59.137392716 Ry :2PP001: 2P* -50.873273426 Ry :2P 001: 2P -49.955666404 Ry :3S 001: 3S -5.848480335 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536394940 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598132 0.000000 15286.002595 15290.600727 :RTO002: 2 15.028370 0.000000 303.052051 318.080421 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4489550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0964232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770997 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02248 0.99934 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4095624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1122063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4782313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0128516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009817 :DIS : CHARGE DISTANCE ( 0.0128516 for atom 1 spin 1) 0.0069166 :BIG check (qbig,qrms,qtot) 0.428D-02 0.644D-02 0.692D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.22997 DISTAN 0.0032667 :CHARG: CLM CHARGE TOTAL 2.64543 DISTAN 0.0028630 :REDuction and DMIX in Broyd: 1.0863 0.2000 :INFO : Dynamic rescale 0.258D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.8072 Expected 0.0100 Next 0.0321 All 0.8077 :INFO : Bounds 0.146D+00 0.200D+00 0.312D+01 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 2.579 RED 0.807 PRED 0.010 NEXT 0.032 :INFO : DMIXM and Projections 0.146D+00 0.321D-01 :DIRP : |BROYD|= 0.183D-01 |PRATT|= 0.716D-02 ANGLE= 3.8 DEGREES :DIRB : |BROYD|= 0.333D-01 |PRATT|= 0.198D-01 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150026 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1080078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4769897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551249 ------- FeO.scf0 -------- --------- :ITE408:408. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37738E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58777E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6715158E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6715158E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1069434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1069434E-03 :DEN : DENSITY INTEGRALS = -1146.560869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86484 -2.86484 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18530 -2.86484 -1.32046 v5,v5c,v5x -4.18530 -2.86484 -1.32046 :VZERY:v0,v0c,v0x -0.85614 0.00000 -0.85614 v5,v5c,v5x -0.85614 0.00000 -0.85614 :VZERX:v0,v0c,v0x -0.85614 0.00000 -0.85614 v5,v5c,v5x -0.85614 0.00000 -0.85614 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3647078 -3.3647078 -3.3647078 -0.8489939 0.3932080 :EIG00006: 0.3932080 0.3932080 0.4303576 0.4303576 0.4303576 :EIG00011: 0.4651485 0.4651485 0.6612919 1.7414903 1.9244106 :EIG00016: 1.9244106 1.9244106 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367441 -3.364708 2.00000000 :BAN00003: 3 -3.366353 -3.364708 2.00000000 :BAN00004: 4 -0.848994 -0.749344 2.00000000 :BAN00005: 5 0.017315 0.393208 2.00000000 :BAN00006: 6 0.153517 0.393208 2.00000000 :BAN00007: 7 0.200185 0.393208 2.00000000 :BAN00008: 8 0.350674 0.499800 2.00000000 :BAN00009: 9 0.430358 0.519203 2.00000000 :BAN00010: 10 0.430358 0.534699 1.81297778 :BAN00011: 11 0.465149 0.698444 0.17135950 :BAN00012: 12 0.465149 0.698444 0.01566271 :BAN00013: 13 0.661292 1.222765 0.00000000 :BAN00014: 14 1.247167 1.741490 0.00000000 :BAN00015: 15 1.304829 1.924411 0.00000000 :BAN00016: 16 1.544881 1.944014 0.00000000 :BAN00017: 17 1.726094 1.998180 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02756 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60599 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7249 0.0269 0.0000 0.0000 0.0000 2.0486 3.6764 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: 0.0205 -0.7948 5.9897 -3.3558 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1752 0.2003 5.6982 0.5053 0.0238 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477003 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7695 0.0017 -1.9312 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8052 0.2184 0.0195 0.4596 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036380 :SUM : SUM OF EIGENVALUES = -17.359786160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098779192 Ry :2S 001: 2S -59.139194471 Ry :2PP001: 2P* -50.875048593 Ry :2P 001: 2P -49.957443733 Ry :3S 001: 3S -5.849888155 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536149531 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600035 0.000000 15286.014356 15290.614391 :RTO002: 2 15.029614 0.000000 303.052503 318.082117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4481015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1078251 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03293 0.99903 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150026 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1080078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4769897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002932 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000669 :DIS : CHARGE DISTANCE ( 0.0002932 for atom 1 spin 1) 0.0001801 :BIG check (qbig,qrms,qtot) 0.977D-04 0.150D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25158 DISTAN 0.0000493 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0000911 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.266D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.0249 Expected 0.0321 Next 0.8971 All 0.0301 :INFO : Bounds 0.292D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 2.658 RED 0.025 PRED 0.032 NEXT 0.897 :INFO : DMIXM and Projections 0.111D+00 0.897D+00 :DIRP : |BROYD|= 0.228D-03 |PRATT|= 0.849D-04 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.627D-03 |PRATT|= 0.457D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1079553 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4769766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.546038 ------- FeO.scf0 -------- --------- :ITE409:409. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37739E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58779E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6714303E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6714303E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1069540E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1069540E-03 :DEN : DENSITY INTEGRALS = -1146.560647 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86492 -2.86492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18540 -2.86492 -1.32048 v5,v5c,v5x -4.18540 -2.86492 -1.32048 :VZERY:v0,v0c,v0x -0.85615 0.00000 -0.85615 v5,v5c,v5x -0.85615 0.00000 -0.85615 :VZERX:v0,v0c,v0x -0.85615 0.00000 -0.85615 v5,v5c,v5x -0.85615 0.00000 -0.85615 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3647258 -3.3647258 -3.3647258 -0.8489832 0.3932183 :EIG00006: 0.3932183 0.3932183 0.4303457 0.4303457 0.4303457 :EIG00011: 0.4651362 0.4651362 0.6612998 1.7415027 1.9244155 :EIG00016: 1.9244155 1.9244155 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367459 -3.364726 2.00000000 :BAN00003: 3 -3.366371 -3.364726 2.00000000 :BAN00004: 4 -0.848983 -0.749333 2.00000000 :BAN00005: 5 0.017323 0.393218 2.00000000 :BAN00006: 6 0.153526 0.393218 2.00000000 :BAN00007: 7 0.200191 0.393218 2.00000000 :BAN00008: 8 0.350666 0.499786 2.00000000 :BAN00009: 9 0.430346 0.519189 2.00000000 :BAN00010: 10 0.430346 0.534687 1.81298388 :BAN00011: 11 0.465136 0.698437 0.17135603 :BAN00012: 12 0.465136 0.698437 0.01566009 :BAN00013: 13 0.661300 1.222770 0.00000000 :BAN00014: 14 1.247173 1.741503 0.00000000 :BAN00015: 15 1.304836 1.924416 0.00000000 :BAN00016: 16 1.544888 1.944018 0.00000000 :BAN00017: 17 1.726100 1.998186 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02755 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60610 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.112153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7258 0.0269 0.0000 0.0000 0.0000 2.0489 3.6769 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: 0.0205 -0.7948 5.9897 -3.3558 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1752 0.2003 5.6990 0.5053 0.0238 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477064 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7695 0.0017 -1.9312 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2185 0.0195 0.4596 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.037365 :SUM : SUM OF EIGENVALUES = -17.359370596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098775438 Ry :2S 001: 2S -59.139205914 Ry :2PP001: 2P* -50.875057968 Ry :2P 001: 2P -49.957453288 Ry :3S 001: 3S -5.849907201 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536153031 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600146 0.000000 15286.014225 15290.614370 :RTO002: 2 15.029728 0.000000 303.052523 318.082251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4481443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1087062 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03391 0.99900 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1079553 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4769766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000909 :DIS : CHARGE DISTANCE ( 0.0005822 for atom 1 spin 1) 0.0003365 :BIG check (qbig,qrms,qtot) 0.194D-03 0.295D-03 0.337D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25183 DISTAN 0.0001749 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0001480 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.265D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 2.7579 Expected 0.8971 Next 0.1214 All 1.7264 :INFO : Bounds 0.646D-01 0.200D+00 0.824D+00 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 2.653 RED 2.758 PRED 0.897 NEXT 0.121 :INFO : DMIXM and Projections 0.646D-01 0.121D+00 :DIRP : |BROYD|= 0.550D-02 |PRATT|= 0.174D-03 ANGLE= 9.6 DEGREES :DIRB : |BROYD|= 0.969D-02 |PRATT|= 0.457D-03 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4135076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1091470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4773454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545518 ------- FeO.scf0 -------- --------- :ITE410:410. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37714E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58740E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6697627E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6697627E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071447E-03 :DEN : DENSITY INTEGRALS = -1146.568681 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86300 -2.86300 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18318 -2.86300 -1.32018 v5,v5c,v5x -4.18318 -2.86300 -1.32018 :VZERY:v0,v0c,v0x -0.85598 0.00000 -0.85598 v5,v5c,v5x -0.85598 0.00000 -0.85598 :VZERX:v0,v0c,v0x -0.85598 0.00000 -0.85598 v5,v5c,v5x -0.85598 0.00000 -0.85598 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3643603 -3.3643603 -3.3643603 -0.8492226 0.3929877 :EIG00006: 0.3929877 0.3929877 0.4305542 0.4305542 0.4305542 :EIG00011: 0.4653855 0.4653855 0.6610891 1.7411944 1.9242868 :EIG00016: 1.9242868 1.9242868 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367095 -3.364360 2.00000000 :BAN00003: 3 -3.366006 -3.364360 2.00000000 :BAN00004: 4 -0.849223 -0.749567 2.00000000 :BAN00005: 5 0.017129 0.392988 2.00000000 :BAN00006: 6 0.153325 0.392988 2.00000000 :BAN00007: 7 0.200051 0.392988 2.00000000 :BAN00008: 8 0.350796 0.500046 2.00000000 :BAN00009: 9 0.430554 0.519450 2.00000000 :BAN00010: 10 0.430554 0.534889 1.81303080 :BAN00011: 11 0.465386 0.698562 0.17126695 :BAN00012: 12 0.465386 0.698562 0.01570225 :BAN00013: 13 0.661089 1.222617 0.00000000 :BAN00014: 14 1.247006 1.741194 0.00000000 :BAN00015: 15 1.304635 1.924287 0.00000000 :BAN00016: 16 1.544712 1.943884 0.00000000 :BAN00017: 17 1.725918 1.998024 0.00000000 Energy to separate low and high energystates: -0.03287 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02776 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60601 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109222 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7229 0.0269 0.0000 0.0000 0.0000 2.0478 3.6752 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: 0.0205 -0.7950 5.9896 -3.3554 0.0268 -0.7593 0.0032 -0.7679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1531 0.1752 0.2001 5.6962 0.5055 0.0238 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477099 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7697 0.0017 -1.9315 0.0004 -2.9279 0.0002 -3.1524 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2183 0.0195 0.4598 0.0034 0.4933 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.034736 :SUM : SUM OF EIGENVALUES = -17.358855826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098221674 Ry :2S 001: 2S -59.138640582 Ry :2PP001: 2P* -50.874491344 Ry :2P 001: 2P -49.956886827 Ry :3S 001: 3S -5.849517027 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536250957 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599719 0.000000 15286.009484 15290.609203 :RTO002: 2 15.029430 0.000000 303.052467 318.081896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4484105 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1057745 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03128 0.99908 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4135076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1091470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4773454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027542 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002134 :DIS : CHARGE DISTANCE ( 0.0027542 for atom 1 spin 1) 0.0014838 :BIG check (qbig,qrms,qtot) 0.918D-03 0.138D-02 0.148D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.24557 DISTAN 0.0006993 :CHARG: CLM CHARGE TOTAL 2.64537 DISTAN 0.0006159 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.265D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 4.0813 Expected 0.1214 Next 0.0141 All 4.1388 :INFO : Bounds 0.323D-01 0.200D+00 0.709D+01 0.323D-01 :DIRM : MEMORY 8/8 RESCALE 2.654 RED 4.081 PRED 0.121 NEXT 0.014 :INFO : DMIXM and Projections 0.323D-01 0.141D-01 :DIRP : |BROYD|= 0.375D-02 |PRATT|= 0.348D-03 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.679D-02 |PRATT|= 0.945D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4145924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1083069 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.546815 ------- FeO.scf0 -------- --------- :ITE411:411. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37731E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58769E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702740E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070907E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070907E-03 :DEN : DENSITY INTEGRALS = -1146.563503 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86431 -2.86431 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18472 -2.86431 -1.32042 v5,v5c,v5x -4.18472 -2.86431 -1.32042 :VZERY:v0,v0c,v0x -0.85610 0.00000 -0.85610 v5,v5c,v5x -0.85610 0.00000 -0.85610 :VZERX:v0,v0c,v0x -0.85610 0.00000 -0.85610 v5,v5c,v5x -0.85610 0.00000 -0.85610 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646276 -3.3646276 -3.3646276 -0.8490519 0.3931522 :EIG00006: 0.3931522 0.3931522 0.4303945 0.4303945 0.4303945 :EIG00011: 0.4652030 0.4652030 0.6612320 1.7414065 1.9243739 :EIG00016: 1.9243739 1.9243739 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367361 -3.364628 2.00000000 :BAN00003: 3 -3.366273 -3.364628 2.00000000 :BAN00004: 4 -0.849052 -0.749399 2.00000000 :BAN00005: 5 0.017264 0.393152 2.00000000 :BAN00006: 6 0.153466 0.393152 2.00000000 :BAN00007: 7 0.200149 0.393152 2.00000000 :BAN00008: 8 0.350692 0.499850 2.00000000 :BAN00009: 9 0.430395 0.519253 2.00000000 :BAN00010: 10 0.430395 0.534736 1.81303229 :BAN00011: 11 0.465203 0.698471 0.17129867 :BAN00012: 12 0.465203 0.698471 0.01566903 :BAN00013: 13 0.661232 1.222718 0.00000000 :BAN00014: 14 1.247118 1.741406 0.00000000 :BAN00015: 15 1.304773 1.924374 0.00000000 :BAN00016: 16 1.544830 1.943972 0.00000000 :BAN00017: 17 1.726041 1.998133 0.00000000 Energy to separate low and high energystates: -0.03274 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02760 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60606 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7250 0.0269 0.0000 0.0000 0.0000 2.0486 3.6764 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1532 0.1752 0.2005 5.6982 0.5054 0.0238 0.2608 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2184 0.0195 0.4597 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036616 :SUM : SUM OF EIGENVALUES = -17.359321757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098502291 Ry :2S 001: 2S -59.138988035 Ry :2PP001: 2P* -50.874831213 Ry :2P 001: 2P -49.957227328 Ry :3S 001: 3S -5.849801719 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536209734 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600103 0.000000 15286.011487 15290.611590 :RTO002: 2 15.029663 0.000000 303.052576 318.082238 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4482266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1078789 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03317 0.99903 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4145924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1083069 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000352 :DIS : CHARGE DISTANCE ( 0.0003614 for atom 1 spin 1) 0.0001983 :BIG check (qbig,qrms,qtot) 0.120D-03 0.182D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.24987 DISTAN 0.0000907 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0000832 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.266D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.1324 Expected 0.0141 Next 0.0994 All 0.1343 :INFO : Bounds 0.646D-01 0.200D+00 0.101D+01 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 2.661 RED 0.132 PRED 0.014 NEXT 0.099 :INFO : DMIXM and Projections 0.646D-01 0.994D-01 :DIRP : |BROYD|= 0.492D-03 |PRATT|= 0.906D-04 ANGLE= 4.9 DEGREES :DIRB : |BROYD|= 0.880D-03 |PRATT|= 0.254D-03 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4147341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545888 ------- FeO.scf0 -------- --------- :ITE412:412. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37734E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58772E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6703430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6703430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070840E-03 :DEN : DENSITY INTEGRALS = -1146.562781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86448 -2.86448 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18493 -2.86448 -1.32045 v5,v5c,v5x -4.18493 -2.86448 -1.32045 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646630 -3.3646630 -3.3646630 -0.8490301 0.3931732 :EIG00006: 0.3931732 0.3931732 0.4303734 0.4303734 0.4303734 :EIG00011: 0.4651788 0.4651788 0.6612505 1.7414343 1.9243851 :EIG00016: 1.9243851 1.9243851 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367397 -3.364663 2.00000000 :BAN00003: 3 -3.366308 -3.364663 2.00000000 :BAN00004: 4 -0.849030 -0.749378 2.00000000 :BAN00005: 5 0.017281 0.393173 2.00000000 :BAN00006: 6 0.153484 0.393173 2.00000000 :BAN00007: 7 0.200161 0.393173 2.00000000 :BAN00008: 8 0.350679 0.499824 2.00000000 :BAN00009: 9 0.430373 0.519227 2.00000000 :BAN00010: 10 0.430373 0.534715 1.81303213 :BAN00011: 11 0.465179 0.698459 0.17130315 :BAN00012: 12 0.465179 0.698459 0.01566472 :BAN00013: 13 0.661251 1.222731 0.00000000 :BAN00014: 14 1.247133 1.741434 0.00000000 :BAN00015: 15 1.304790 1.924385 0.00000000 :BAN00016: 16 1.544845 1.943984 0.00000000 :BAN00017: 17 1.726057 1.998147 0.00000000 Energy to separate low and high energystates: -0.03272 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60609 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111719 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7254 0.0269 0.0000 0.0000 0.0000 2.0487 3.6766 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1752 0.2003 5.6986 0.5053 0.0238 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477067 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7695 0.0017 -1.9312 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2184 0.0195 0.4596 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036999 :SUM : SUM OF EIGENVALUES = -17.359317647 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098543984 Ry :2S 001: 2S -59.139036355 Ry :2PP001: 2P* -50.874878838 Ry :2P 001: 2P -49.957275009 Ry :3S 001: 3S -5.849839480 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536204834 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600160 0.000000 15286.011809 15290.611969 :RTO002: 2 15.029710 0.000000 303.052589 318.082299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4482100 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03355 0.99901 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4147341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000597 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000031 :DIS : CHARGE DISTANCE ( 0.0000597 for atom 1 spin 1) 0.0000314 :BIG check (qbig,qrms,qtot) 0.199D-04 0.299D-04 0.314D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25043 DISTAN 0.0000156 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0000115 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.263D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.1557 Expected 0.0994 Next 0.5561 All 0.1426 :INFO : Bounds 0.129D+00 0.200D+00 0.180D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 2.633 RED 0.156 PRED 0.099 NEXT 0.556 :INFO : DMIXM and Projections 0.129D+00 0.556D+00 :DIRP : |BROYD|= 0.365D-04 |PRATT|= 0.308D-04 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.907D-04 |PRATT|= 0.723D-04 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4147249 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082068 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545694 ------- FeO.scf0 -------- --------- :ITE413:413. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58772E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6703203E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6703203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070888E-03 :DEN : DENSITY INTEGRALS = -1146.562710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86447 -2.86447 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18492 -2.86447 -1.32045 v5,v5c,v5x -4.18492 -2.86447 -1.32045 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646629 -3.3646629 -3.3646629 -0.8490322 0.3931710 :EIG00006: 0.3931710 0.3931710 0.4303733 0.4303733 0.4303733 :EIG00011: 0.4651788 0.4651788 0.6612489 1.7414326 1.9243838 :EIG00016: 1.9243838 1.9243838 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367396 -3.364663 2.00000000 :BAN00003: 3 -3.366308 -3.364663 2.00000000 :BAN00004: 4 -0.849032 -0.749380 2.00000000 :BAN00005: 5 0.017279 0.393171 2.00000000 :BAN00006: 6 0.153482 0.393171 2.00000000 :BAN00007: 7 0.200159 0.393171 2.00000000 :BAN00008: 8 0.350678 0.499824 2.00000000 :BAN00009: 9 0.430373 0.519227 2.00000000 :BAN00010: 10 0.430373 0.534715 1.81303261 :BAN00011: 11 0.465179 0.698458 0.17130251 :BAN00012: 12 0.465179 0.698458 0.01566488 :BAN00013: 13 0.661249 1.222730 0.00000000 :BAN00014: 14 1.247131 1.741433 0.00000000 :BAN00015: 15 1.304789 1.924384 0.00000000 :BAN00016: 16 1.544844 1.943983 0.00000000 :BAN00017: 17 1.726056 1.998146 0.00000000 Energy to separate low and high energystates: -0.03272 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60609 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111750 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7254 0.0269 0.0000 0.0000 0.0000 2.0488 3.6767 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1752 0.2003 5.6986 0.5053 0.0238 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2184 0.0195 0.4596 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.037039 :SUM : SUM OF EIGENVALUES = -17.359311930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098552173 Ry :2S 001: 2S -59.139040199 Ry :2PP001: 2P* -50.874883268 Ry :2P 001: 2P -49.957279387 Ry :3S 001: 3S -5.849839359 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536206677 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600156 0.000000 15286.011915 15290.612070 :RTO002: 2 15.029717 0.000000 303.052587 318.082304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4482123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1083038 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03359 0.99901 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4147249 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082068 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000751 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0000751 for atom 1 spin 1) 0.0000399 :BIG check (qbig,qrms,qtot) 0.250D-04 0.376D-04 0.399D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25040 DISTAN 0.0000195 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0000153 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.262D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 1.2921 Expected 0.5561 Next 0.1053 All 1.3160 :INFO : Bounds 0.981D-01 0.200D+00 0.949D+00 0.981D-01 :DIRM : MEMORY 8/8 RESCALE 2.615 RED 1.292 PRED 0.556 NEXT 0.105 :INFO : DMIXM and Projections 0.981D-01 0.105D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.291D-04 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.291D-03 |PRATT|= 0.723D-04 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545671 ------- FeO.scf0 -------- --------- :ITE414:414. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071019E-03 :DEN : DENSITY INTEGRALS = -1146.562620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86443 -2.86443 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18487 -2.86443 -1.32044 v5,v5c,v5x -4.18487 -2.86443 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646590 -3.3646590 -3.3646590 -0.8490392 0.3931639 :EIG00006: 0.3931639 0.3931639 0.4303751 0.4303751 0.4303751 :EIG00011: 0.4651813 0.4651813 0.6612433 1.7414256 1.9243793 :EIG00016: 1.9243793 1.9243793 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367393 -3.364659 2.00000000 :BAN00003: 3 -3.366304 -3.364659 2.00000000 :BAN00004: 4 -0.849039 -0.749387 2.00000000 :BAN00005: 5 0.017274 0.393164 2.00000000 :BAN00006: 6 0.153476 0.393164 2.00000000 :BAN00007: 7 0.200154 0.393164 2.00000000 :BAN00008: 8 0.350679 0.499826 2.00000000 :BAN00009: 9 0.430375 0.519229 2.00000000 :BAN00010: 10 0.430375 0.534716 1.81303386 :BAN00011: 11 0.465181 0.698458 0.17130047 :BAN00012: 12 0.465181 0.698458 0.01566566 :BAN00013: 13 0.661243 1.222725 0.00000000 :BAN00014: 14 1.247126 1.741426 0.00000000 :BAN00015: 15 1.304783 1.924379 0.00000000 :BAN00016: 16 1.544839 1.943979 0.00000000 :BAN00017: 17 1.726050 1.998141 0.00000000 Energy to separate low and high energystates: -0.03273 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60609 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7254 0.0269 0.0000 0.0000 0.0000 2.0487 3.6766 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1532 0.1752 0.2003 5.6986 0.5053 0.0238 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477078 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2184 0.0195 0.4596 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036999 :SUM : SUM OF EIGENVALUES = -17.359348220 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098567695 Ry :2S 001: 2S -59.139044479 Ry :2PP001: 2P* -50.874889041 Ry :2P 001: 2P -49.957285028 Ry :3S 001: 3S -5.849835211 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536210350 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600133 0.000000 15286.012137 15290.612270 :RTO002: 2 15.029717 0.000000 303.052579 318.082297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4482143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03355 0.99901 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0000139 for atom 1 spin 1) 0.0000093 :BIG check (qbig,qrms,qtot) 0.464D-05 0.736D-05 0.934D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25028 DISTAN 0.0000030 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0000033 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.265D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 0.1882 Expected 0.1053 Next 0.3451 All 0.2073 :INFO : Bounds 0.200D+00 0.200D+00 0.290D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.645 RED 0.188 PRED 0.105 NEXT 0.345 :INFO : DMIXM and Projections 0.200D+00 0.345D+00 :DIRP : |BROYD|= 0.501D-04 |PRATT|= 0.932D-05 ANGLE= 124.4 DEGREES :DIRB : |BROYD|= 0.807D-04 |PRATT|= 0.306D-04 ANGLE= 126.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082299 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545690 ------- FeO.scf0 -------- --------- :ITE415:415. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702585E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702585E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071033E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071033E-03 :DEN : DENSITY INTEGRALS = -1146.562552 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86444 -2.86444 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18489 -2.86444 -1.32044 v5,v5c,v5x -4.18489 -2.86444 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646623 -3.3646623 -3.3646623 -0.8490368 0.3931663 :EIG00006: 0.3931663 0.3931663 0.4303731 0.4303731 0.4303731 :EIG00011: 0.4651791 0.4651791 0.6612452 1.7414281 1.9243803 :EIG00016: 1.9243803 1.9243803 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367396 -3.364662 2.00000000 :BAN00003: 3 -3.366307 -3.364662 2.00000000 :BAN00004: 4 -0.849037 -0.749385 2.00000000 :BAN00005: 5 0.017275 0.393166 2.00000000 :BAN00006: 6 0.153478 0.393166 2.00000000 :BAN00007: 7 0.200156 0.393166 2.00000000 :BAN00008: 8 0.350678 0.499824 2.00000000 :BAN00009: 9 0.430373 0.519227 2.00000000 :BAN00010: 10 0.430373 0.534714 1.81303386 :BAN00011: 11 0.465179 0.698457 0.17130092 :BAN00012: 12 0.465179 0.698457 0.01566522 :BAN00013: 13 0.661245 1.222727 0.00000000 :BAN00014: 14 1.247128 1.741428 0.00000000 :BAN00015: 15 1.304785 1.924380 0.00000000 :BAN00016: 16 1.544840 1.943980 0.00000000 :BAN00017: 17 1.726052 1.998142 0.00000000 Energy to separate low and high energystates: -0.03272 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60609 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7254 0.0269 0.0000 0.0000 0.0000 2.0487 3.6767 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1752 0.2003 5.6986 0.5053 0.0238 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2184 0.0195 0.4596 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.037023 :SUM : SUM OF EIGENVALUES = -17.359351437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098572778 Ry :2S 001: 2S -59.139049458 Ry :2PP001: 2P* -50.874894049 Ry :2P 001: 2P -49.957290033 Ry :3S 001: 3S -5.849838744 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536208159 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600142 0.000000 15286.012182 15290.612324 :RTO002: 2 15.029717 0.000000 303.052578 318.082296 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4482129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770757 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03357 0.99901 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082299 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000436 for atom 1 spin 1) 0.0000242 :BIG check (qbig,qrms,qtot) 0.145D-04 0.219D-04 0.242D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25034 DISTAN 0.0000101 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0000098 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.266D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 3.1625 Expected 0.3451 Next 0.0569 All 3.0046 :INFO : Bounds 0.100D+00 0.200D+00 0.176D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.659 RED 3.163 PRED 0.345 NEXT 0.057 :INFO : DMIXM and Projections 0.100D+00 0.569D-01 :DIRP : |BROYD|= 0.525D-04 |PRATT|= 0.157D-04 ANGLE= 4.3 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.460D-04 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545678 ------- FeO.scf0 -------- --------- :ITE416:416. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702441E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702441E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071065E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071065E-03 :DEN : DENSITY INTEGRALS = -1146.562632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86442 -2.86442 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18486 -2.86442 -1.32044 v5,v5c,v5x -4.18486 -2.86442 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646583 -3.3646583 -3.3646583 -0.8490391 0.3931643 :EIG00006: 0.3931643 0.3931643 0.4303755 0.4303755 0.4303755 :EIG00011: 0.4651818 0.4651818 0.6612431 1.7414249 1.9243790 :EIG00016: 1.9243790 1.9243790 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367392 -3.364658 2.00000000 :BAN00003: 3 -3.366303 -3.364658 2.00000000 :BAN00004: 4 -0.849039 -0.749387 2.00000000 :BAN00005: 5 0.017274 0.393164 2.00000000 :BAN00006: 6 0.153476 0.393164 2.00000000 :BAN00007: 7 0.200155 0.393164 2.00000000 :BAN00008: 8 0.350679 0.499827 2.00000000 :BAN00009: 9 0.430375 0.519230 2.00000000 :BAN00010: 10 0.430375 0.534717 1.81303400 :BAN00011: 11 0.465182 0.698458 0.17130033 :BAN00012: 12 0.465182 0.698458 0.01566567 :BAN00013: 13 0.661243 1.222725 0.00000000 :BAN00014: 14 1.247126 1.741425 0.00000000 :BAN00015: 15 1.304783 1.924379 0.00000000 :BAN00016: 16 1.544839 1.943978 0.00000000 :BAN00017: 17 1.726050 1.998141 0.00000000 Energy to separate low and high energystates: -0.03273 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60609 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111697 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7254 0.0269 0.0000 0.0000 0.0000 2.0487 3.6766 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1532 0.1752 0.2003 5.6986 0.5053 0.0238 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2184 0.0195 0.4596 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036992 :SUM : SUM OF EIGENVALUES = -17.359343819 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098569243 Ry :2S 001: 2S -59.139044455 Ry :2PP001: 2P* -50.874889217 Ry :2P 001: 2P -49.957285186 Ry :3S 001: 3S -5.849834500 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536207379 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600139 0.000000 15286.012161 15290.612300 :RTO002: 2 15.029711 0.000000 303.052575 318.082286 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4482162 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03354 0.99901 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000004 :DIS : CHARGE DISTANCE ( 0.0000057 for atom 1 spin 1) 0.0000031 :BIG check (qbig,qrms,qtot) 0.191D-05 0.288D-05 0.306D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25028 DISTAN 0.0000012 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0000013 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.269D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.1251 Expected 0.0569 Next 0.3177 All 0.1310 :INFO : Bounds 0.200D+00 0.200D+00 0.315D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.691 RED 0.125 PRED 0.057 NEXT 0.318 :INFO : DMIXM and Projections 0.200D+00 0.318D+00 :DIRP : |BROYD|= 0.282D-04 |PRATT|= 0.371D-05 ANGLE= 48.2 DEGREES :DIRB : |BROYD|= 0.553D-04 |PRATT|= 0.121D-04 ANGLE= 52.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146728 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082503 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770769 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545694 ------- FeO.scf0 -------- --------- :ITE417:417. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702370E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071083E-03 :DEN : DENSITY INTEGRALS = -1146.562680 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86441 -2.86441 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18485 -2.86441 -1.32044 v5,v5c,v5x -4.18485 -2.86441 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646560 -3.3646560 -3.3646560 -0.8490404 0.3931630 :EIG00006: 0.3931630 0.3931630 0.4303769 0.4303769 0.4303769 :EIG00011: 0.4651835 0.4651835 0.6612420 1.7414232 1.9243784 :EIG00016: 1.9243784 1.9243784 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367390 -3.364656 2.00000000 :BAN00003: 3 -3.366301 -3.364656 2.00000000 :BAN00004: 4 -0.849040 -0.749388 2.00000000 :BAN00005: 5 0.017273 0.393163 2.00000000 :BAN00006: 6 0.153475 0.393163 2.00000000 :BAN00007: 7 0.200154 0.393163 2.00000000 :BAN00008: 8 0.350680 0.499829 2.00000000 :BAN00009: 9 0.430377 0.519232 2.00000000 :BAN00010: 10 0.430377 0.534718 1.81303403 :BAN00011: 11 0.465183 0.698459 0.17130001 :BAN00012: 12 0.465183 0.698459 0.01566595 :BAN00013: 13 0.661242 1.222724 0.00000000 :BAN00014: 14 1.247125 1.741423 0.00000000 :BAN00015: 15 1.304782 1.924378 0.00000000 :BAN00016: 16 1.544838 1.943978 0.00000000 :BAN00017: 17 1.726049 1.998140 0.00000000 Energy to separate low and high energystates: -0.03273 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60609 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111675 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7253 0.0269 0.0000 0.0000 0.0000 2.0487 3.6766 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1532 0.1752 0.2006 5.6986 0.5053 0.0238 0.2608 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2184 0.0195 0.4596 0.0034 0.4931 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036971 :SUM : SUM OF EIGENVALUES = -17.359340348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098566813 Ry :2S 001: 2S -59.139041329 Ry :2PP001: 2P* -50.874886168 Ry :2P 001: 2P -49.957282132 Ry :3S 001: 3S -5.849831965 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536207430 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600136 0.000000 15286.012145 15290.612280 :RTO002: 2 15.029708 0.000000 303.052573 318.082282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4482175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082281 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770747 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03352 0.99902 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146728 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082503 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770769 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0000182 for atom 1 spin 1) 0.0000100 :BIG check (qbig,qrms,qtot) 0.607D-05 0.915D-05 0.100D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25025 DISTAN 0.0000053 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0000041 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.259D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 3.8298 Expected 0.3177 Next 0.0410 All 3.2615 :INFO : Bounds 0.100D+00 0.200D+00 0.244D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.589 RED 3.830 PRED 0.318 NEXT 0.041 :INFO : DMIXM and Projections 0.100D+00 0.410D-01 :DIRP : |BROYD|= 0.263D-04 |PRATT|= 0.790D-05 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.418D-04 |PRATT|= 0.196D-04 ANGLE= 45.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545704 ------- FeO.scf0 -------- --------- :ITE418:418. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071089E-03 :DEN : DENSITY INTEGRALS = -1146.562653 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86442 -2.86442 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18486 -2.86442 -1.32044 v5,v5c,v5x -4.18486 -2.86442 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646573 -3.3646573 -3.3646573 -0.8490394 0.3931640 :EIG00006: 0.3931640 0.3931640 0.4303762 0.4303762 0.4303762 :EIG00011: 0.4651826 0.4651826 0.6612429 1.7414245 1.9243790 :EIG00016: 1.9243790 1.9243790 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367391 -3.364657 2.00000000 :BAN00003: 3 -3.366302 -3.364657 2.00000000 :BAN00004: 4 -0.849039 -0.749387 2.00000000 :BAN00005: 5 0.017273 0.393164 2.00000000 :BAN00006: 6 0.153476 0.393164 2.00000000 :BAN00007: 7 0.200155 0.393164 2.00000000 :BAN00008: 8 0.350680 0.499828 2.00000000 :BAN00009: 9 0.430376 0.519231 2.00000000 :BAN00010: 10 0.430376 0.534717 1.81303397 :BAN00011: 11 0.465183 0.698459 0.17130025 :BAN00012: 12 0.465183 0.698459 0.01566578 :BAN00013: 13 0.661243 1.222725 0.00000000 :BAN00014: 14 1.247126 1.741424 0.00000000 :BAN00015: 15 1.304783 1.924379 0.00000000 :BAN00016: 16 1.544839 1.943978 0.00000000 :BAN00017: 17 1.726050 1.998141 0.00000000 Energy to separate low and high energystates: -0.03273 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60609 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7254 0.0269 0.0000 0.0000 0.0000 2.0487 3.6766 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1532 0.1752 0.2003 5.6986 0.5053 0.0238 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0108 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2184 0.0195 0.4596 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036982 :SUM : SUM OF EIGENVALUES = -17.359340988 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.925300658 = 42.284597685 sum_i Sigma_oo(i)*n(i)/2= 129.650899928 *n/2= 129.775678254 :EORB -0.797488113893 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098568660 Ry :2S 001: 2S -59.139043290 Ry :2PP001: 2P* -50.874888122 Ry :2P 001: 2P -49.957284086 Ry :3S 001: 3S -5.849833447 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536207033 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600137 0.000000 15286.012161 15290.612298 :RTO002: 2 15.029710 0.000000 303.052574 318.082283 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4482164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082400 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770747 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03353 0.99901 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082456 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000006 :DIS : CHARGE DISTANCE ( 0.0000047 for atom 1 spin 1) 0.0000026 :BIG check (qbig,qrms,qtot) 0.157D-05 0.237D-05 0.264D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25029 DISTAN 0.0000015 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0000011 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.256D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.2745 Expected 0.0410 Next 0.0684 All 0.2650 :INFO : Bounds 0.200D+00 0.200D+00 0.146D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.559 RED 0.274 PRED 0.041 NEXT 0.068 :INFO : DMIXM and Projections 0.200D+00 0.684D-01 :DIRP : |BROYD|= 0.120D-04 |PRATT|= 0.450D-05 ANGLE= 9.1 DEGREES :DIRB : |BROYD|= 0.172D-04 |PRATT|= 0.104D-04 ANGLE= 46.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545700 ------- FeO.scf0 -------- --------- :ITE419:419. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702401E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071095E-03 :DEN : DENSITY INTEGRALS = -1146.562644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86442 -2.86442 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18487 -2.86442 -1.32044 v5,v5c,v5x -4.18487 -2.86442 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646578 -3.3646578 -3.3646578 -0.8490391 0.3931643 :EIG00006: 0.3931643 0.3931643 0.4303759 0.4303759 0.4303759 :EIG00011: 0.4651823 0.4651823 0.6612432 1.7414250 1.9243792 :EIG00016: 1.9243792 1.9243792 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367391 -3.364658 2.00000000 :BAN00003: 3 -3.366303 -3.364658 2.00000000 :BAN00004: 4 -0.849039 -0.749387 2.00000000 :BAN00005: 5 0.017274 0.393164 2.00000000 :BAN00006: 6 0.153476 0.393164 2.00000000 :BAN00007: 7 0.200155 0.393164 2.00000000 :BAN00008: 8 0.350679 0.499827 2.00000000 :BAN00009: 9 0.430376 0.519230 2.00000000 :BAN00010: 10 0.430376 0.534717 1.81303394 :BAN00011: 11 0.465182 0.698459 0.17130034 :BAN00012: 12 0.465182 0.698459 0.01566572 :BAN00013: 13 0.661243 1.222725 0.00000000 :BAN00014: 14 1.247126 1.741425 0.00000000 :BAN00015: 15 1.304783 1.924379 0.00000000 :BAN00016: 16 1.544839 1.943978 0.00000000 :BAN00017: 17 1.726050 1.998141 0.00000000 Energy to separate low and high energystates: -0.03273 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60589 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7232 0.0269 0.0000 0.0000 0.0000 2.0478 3.6753 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2007 5.6964 0.5052 0.0238 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476215 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8045 0.2185 0.0195 0.4597 0.0034 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.033589 :SUM : SUM OF EIGENVALUES = -17.361437485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098569255 Ry :2S 001: 2S -59.139043926 Ry :2PP001: 2P* -50.874888754 Ry :2P 001: 2P -49.957284718 Ry :3S 001: 3S -5.849833931 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536206957 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599495 0.000000 15286.012166 15290.611661 :RTO002: 2 15.029196 0.000000 303.052574 318.081769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4479432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03014 0.99911 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007426 :DIS : CHARGE DISTANCE ( 0.0018776 for atom 1 spin 1) 0.0013101 :BIG check (qbig,qrms,qtot) 0.626D-03 0.101D-02 0.131D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25030 DISTAN 0.0005850 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0004555 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.254D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 409.5829 Expected 0.0684 Next 0.0032 All 423.2236 :INFO : Bounds 0.100D+00 0.200D+00 0.308D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.541 RED 409.583 PRED 0.068 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.324D-02 :DIRP : |BROYD|= 0.304D-04 |PRATT|= 0.864D-03 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.587D-04 |PRATT|= 0.219D-02 ANGLE= 82.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146866 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082390 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552011 ------- FeO.scf0 -------- --------- :ITE420:420. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702591E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071029E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071029E-03 :DEN : DENSITY INTEGRALS = -1146.562675 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86443 -2.86443 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18487 -2.86443 -1.32044 v5,v5c,v5x -4.18487 -2.86443 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646580 -3.3646580 -3.3646580 -0.8490384 0.3931649 :EIG00006: 0.3931649 0.3931649 0.4303758 0.4303758 0.4303758 :EIG00011: 0.4651821 0.4651821 0.6612437 1.7414256 1.9243797 :EIG00016: 1.9243797 1.9243797 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367392 -3.364658 2.00000000 :BAN00003: 3 -3.366303 -3.364658 2.00000000 :BAN00004: 4 -0.849038 -0.749386 2.00000000 :BAN00005: 5 0.017274 0.393165 2.00000000 :BAN00006: 6 0.153477 0.393165 2.00000000 :BAN00007: 7 0.200155 0.393165 2.00000000 :BAN00008: 8 0.350679 0.499827 2.00000000 :BAN00009: 9 0.430376 0.519230 2.00000000 :BAN00010: 10 0.430376 0.534717 1.81303366 :BAN00011: 11 0.465182 0.698459 0.17130067 :BAN00012: 12 0.465182 0.698459 0.01566567 :BAN00013: 13 0.661244 1.222726 0.00000000 :BAN00014: 14 1.247127 1.741426 0.00000000 :BAN00015: 15 1.304784 1.924380 0.00000000 :BAN00016: 16 1.544839 1.943979 0.00000000 :BAN00017: 17 1.726051 1.998141 0.00000000 Energy to separate low and high energystates: -0.03273 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60584 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7228 0.0269 0.0000 0.0000 0.0000 2.0477 3.6751 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2004 5.6960 0.5052 0.0238 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476183 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8045 0.2185 0.0195 0.4597 0.0034 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.033175 :SUM : SUM OF EIGENVALUES = -17.361656189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098563972 Ry :2S 001: 2S -59.139041745 Ry :2PP001: 2P* -50.874886163 Ry :2P 001: 2P -49.957282163 Ry :3S 001: 3S -5.849834161 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536207649 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599461 0.000000 15286.012095 15290.611556 :RTO002: 2 15.029151 0.000000 303.052577 318.081729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4479169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1056243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02972 0.99913 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146866 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082390 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021647 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007696 :DIS : CHARGE DISTANCE ( 0.0021647 for atom 1 spin 1) 0.0014671 :BIG check (qbig,qrms,qtot) 0.722D-03 0.115D-02 0.147D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25029 DISTAN 0.0006592 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0005177 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.252D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.1317 Expected 0.0032 Next 0.0028 All 1.1350 :INFO : Bounds 0.881D-01 0.200D+00 0.360D+02 0.881D-01 :DIRM : MEMORY 8/8 RESCALE 2.519 RED 1.132 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.881D-01 0.278D-02 :DIRP : |BROYD|= 0.183D-04 |PRATT|= 0.850D-03 ANGLE= 5.6 DEGREES :DIRB : |BROYD|= 0.345D-04 |PRATT|= 0.219D-02 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552232 ------- FeO.scf0 -------- --------- :ITE421:421. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702618E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071025E-03 :DEN : DENSITY INTEGRALS = -1146.562646 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86443 -2.86443 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18488 -2.86443 -1.32044 v5,v5c,v5x -4.18488 -2.86443 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646594 -3.3646594 -3.3646594 -0.8490376 0.3931657 :EIG00006: 0.3931657 0.3931657 0.4303750 0.4303750 0.4303750 :EIG00011: 0.4651812 0.4651812 0.6612445 1.7414267 1.9243801 :EIG00016: 1.9243801 1.9243801 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367393 -3.364659 2.00000000 :BAN00003: 3 -3.366304 -3.364659 2.00000000 :BAN00004: 4 -0.849038 -0.749386 2.00000000 :BAN00005: 5 0.017275 0.393166 2.00000000 :BAN00006: 6 0.153477 0.393166 2.00000000 :BAN00007: 7 0.200156 0.393166 2.00000000 :BAN00008: 8 0.350679 0.499826 2.00000000 :BAN00009: 9 0.430375 0.519229 2.00000000 :BAN00010: 10 0.430375 0.534716 1.81303366 :BAN00011: 11 0.465181 0.698458 0.17130083 :BAN00012: 12 0.465181 0.698458 0.01566551 :BAN00013: 13 0.661244 1.222726 0.00000000 :BAN00014: 14 1.247127 1.741427 0.00000000 :BAN00015: 15 1.304784 1.924380 0.00000000 :BAN00016: 16 1.544840 1.943979 0.00000000 :BAN00017: 17 1.726052 1.998142 0.00000000 Energy to separate low and high energystates: -0.03273 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60582 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7227 0.0269 0.0000 0.0000 0.0000 2.0476 3.6751 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2004 5.6960 0.5052 0.0238 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476176 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8044 0.2185 0.0195 0.4597 0.0034 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.033083 :SUM : SUM OF EIGENVALUES = -17.361713712 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098565617 Ry :2S 001: 2S -59.139043647 Ry :2PP001: 2P* -50.874888038 Ry :2P 001: 2P -49.957284040 Ry :3S 001: 3S -5.849835630 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536207729 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599453 0.000000 15286.012109 15290.611562 :RTO002: 2 15.029142 0.000000 303.052578 318.081720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4479093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1055471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02963 0.99913 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007748 :DIS : CHARGE DISTANCE ( 0.0022239 for atom 1 spin 1) 0.0014994 :BIG check (qbig,qrms,qtot) 0.741D-03 0.118D-02 0.150D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25031 DISTAN 0.0006745 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0005305 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.253D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.0240 Expected 0.0028 Next 0.0015 All 1.0245 :INFO : Bounds 0.860D-01 0.200D+00 0.661D+02 0.860D-01 :DIRM : MEMORY 8/8 RESCALE 2.529 RED 1.024 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.860D-01 0.151D-02 :DIRP : |BROYD|= 0.150D-04 |PRATT|= 0.852D-03 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.255D-04 |PRATT|= 0.219D-02 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146943 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552282 ------- FeO.scf0 -------- --------- :ITE422:422. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702558E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702558E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071045E-03 :DEN : DENSITY INTEGRALS = -1146.562605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86444 -2.86444 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18488 -2.86444 -1.32044 v5,v5c,v5x -4.18488 -2.86444 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646604 -3.3646604 -3.3646604 -0.8490374 0.3931658 :EIG00006: 0.3931658 0.3931658 0.4303743 0.4303743 0.4303743 :EIG00011: 0.4651805 0.4651805 0.6612447 1.7414272 1.9243802 :EIG00016: 1.9243802 1.9243802 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367394 -3.364660 2.00000000 :BAN00003: 3 -3.366306 -3.364660 2.00000000 :BAN00004: 4 -0.849037 -0.749385 2.00000000 :BAN00005: 5 0.017275 0.393166 2.00000000 :BAN00006: 6 0.153477 0.393166 2.00000000 :BAN00007: 7 0.200156 0.393166 2.00000000 :BAN00008: 8 0.350678 0.499825 2.00000000 :BAN00009: 9 0.430374 0.519228 2.00000000 :BAN00010: 10 0.430374 0.534716 1.81303381 :BAN00011: 11 0.465180 0.698458 0.17130078 :BAN00012: 12 0.465180 0.698458 0.01566541 :BAN00013: 13 0.661245 1.222726 0.00000000 :BAN00014: 14 1.247128 1.741427 0.00000000 :BAN00015: 15 1.304784 1.924380 0.00000000 :BAN00016: 16 1.544840 1.943979 0.00000000 :BAN00017: 17 1.726052 1.998142 0.00000000 Energy to separate low and high energystates: -0.03272 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60582 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7227 0.0269 0.0000 0.0000 0.0000 2.0476 3.6751 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2007 5.6959 0.5052 0.0238 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8044 0.2185 0.0195 0.4597 0.0034 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.033066 :SUM : SUM OF EIGENVALUES = -17.361731775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098569406 Ry :2S 001: 2S -59.139046263 Ry :2PP001: 2P* -50.874890816 Ry :2P 001: 2P -49.957286804 Ry :3S 001: 3S -5.849836740 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536207847 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599450 0.000000 15286.012152 15290.611602 :RTO002: 2 15.029142 0.000000 303.052577 318.081719 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4479069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1055343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02962 0.99913 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146943 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007748 :DIS : CHARGE DISTANCE ( 0.0022325 for atom 1 spin 1) 0.0015037 :BIG check (qbig,qrms,qtot) 0.744D-03 0.118D-02 0.150D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25033 DISTAN 0.0006768 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0005322 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.253D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 1.0032 Expected 0.0015 Next 0.0010 All 1.0031 :INFO : Bounds 0.857D-01 0.200D+00 0.970D+02 0.857D-01 :DIRM : MEMORY 8/8 RESCALE 2.530 RED 1.003 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.857D-01 0.103D-02 :DIRP : |BROYD|= 0.297D-04 |PRATT|= 0.853D-03 ANGLE= 162.1 DEGREES :DIRB : |BROYD|= 0.623D-04 |PRATT|= 0.219D-02 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552291 ------- FeO.scf0 -------- --------- :ITE423:423. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071068E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071068E-03 :DEN : DENSITY INTEGRALS = -1146.562616 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86443 -2.86443 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18487 -2.86443 -1.32044 v5,v5c,v5x -4.18487 -2.86443 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646589 -3.3646589 -3.3646589 -0.8490389 0.3931643 :EIG00006: 0.3931643 0.3931643 0.4303752 0.4303752 0.4303752 :EIG00011: 0.4651815 0.4651815 0.6612434 1.7414255 1.9243793 :EIG00016: 1.9243793 1.9243793 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367392 -3.364659 2.00000000 :BAN00003: 3 -3.366304 -3.364659 2.00000000 :BAN00004: 4 -0.849039 -0.749387 2.00000000 :BAN00005: 5 0.017274 0.393164 2.00000000 :BAN00006: 6 0.153476 0.393164 2.00000000 :BAN00007: 7 0.200155 0.393164 2.00000000 :BAN00008: 8 0.350679 0.499827 2.00000000 :BAN00009: 9 0.430375 0.519229 2.00000000 :BAN00010: 10 0.430375 0.534716 1.81303399 :BAN00011: 11 0.465182 0.698458 0.17130037 :BAN00012: 12 0.465182 0.698458 0.01566563 :BAN00013: 13 0.661243 1.222725 0.00000000 :BAN00014: 14 1.247126 1.741425 0.00000000 :BAN00015: 15 1.304783 1.924379 0.00000000 :BAN00016: 16 1.544839 1.943979 0.00000000 :BAN00017: 17 1.726051 1.998141 0.00000000 Energy to separate low and high energystates: -0.03273 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60582 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7227 0.0269 0.0000 0.0000 0.0000 2.0476 3.6751 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2006 5.6959 0.5052 0.0238 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8044 0.2185 0.0195 0.4597 0.0034 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.033046 :SUM : SUM OF EIGENVALUES = -17.361738048 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098570257 Ry :2S 001: 2S -59.139045380 Ry :2PP001: 2P* -50.874890157 Ry :2P 001: 2P -49.957286125 Ry :3S 001: 3S -5.849835058 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536208129 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599446 0.000000 15286.012172 15290.611618 :RTO002: 2 15.029139 0.000000 303.052576 318.081715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4479077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1055132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761742 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02960 0.99913 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007765 :DIS : CHARGE DISTANCE ( 0.0022548 for atom 1 spin 1) 0.0015157 :BIG check (qbig,qrms,qtot) 0.752D-03 0.119D-02 0.152D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25030 DISTAN 0.0006827 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0005368 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.249D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 1.0087 Expected 0.0010 Next 0.0009 All 1.0087 :INFO : Bounds 0.850D-01 0.200D+00 0.100D+03 0.850D-01 :DIRM : MEMORY 8/8 RESCALE 2.489 RED 1.009 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.850D-01 0.872D-03 :DIRP : |BROYD|= 0.181D-04 |PRATT|= 0.839D-03 ANGLE= 9.0 DEGREES :DIRB : |BROYD|= 0.306D-04 |PRATT|= 0.218D-02 ANGLE= 46.8 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082378 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552302 ------- FeO.scf0 -------- --------- :ITE424:424. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071072E-03 :DEN : DENSITY INTEGRALS = -1146.562598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86443 -2.86443 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18488 -2.86443 -1.32044 v5,v5c,v5x -4.18488 -2.86443 -1.32044 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646599 -3.3646599 -3.3646599 -0.8490381 0.3931652 :EIG00006: 0.3931652 0.3931652 0.4303746 0.4303746 0.4303746 :EIG00011: 0.4651808 0.4651808 0.6612441 1.7414264 1.9243797 :EIG00016: 1.9243797 1.9243797 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367394 -3.364660 2.00000000 :BAN00003: 3 -3.366305 -3.364660 2.00000000 :BAN00004: 4 -0.849038 -0.749386 2.00000000 :BAN00005: 5 0.017275 0.393165 2.00000000 :BAN00006: 6 0.153477 0.393165 2.00000000 :BAN00007: 7 0.200155 0.393165 2.00000000 :BAN00008: 8 0.350679 0.499826 2.00000000 :BAN00009: 9 0.430375 0.519229 2.00000000 :BAN00010: 10 0.430375 0.534716 1.81303397 :BAN00011: 11 0.465181 0.698458 0.17130054 :BAN00012: 12 0.465181 0.698458 0.01566549 :BAN00013: 13 0.661244 1.222726 0.00000000 :BAN00014: 14 1.247127 1.741426 0.00000000 :BAN00015: 15 1.304784 1.924380 0.00000000 :BAN00016: 16 1.544840 1.943979 0.00000000 :BAN00017: 17 1.726051 1.998142 0.00000000 Energy to separate low and high energystates: -0.03273 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60582 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7227 0.0269 0.0000 0.0000 0.0000 2.0476 3.6751 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2004 5.6959 0.5052 0.0238 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8044 0.2185 0.0195 0.4597 0.0034 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.033057 :SUM : SUM OF EIGENVALUES = -17.361736047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098571400 Ry :2S 001: 2S -59.139046728 Ry :2PP001: 2P* -50.874891482 Ry :2P 001: 2P -49.957287452 Ry :3S 001: 3S -5.849836172 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536207567 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599449 0.000000 15286.012181 15290.611629 :RTO002: 2 15.029140 0.000000 303.052576 318.081715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4479073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1055254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761741 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02961 0.99913 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082378 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007758 :DIS : CHARGE DISTANCE ( 0.0022421 for atom 1 spin 1) 0.0015089 :BIG check (qbig,qrms,qtot) 0.747D-03 0.119D-02 0.151D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25032 DISTAN 0.0006792 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0005341 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.246D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 0.9950 Expected 0.0009 Next 0.0010 All 0.9950 :INFO : Bounds 0.854D-01 0.200D+00 0.100D+03 0.854D-01 :DIRM : MEMORY 8/8 RESCALE 2.463 RED 0.995 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.854D-01 0.976D-03 :DIRP : |BROYD|= 0.266D-04 |PRATT|= 0.830D-03 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.479D-04 |PRATT|= 0.218D-02 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4146973 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552296 ------- FeO.scf0 -------- --------- :ITE425:425. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37733E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702493E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071071E-03 :DEN : DENSITY INTEGRALS = -1146.562563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86444 -2.86444 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18489 -2.86444 -1.32045 v5,v5c,v5x -4.18489 -2.86444 -1.32045 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646615 -3.3646615 -3.3646615 -0.8490371 0.3931661 :EIG00006: 0.3931661 0.3931661 0.4303737 0.4303737 0.4303737 :EIG00011: 0.4651797 0.4651797 0.6612451 1.7414280 1.9243804 :EIG00016: 1.9243804 1.9243804 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367395 -3.364662 2.00000000 :BAN00003: 3 -3.366307 -3.364662 2.00000000 :BAN00004: 4 -0.849037 -0.749385 2.00000000 :BAN00005: 5 0.017275 0.393166 2.00000000 :BAN00006: 6 0.153478 0.393166 2.00000000 :BAN00007: 7 0.200156 0.393166 2.00000000 :BAN00008: 8 0.350678 0.499825 2.00000000 :BAN00009: 9 0.430374 0.519228 2.00000000 :BAN00010: 10 0.430374 0.534715 1.81303395 :BAN00011: 11 0.465180 0.698457 0.17130075 :BAN00012: 12 0.465180 0.698457 0.01566530 :BAN00013: 13 0.661245 1.222727 0.00000000 :BAN00014: 14 1.247128 1.741428 0.00000000 :BAN00015: 15 1.304785 1.924380 0.00000000 :BAN00016: 16 1.544840 1.943980 0.00000000 :BAN00017: 17 1.726052 1.998142 0.00000000 Energy to separate low and high energystates: -0.03272 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02758 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60582 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7227 0.0269 0.0000 0.0000 0.0000 2.0476 3.6751 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: 0.0205 -0.7948 5.9897 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2004 5.6959 0.5052 0.0238 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8044 0.2185 0.0195 0.4597 0.0034 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.033068 :SUM : SUM OF EIGENVALUES = -17.361739720 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098573281 Ry :2S 001: 2S -59.139048965 Ry :2PP001: 2P* -50.874893681 Ry :2P 001: 2P -49.957289654 Ry :3S 001: 3S -5.849837936 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536207921 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599449 0.000000 15286.012196 15290.611644 :RTO002: 2 15.029143 0.000000 303.052577 318.081720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4479054 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1055371 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761747 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02962 0.99913 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4146973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022279 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007733 :DIS : CHARGE DISTANCE ( 0.0022279 for atom 1 spin 1) 0.0015006 :BIG check (qbig,qrms,qtot) 0.743D-03 0.118D-02 0.150D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25035 DISTAN 0.0006754 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0005309 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.242D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 0.9942 Expected 0.0010 Next 0.0020 All 0.9941 :INFO : Bounds 0.859D-01 0.200D+00 0.503D+02 0.859D-01 :DIRM : MEMORY 8/8 RESCALE 2.425 RED 0.994 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.859D-01 0.199D-02 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.818D-03 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.305D-03 |PRATT|= 0.218D-02 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4147470 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081975 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552290 ------- FeO.scf0 -------- --------- :ITE426:426. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37734E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58772E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702656E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702656E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071084E-03 :DEN : DENSITY INTEGRALS = -1146.562355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86450 -2.86450 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18496 -2.86450 -1.32046 v5,v5c,v5x -4.18496 -2.86450 -1.32046 :VZERY:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 :VZERX:v0,v0c,v0x -0.85611 0.00000 -0.85611 v5,v5c,v5x -0.85611 0.00000 -0.85611 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646713 -3.3646713 -3.3646713 -0.8490312 0.3931713 :EIG00006: 0.3931713 0.3931713 0.4303684 0.4303684 0.4303684 :EIG00011: 0.4651734 0.4651734 0.6612512 1.7414381 1.9243851 :EIG00016: 1.9243851 1.9243851 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367405 -3.364671 2.00000000 :BAN00003: 3 -3.366316 -3.364671 2.00000000 :BAN00004: 4 -0.849031 -0.749380 2.00000000 :BAN00005: 5 0.017281 0.393171 2.00000000 :BAN00006: 6 0.153483 0.393171 2.00000000 :BAN00007: 7 0.200159 0.393171 2.00000000 :BAN00008: 8 0.350675 0.499818 2.00000000 :BAN00009: 9 0.430368 0.519221 2.00000000 :BAN00010: 10 0.430368 0.534709 1.81303385 :BAN00011: 11 0.465173 0.698453 0.17130198 :BAN00012: 12 0.465173 0.698453 0.01566417 :BAN00013: 13 0.661251 1.222731 0.00000000 :BAN00014: 14 1.247132 1.741438 0.00000000 :BAN00015: 15 1.304790 1.924385 0.00000000 :BAN00016: 16 1.544846 1.943984 0.00000000 :BAN00017: 17 1.726058 1.998148 0.00000000 Energy to separate low and high energystates: -0.03272 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02757 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60583 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7228 0.0269 0.0000 0.0000 0.0000 2.0477 3.6751 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: 0.0205 -0.7948 5.9897 -3.3558 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2004 5.6960 0.5052 0.0238 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476181 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7695 0.0017 -1.9313 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8045 0.2185 0.0195 0.4597 0.0034 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.033147 :SUM : SUM OF EIGENVALUES = -17.361750610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098584869 Ry :2S 001: 2S -59.139062498 Ry :2PP001: 2P* -50.874907006 Ry :2P 001: 2P -49.957302997 Ry :3S 001: 3S -5.849848429 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536211028 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599445 0.000000 15286.012295 15290.611740 :RTO002: 2 15.029168 0.000000 303.052583 318.081751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4478936 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1056221 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02970 0.99913 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4147470 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081975 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007546 :DIS : CHARGE DISTANCE ( 0.0021298 for atom 1 spin 1) 0.0014422 :BIG check (qbig,qrms,qtot) 0.710D-03 0.113D-02 0.144D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25057 DISTAN 0.0006485 :CHARG: CLM CHARGE TOTAL 2.64535 DISTAN 0.0005089 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.243D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.9593 Expected 0.0020 Next 0.0051 All 0.9588 :INFO : Bounds 0.896D-01 0.200D+00 0.195D+02 0.896D-01 :DIRM : MEMORY 8/8 RESCALE 2.427 RED 0.959 PRED 0.002 NEXT 0.005 :INFO : DMIXM and Projections 0.896D-01 0.513D-02 :DIRP : |BROYD|= 0.359D-03 |PRATT|= 0.820D-03 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 0.626D-03 |PRATT|= 0.218D-02 ANGLE= 43.2 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4148491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081269 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770240 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552251 ------- FeO.scf0 -------- --------- :ITE427:427. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37736E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58775E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071112E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071112E-03 :DEN : DENSITY INTEGRALS = -1146.561934 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86463 -2.86463 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18512 -2.86463 -1.32048 v5,v5c,v5x -4.18512 -2.86463 -1.32048 :VZERY:v0,v0c,v0x -0.85613 0.00000 -0.85613 v5,v5c,v5x -0.85613 0.00000 -0.85613 :VZERX:v0,v0c,v0x -0.85613 0.00000 -0.85613 v5,v5c,v5x -0.85613 0.00000 -0.85613 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3646909 -3.3646909 -3.3646909 -0.8490191 0.3931819 :EIG00006: 0.3931819 0.3931819 0.4303580 0.4303580 0.4303580 :EIG00011: 0.4651609 0.4651609 0.6612640 1.7414590 1.9243949 :EIG00016: 1.9243949 1.9243949 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367424 -3.364691 2.00000000 :BAN00003: 3 -3.366336 -3.364691 2.00000000 :BAN00004: 4 -0.849019 -0.749369 2.00000000 :BAN00005: 5 0.017292 0.393182 2.00000000 :BAN00006: 6 0.153494 0.393182 2.00000000 :BAN00007: 7 0.200167 0.393182 2.00000000 :BAN00008: 8 0.350669 0.499804 2.00000000 :BAN00009: 9 0.430358 0.519207 2.00000000 :BAN00010: 10 0.430358 0.534699 1.81303358 :BAN00011: 11 0.465161 0.698446 0.17130452 :BAN00012: 12 0.465161 0.698446 0.01566190 :BAN00013: 13 0.661264 1.222740 0.00000000 :BAN00014: 14 1.247142 1.741459 0.00000000 :BAN00015: 15 1.304802 1.924395 0.00000000 :BAN00016: 16 1.544858 1.943994 0.00000000 :BAN00017: 17 1.726069 1.998159 0.00000000 Energy to separate low and high energystates: -0.03271 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02756 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60583 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7230 0.0269 0.0000 0.0000 0.0000 2.0477 3.6752 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: 0.0205 -0.7948 5.9897 -3.3558 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2005 5.6962 0.5052 0.0238 0.2614 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7695 0.0017 -1.9312 0.0004 -2.9280 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8045 0.2185 0.0195 0.4597 0.0034 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.033308 :SUM : SUM OF EIGENVALUES = -17.361769888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098608743 Ry :2S 001: 2S -59.139090093 Ry :2PP001: 2P* -50.874934215 Ry :2P 001: 2P -49.957330236 Ry :3S 001: 3S -5.849869517 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536217563 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599434 0.000000 15286.012505 15290.611939 :RTO002: 2 15.029221 0.000000 303.052596 318.081817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4478689 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1057936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02986 0.99912 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4148491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081269 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4770240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007150 :DIS : CHARGE DISTANCE ( 0.0019310 for atom 1 spin 1) 0.0013230 :BIG check (qbig,qrms,qtot) 0.644D-03 0.103D-02 0.132D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25103 DISTAN 0.0005934 :CHARG: CLM CHARGE TOTAL 2.64534 DISTAN 0.0004643 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.244D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.9137 Expected 0.0051 Next 0.0787 All 0.9127 :INFO : Bounds 0.982D-01 0.200D+00 0.127D+01 0.982D-01 :DIRM : MEMORY 8/8 RESCALE 2.443 RED 0.914 PRED 0.005 NEXT 0.079 :INFO : DMIXM and Projections 0.982D-01 0.787D-01 :DIRP : |BROYD|= 0.823D-02 |PRATT|= 0.827D-03 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.144D-01 |PRATT|= 0.218D-02 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4172099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1064921 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552170 ------- FeO.scf0 -------- --------- :ITE428:428. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37777E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58832E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6711268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6711268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071368E-03 :DEN : DENSITY INTEGRALS = -1146.552195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86762 -2.86762 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18868 -2.86762 -1.32106 v5,v5c,v5x -4.18868 -2.86762 -1.32106 :VZERY:v0,v0c,v0x -0.85640 0.00000 -0.85640 v5,v5c,v5x -0.85640 0.00000 -0.85640 :VZERX:v0,v0c,v0x -0.85640 0.00000 -0.85640 v5,v5c,v5x -0.85640 0.00000 -0.85640 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3651440 -3.3651440 -3.3651440 -0.8487405 0.3934270 :EIG00006: 0.3934270 0.3934270 0.4301147 0.4301147 0.4301147 :EIG00011: 0.4648694 0.4648694 0.6615586 1.7419407 1.9246195 :EIG00016: 1.9246195 1.9246195 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367876 -3.365144 2.00000000 :BAN00003: 3 -3.366788 -3.365144 2.00000000 :BAN00004: 4 -0.848741 -0.749115 2.00000000 :BAN00005: 5 0.017555 0.393427 2.00000000 :BAN00006: 6 0.153752 0.393427 2.00000000 :BAN00007: 7 0.200334 0.393427 2.00000000 :BAN00008: 8 0.350535 0.499489 2.00000000 :BAN00009: 9 0.430115 0.518887 2.00000000 :BAN00010: 10 0.430115 0.534447 1.81302511 :BAN00011: 11 0.464869 0.698269 0.17136542 :BAN00012: 12 0.464869 0.698269 0.01560947 :BAN00013: 13 0.661559 1.222950 0.00000000 :BAN00014: 14 1.247367 1.741941 0.00000000 :BAN00015: 15 1.305072 1.924620 0.00000000 :BAN00016: 16 1.545125 1.944223 0.00000000 :BAN00017: 17 1.726338 1.998418 0.00000000 Energy to separate low and high energystates: -0.03244 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02730 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60598 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.113078 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7268 0.0269 0.0000 0.0000 0.0000 2.0493 3.6776 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: 0.0205 -0.7945 5.9897 -3.3562 0.0268 -0.7589 0.0032 -0.7675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1530 0.1751 0.2006 5.7000 0.5050 0.0237 0.2616 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8065 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7693 0.0017 -1.9311 0.0004 -2.9283 0.0002 -3.1529 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8048 0.2187 0.0195 0.4595 0.0034 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036873 :SUM : SUM OF EIGENVALUES = -17.362305735 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099152921 Ry :2S 001: 2S -59.139727532 Ry :2PP001: 2P* -50.875561809 Ry :2P 001: 2P -49.957958631 Ry :3S 001: 3S -5.850358399 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536370237 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599183 0.000000 15286.017243 15290.616426 :RTO002: 2 15.030420 0.000000 303.052896 318.083317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4472931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1096331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03342 0.99902 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4172099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1064921 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002003 :DIS : CHARGE DISTANCE ( 0.0026241 for atom 1 spin 1) 0.0014122 :BIG check (qbig,qrms,qtot) 0.875D-03 0.132D-02 0.141D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26146 DISTAN 0.0006458 :CHARG: CLM CHARGE TOTAL 2.64530 DISTAN 0.0005526 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.246D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 1.1404 Expected 0.0787 Next 0.1552 All 1.1759 :INFO : Bounds 0.835D-01 0.200D+00 0.644D+00 0.835D-01 :DIRM : MEMORY 8/8 RESCALE 2.455 RED 1.140 PRED 0.079 NEXT 0.155 :INFO : DMIXM and Projections 0.835D-01 0.155D+00 :DIRP : |BROYD|= 0.443D-02 |PRATT|= 0.769D-03 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.779D-02 |PRATT|= 0.218D-02 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4159522 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.550382 ------- FeO.scf0 -------- --------- :ITE429:429. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37756E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58801E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6707391E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6707391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071158E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071158E-03 :DEN : DENSITY INTEGRALS = -1146.557397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86603 -2.86603 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18678 -2.86603 -1.32075 v5,v5c,v5x -4.18678 -2.86603 -1.32075 :VZERY:v0,v0c,v0x -0.85625 0.00000 -0.85625 v5,v5c,v5x -0.85625 0.00000 -0.85625 :VZERX:v0,v0c,v0x -0.85625 0.00000 -0.85625 v5,v5c,v5x -0.85625 0.00000 -0.85625 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648883 -3.3648883 -3.3648883 -0.8489039 0.3932784 :EIG00006: 0.3932784 0.3932784 0.4302554 0.4302554 0.4302554 :EIG00011: 0.4650360 0.4650360 0.6613976 1.7416851 1.9245019 :EIG00016: 1.9245019 1.9245019 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367621 -3.364888 2.00000000 :BAN00003: 3 -3.366533 -3.364888 2.00000000 :BAN00004: 4 -0.848904 -0.749268 2.00000000 :BAN00005: 5 0.017409 0.393278 2.00000000 :BAN00006: 6 0.153606 0.393278 2.00000000 :BAN00007: 7 0.200237 0.393278 2.00000000 :BAN00008: 8 0.350616 0.499669 2.00000000 :BAN00009: 9 0.430255 0.519069 2.00000000 :BAN00010: 10 0.430255 0.534589 1.81302925 :BAN00011: 11 0.465036 0.698363 0.17133082 :BAN00012: 12 0.465036 0.698363 0.01563993 :BAN00013: 13 0.661398 1.222835 0.00000000 :BAN00014: 14 1.247242 1.741685 0.00000000 :BAN00015: 15 1.304922 1.924502 0.00000000 :BAN00016: 16 1.544982 1.944104 0.00000000 :BAN00017: 17 1.726193 1.998281 0.00000000 Energy to separate low and high energystates: -0.03259 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02745 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60593 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111167 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7249 0.0269 0.0000 0.0000 0.0000 2.0485 3.6764 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: 0.0205 -0.7947 5.9897 -3.3560 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1529 0.1751 0.2005 5.6981 0.5051 0.0237 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476412 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9312 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8047 0.2186 0.0195 0.4596 0.0034 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.035173 :SUM : SUM OF EIGENVALUES = -17.361868328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098866033 Ry :2S 001: 2S -59.139382155 Ry :2PP001: 2P* -50.875222881 Ry :2P 001: 2P -49.957619170 Ry :3S 001: 3S -5.850084171 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536329972 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599178 0.000000 15286.014885 15290.614063 :RTO002: 2 15.029910 0.000000 303.052756 318.082666 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4475905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1077207 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03172 0.99907 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4159522 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002105 :DIS : CHARGE DISTANCE ( 0.0005766 for atom 1 spin 1) 0.0003935 :BIG check (qbig,qrms,qtot) 0.192D-03 0.307D-03 0.394D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25588 DISTAN 0.0000225 :CHARG: CLM CHARGE TOTAL 2.64533 DISTAN 0.0001220 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.258D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.1580 Expected 0.1552 Next 0.7072 All 0.2055 :INFO : Bounds 0.167D+00 0.200D+00 0.141D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 2.584 RED 0.158 PRED 0.155 NEXT 0.707 :INFO : DMIXM and Projections 0.141D+00 0.707D+00 :DIRP : |BROYD|= 0.994D-04 |PRATT|= 0.478D-04 ANGLE= 128.9 DEGREES :DIRB : |BROYD|= 0.251D-03 |PRATT|= 0.764D-03 ANGLE= 113.1 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4159841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551218 ------- FeO.scf0 -------- --------- :ITE430:430. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37756E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58802E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6707079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6707079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071135E-03 :DEN : DENSITY INTEGRALS = -1146.557516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86607 -2.86607 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18683 -2.86607 -1.32076 v5,v5c,v5x -4.18683 -2.86607 -1.32076 :VZERY:v0,v0c,v0x -0.85626 0.00000 -0.85626 v5,v5c,v5x -0.85626 0.00000 -0.85626 :VZERX:v0,v0c,v0x -0.85626 0.00000 -0.85626 v5,v5c,v5x -0.85626 0.00000 -0.85626 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648848 -3.3648848 -3.3648848 -0.8489066 0.3932741 :EIG00006: 0.3932741 0.3932741 0.4302592 0.4302592 0.4302592 :EIG00011: 0.4650395 0.4650395 0.6613994 1.7416914 1.9245067 :EIG00016: 1.9245067 1.9245067 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367617 -3.364885 2.00000000 :BAN00003: 3 -3.366529 -3.364885 2.00000000 :BAN00004: 4 -0.848907 -0.749271 2.00000000 :BAN00005: 5 0.017410 0.393274 2.00000000 :BAN00006: 6 0.153605 0.393274 2.00000000 :BAN00007: 7 0.200236 0.393274 2.00000000 :BAN00008: 8 0.350620 0.499672 2.00000000 :BAN00009: 9 0.430259 0.519072 2.00000000 :BAN00010: 10 0.430259 0.534591 1.81302926 :BAN00011: 11 0.465039 0.698362 0.17133019 :BAN00012: 12 0.465039 0.698362 0.01564055 :BAN00013: 13 0.661399 1.222836 0.00000000 :BAN00014: 14 1.247243 1.741691 0.00000000 :BAN00015: 15 1.304923 1.924507 0.00000000 :BAN00016: 16 1.544985 1.944109 0.00000000 :BAN00017: 17 1.726196 1.998285 0.00000000 Energy to separate low and high energystates: -0.03259 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02745 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60592 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7248 0.0269 0.0000 0.0000 0.0000 2.0485 3.6764 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: 0.0205 -0.7947 5.9897 -3.3560 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1529 0.1751 0.2005 5.6980 0.5051 0.0237 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476430 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8047 0.2186 0.0195 0.4596 0.0034 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.035056 :SUM : SUM OF EIGENVALUES = -17.361906998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098848212 Ry :2S 001: 2S -59.139371180 Ry :2PP001: 2P* -50.875210955 Ry :2P 001: 2P -49.957607328 Ry :3S 001: 3S -5.850080641 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536349803 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599105 0.000000 15286.014716 15290.613820 :RTO002: 2 15.029956 0.000000 303.052770 318.082726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4475663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1076098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03161 0.99907 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4159841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001809 :DIS : CHARGE DISTANCE ( 0.0005650 for atom 1 spin 1) 0.0003729 :BIG check (qbig,qrms,qtot) 0.188D-03 0.297D-03 0.373D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25599 DISTAN 0.0000158 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0001210 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.274D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.8591 Expected 0.7072 Next 0.2491 All 0.9907 :INFO : Bounds 0.143D+00 0.200D+00 0.401D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 2.742 RED 0.859 PRED 0.707 NEXT 0.249 :INFO : DMIXM and Projections 0.143D+00 0.249D+00 :DIRP : |BROYD|= 0.258D-02 |PRATT|= 0.359D-04 ANGLE= 87.7 DEGREES :DIRB : |BROYD|= 0.490D-02 |PRATT|= 0.764D-03 ANGLE= 123.0 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4166637 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1069012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764351 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551279 ------- FeO.scf0 -------- --------- :ITE431:431. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37768E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58818E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6703954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6703954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071084E-03 :DEN : DENSITY INTEGRALS = -1146.556808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86692 -2.86692 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18784 -2.86692 -1.32092 v5,v5c,v5x -4.18784 -2.86692 -1.32092 :VZERY:v0,v0c,v0x -0.85633 0.00000 -0.85633 v5,v5c,v5x -0.85633 0.00000 -0.85633 :VZERX:v0,v0c,v0x -0.85633 0.00000 -0.85633 v5,v5c,v5x -0.85633 0.00000 -0.85633 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3649783 -3.3649783 -3.3649783 -0.8488272 0.3933442 :EIG00006: 0.3933442 0.3933442 0.4302126 0.4302126 0.4302126 :EIG00011: 0.4649816 0.4649816 0.6614819 1.7418266 1.9245810 :EIG00016: 1.9245810 1.9245810 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367711 -3.364978 2.00000000 :BAN00003: 3 -3.366623 -3.364978 2.00000000 :BAN00004: 4 -0.848827 -0.749199 2.00000000 :BAN00005: 5 0.017486 0.393344 2.00000000 :BAN00006: 6 0.153680 0.393344 2.00000000 :BAN00007: 7 0.200287 0.393344 2.00000000 :BAN00008: 8 0.350600 0.499609 2.00000000 :BAN00009: 9 0.430213 0.519008 2.00000000 :BAN00010: 10 0.430213 0.534543 1.81302882 :BAN00011: 11 0.464982 0.698333 0.17134319 :BAN00012: 12 0.464982 0.698333 0.01562798 :BAN00013: 13 0.661482 1.222895 0.00000000 :BAN00014: 14 1.247308 1.741827 0.00000000 :BAN00015: 15 1.305002 1.924581 0.00000000 :BAN00016: 16 1.545062 1.944176 0.00000000 :BAN00017: 17 1.726273 1.998364 0.00000000 Energy to separate low and high energystates: -0.03251 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02740 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60596 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7257 0.0269 0.0000 0.0000 0.0000 2.0488 3.6769 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: 0.0205 -0.7946 5.9897 -3.3561 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1529 0.1751 0.2008 5.6989 0.5051 0.0237 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8065 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9312 0.0004 -2.9282 0.0002 -3.1528 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8048 0.2186 0.0195 0.4596 0.0034 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.035855 :SUM : SUM OF EIGENVALUES = -17.361804514 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098784906 Ry :2S 001: 2S -59.139412539 Ry :2PP001: 2P* -50.875238491 Ry :2P 001: 2P -49.957636072 Ry :3S 001: 3S -5.850181465 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536393793 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599075 0.000000 15286.013611 15290.612686 :RTO002: 2 15.030297 0.000000 303.052858 318.083156 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474157 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1084794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03241 0.99905 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4166637 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1069012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764351 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001114 :DIS : CHARGE DISTANCE ( 0.0014866 for atom 1 spin 1) 0.0007990 :BIG check (qbig,qrms,qtot) 0.496D-03 0.745D-03 0.799D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25888 DISTAN 0.0003105 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0002893 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.277D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 14.0075 Expected 0.2491 Next 0.1724 All 2.5655 :INFO : Bounds 0.714D-01 0.200D+00 0.580D+00 0.714D-01 :DIRM : MEMORY 8/8 RESCALE 2.773 RED 14.007 PRED 0.249 NEXT 0.172 :INFO : DMIXM and Projections 0.714D-01 0.172D+00 :DIRP : |BROYD|= 0.182D-02 |PRATT|= 0.357D-03 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.423D-02 |PRATT|= 0.980D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4161728 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1072444 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765829 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.550884 ------- FeO.scf0 -------- --------- :ITE432:432. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37760E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58806E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071240E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071240E-03 :DEN : DENSITY INTEGRALS = -1146.555821 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86631 -2.86631 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18712 -2.86631 -1.32081 v5,v5c,v5x -4.18712 -2.86631 -1.32081 :VZERY:v0,v0c,v0x -0.85628 0.00000 -0.85628 v5,v5c,v5x -0.85628 0.00000 -0.85628 :VZERX:v0,v0c,v0x -0.85628 0.00000 -0.85628 v5,v5c,v5x -0.85628 0.00000 -0.85628 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3649375 -3.3649375 -3.3649375 -0.8488836 0.3932943 :EIG00006: 0.3932943 0.3932943 0.4302295 0.4302295 0.4302295 :EIG00011: 0.4650048 0.4650048 0.6614240 1.7417312 1.9245204 :EIG00016: 1.9245204 1.9245204 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367670 -3.364938 2.00000000 :BAN00003: 3 -3.366582 -3.364938 2.00000000 :BAN00004: 4 -0.848884 -0.749251 2.00000000 :BAN00005: 5 0.017431 0.393294 2.00000000 :BAN00006: 6 0.153626 0.393294 2.00000000 :BAN00007: 7 0.200248 0.393294 2.00000000 :BAN00008: 8 0.350601 0.499635 2.00000000 :BAN00009: 9 0.430229 0.519035 2.00000000 :BAN00010: 10 0.430229 0.534561 1.81302788 :BAN00011: 11 0.465005 0.698339 0.17133692 :BAN00012: 12 0.465005 0.698339 0.01563520 :BAN00013: 13 0.661424 1.222854 0.00000000 :BAN00014: 14 1.247261 1.741731 0.00000000 :BAN00015: 15 1.304944 1.924520 0.00000000 :BAN00016: 16 1.545007 1.944126 0.00000000 :BAN00017: 17 1.726217 1.998304 0.00000000 Energy to separate low and high energystates: -0.03257 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02742 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60594 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111507 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7253 0.0269 0.0000 0.0000 0.0000 2.0486 3.6766 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: 0.0205 -0.7947 5.9897 -3.3560 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1529 0.1751 0.2005 5.6985 0.5051 0.0237 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9312 0.0004 -2.9282 0.0002 -3.1528 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8047 0.2186 0.0195 0.4596 0.0034 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.035487 :SUM : SUM OF EIGENVALUES = -17.362036740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098988881 Ry :2S 001: 2S -59.139484188 Ry :2PP001: 2P* -50.875328100 Ry :2P 001: 2P -49.957724100 Ry :3S 001: 3S -5.850137209 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536361842 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599073 0.000000 15286.016180 15290.615253 :RTO002: 2 15.030057 0.000000 303.052795 318.082852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4475170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1080615 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03204 0.99906 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4161728 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1072444 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001151 :DIS : CHARGE DISTANCE ( 0.0007979 for atom 1 spin 1) 0.0004565 :BIG check (qbig,qrms,qtot) 0.266D-03 0.403D-03 0.457D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25688 DISTAN 0.0001282 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0001555 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.284D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.4793 Expected 0.1724 Next 0.1865 All 0.5220 :INFO : Bounds 0.137D+00 0.200D+00 0.536D+00 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 2.845 RED 0.479 PRED 0.172 NEXT 0.186 :INFO : DMIXM and Projections 0.137D+00 0.186D+00 :DIRP : |BROYD|= 0.331D-03 |PRATT|= 0.290D-03 ANGLE= 3.8 DEGREES :DIRB : |BROYD|= 0.805D-03 |PRATT|= 0.983D-03 ANGLE= 20.2 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4160919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073395 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551060 ------- FeO.scf0 -------- --------- :ITE433:433. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37759E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58803E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6711489E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6711489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071179E-03 :DEN : DENSITY INTEGRALS = -1146.556681 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86622 -2.86622 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18701 -2.86622 -1.32079 v5,v5c,v5x -4.18701 -2.86622 -1.32079 :VZERY:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 :VZERX:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648876 -3.3648876 -3.3648876 -0.8489167 0.3932576 :EIG00006: 0.3932576 0.3932576 0.4302649 0.4302649 0.4302649 :EIG00011: 0.4650428 0.4650428 0.6614085 1.7417164 1.9245199 :EIG00016: 1.9245199 1.9245199 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367620 -3.364888 2.00000000 :BAN00003: 3 -3.366532 -3.364888 2.00000000 :BAN00004: 4 -0.848917 -0.749287 2.00000000 :BAN00005: 5 0.017413 0.393258 2.00000000 :BAN00006: 6 0.153604 0.393258 2.00000000 :BAN00007: 7 0.200231 0.393258 2.00000000 :BAN00008: 8 0.350629 0.499675 2.00000000 :BAN00009: 9 0.430265 0.519075 2.00000000 :BAN00010: 10 0.430265 0.534591 1.81302755 :BAN00011: 11 0.465043 0.698352 0.17133047 :BAN00012: 12 0.465043 0.698352 0.01564197 :BAN00013: 13 0.661409 1.222843 0.00000000 :BAN00014: 14 1.247247 1.741716 0.00000000 :BAN00015: 15 1.304926 1.924520 0.00000000 :BAN00016: 16 1.544999 1.944127 0.00000000 :BAN00017: 17 1.726207 1.998298 0.00000000 Energy to separate low and high energystates: -0.03259 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02745 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60593 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7248 0.0269 0.0000 0.0000 0.0000 2.0485 3.6764 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: 0.0205 -0.7947 5.9897 -3.3560 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2005 5.6980 0.5051 0.0237 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476530 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8065 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7695 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1528 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8048 0.2186 0.0195 0.4596 0.0034 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.035063 :SUM : SUM OF EIGENVALUES = -17.361970938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098935533 Ry :2S 001: 2S -59.139421876 Ry :2PP001: 2P* -50.875266736 Ry :2P 001: 2P -49.957662659 Ry :3S 001: 3S -5.850084899 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536422744 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598804 0.000000 15286.015872 15290.614676 :RTO002: 2 15.030164 0.000000 303.052818 318.082983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1075952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765296 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03161 0.99907 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4160919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000894 :DIS : CHARGE DISTANCE ( 0.0004775 for atom 1 spin 1) 0.0002835 :BIG check (qbig,qrms,qtot) 0.159D-03 0.243D-03 0.283D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25652 DISTAN 0.0000282 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0000952 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.303D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.4602 Expected 0.1865 Next 0.2692 All 0.5860 :INFO : Bounds 0.233D+00 0.200D+00 0.372D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.025 RED 0.460 PRED 0.186 NEXT 0.269 :INFO : DMIXM and Projections 0.200D+00 0.269D+00 :DIRP : |BROYD|= 0.470D-03 |PRATT|= 0.992D-04 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.848D-03 ANGLE= 15.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4159380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1074680 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765940 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551271 ------- FeO.scf0 -------- --------- :ITE434:434. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37757E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58799E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6717133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6717133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071178E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071178E-03 :DEN : DENSITY INTEGRALS = -1146.556687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86605 -2.86605 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18681 -2.86605 -1.32076 v5,v5c,v5x -4.18681 -2.86605 -1.32076 :VZERY:v0,v0c,v0x -0.85625 0.00000 -0.85625 v5,v5c,v5x -0.85625 0.00000 -0.85625 :VZERX:v0,v0c,v0x -0.85625 0.00000 -0.85625 v5,v5c,v5x -0.85625 0.00000 -0.85625 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648527 -3.3648527 -3.3648527 -0.8489369 0.3932380 :EIG00006: 0.3932380 0.3932380 0.4302910 0.4302910 0.4302910 :EIG00011: 0.4650711 0.4650711 0.6613962 1.7416925 1.9245099 :EIG00016: 1.9245099 1.9245099 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367585 -3.364853 2.00000000 :BAN00003: 3 -3.366497 -3.364853 2.00000000 :BAN00004: 4 -0.848937 -0.749307 2.00000000 :BAN00005: 5 0.017400 0.393238 2.00000000 :BAN00006: 6 0.153589 0.393238 2.00000000 :BAN00007: 7 0.200221 0.393238 2.00000000 :BAN00008: 8 0.350648 0.499705 2.00000000 :BAN00009: 9 0.430291 0.519105 2.00000000 :BAN00010: 10 0.430291 0.534615 1.81302494 :BAN00011: 11 0.465071 0.698365 0.17132847 :BAN00012: 12 0.465071 0.698365 0.01564659 :BAN00013: 13 0.661396 1.222838 0.00000000 :BAN00014: 14 1.247238 1.741692 0.00000000 :BAN00015: 15 1.304912 1.924510 0.00000000 :BAN00016: 16 1.544990 1.944122 0.00000000 :BAN00017: 17 1.726197 1.998288 0.00000000 Energy to separate low and high energystates: -0.03260 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02747 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60592 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.110718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7245 0.0269 0.0000 0.0000 0.0000 2.0483 3.6762 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1528 0.1751 0.2007 5.6977 0.5051 0.0237 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476538 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8065 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7695 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8048 0.2185 0.0195 0.4597 0.0034 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.034760 :SUM : SUM OF EIGENVALUES = -17.361891992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099011375 Ry :2S 001: 2S -59.139436833 Ry :2PP001: 2P* -50.875289893 Ry :2P 001: 2P -49.957685096 Ry :3S 001: 3S -5.850046838 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536418699 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598675 0.000000 15286.017024 15290.615699 :RTO002: 2 15.030118 0.000000 303.052787 318.082906 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4475003 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1072719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03131 0.99908 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4159380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1074680 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765940 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000781 :DIS : CHARGE DISTANCE ( 0.0002673 for atom 1 spin 1) 0.0001727 :BIG check (qbig,qrms,qtot) 0.891D-04 0.139D-03 0.173D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25604 DISTAN 0.0000636 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0000574 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 1.6502 Expected 0.2692 Next 0.2831 All 0.6549 :INFO : Bounds 0.305D+00 0.200D+00 0.353D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.058 RED 1.650 PRED 0.269 NEXT 0.283 :INFO : DMIXM and Projections 0.200D+00 0.283D+00 :DIRP : |BROYD|= 0.348D-03 |PRATT|= 0.226D-03 ANGLE= 1.5 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.555D-03 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4160151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1074160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551432 ------- FeO.scf0 -------- --------- :ITE435:435. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37758E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58801E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6712951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6712951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070948E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070948E-03 :DEN : DENSITY INTEGRALS = -1146.557729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86615 -2.86615 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18693 -2.86615 -1.32078 v5,v5c,v5x -4.18693 -2.86615 -1.32078 :VZERY:v0,v0c,v0x -0.85626 0.00000 -0.85626 v5,v5c,v5x -0.85626 0.00000 -0.85626 :VZERX:v0,v0c,v0x -0.85626 0.00000 -0.85626 v5,v5c,v5x -0.85626 0.00000 -0.85626 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648452 -3.3648452 -3.3648452 -0.8489226 0.3932524 :EIG00006: 0.3932524 0.3932524 0.4302974 0.4302974 0.4302974 :EIG00011: 0.4650772 0.4650772 0.6614082 1.7417088 1.9245250 :EIG00016: 1.9245250 1.9245250 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367578 -3.364845 2.00000000 :BAN00003: 3 -3.366490 -3.364845 2.00000000 :BAN00004: 4 -0.848923 -0.749293 2.00000000 :BAN00005: 5 0.017412 0.393252 2.00000000 :BAN00006: 6 0.153602 0.393252 2.00000000 :BAN00007: 7 0.200233 0.393252 2.00000000 :BAN00008: 8 0.350656 0.499712 2.00000000 :BAN00009: 9 0.430297 0.519111 2.00000000 :BAN00010: 10 0.430297 0.534623 1.81302447 :BAN00011: 11 0.465077 0.698375 0.17132959 :BAN00012: 12 0.465077 0.698375 0.01564594 :BAN00013: 13 0.661408 1.222848 0.00000000 :BAN00014: 14 1.247250 1.741709 0.00000000 :BAN00015: 15 1.304926 1.924525 0.00000000 :BAN00016: 16 1.545001 1.944132 0.00000000 :BAN00017: 17 1.726209 1.998301 0.00000000 Energy to separate low and high energystates: -0.03259 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02748 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60592 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.110725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7245 0.0269 0.0000 0.0000 0.0000 2.0483 3.6762 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7591 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1529 0.1751 0.2008 5.6977 0.5052 0.0237 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476530 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8065 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7695 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8048 0.2185 0.0195 0.4597 0.0034 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.034757 :SUM : SUM OF EIGENVALUES = -17.361699634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098890623 Ry :2S 001: 2S -59.139372888 Ry :2PP001: 2P* -50.875218226 Ry :2P 001: 2P -49.957614109 Ry :3S 001: 3S -5.850039089 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536402519 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598732 0.000000 15286.015647 15290.614378 :RTO002: 2 15.030121 0.000000 303.052773 318.082894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474988 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1072791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03131 0.99908 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4160151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1074160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000534 :DIS : CHARGE DISTANCE ( 0.0001454 for atom 1 spin 1) 0.0000994 :BIG check (qbig,qrms,qtot) 0.485D-04 0.774D-04 0.994D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25632 DISTAN 0.0000417 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0000323 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 0.6115 Expected 0.2831 Next 0.1526 All 0.5798 :INFO : Bounds 0.345D+00 0.200D+00 0.655D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.055 RED 0.612 PRED 0.283 NEXT 0.153 :INFO : DMIXM and Projections 0.200D+00 0.153D+00 :DIRP : |BROYD|= 0.403D-03 |PRATT|= 0.148D-03 ANGLE= 6.6 DEGREES :DIRB : |BROYD|= 0.844D-03 |PRATT|= 0.322D-03 ANGLE= 32.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4160875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765341 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551437 ------- FeO.scf0 -------- --------- :ITE436:436. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37760E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58803E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070607E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070607E-03 :DEN : DENSITY INTEGRALS = -1146.558201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86626 -2.86626 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18706 -2.86626 -1.32080 v5,v5c,v5x -4.18706 -2.86626 -1.32080 :VZERY:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 :VZERX:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648445 -3.3648445 -3.3648445 -0.8489074 0.3932675 :EIG00006: 0.3932675 0.3932675 0.4303009 0.4303009 0.4303009 :EIG00011: 0.4650794 0.4650794 0.6614229 1.7417283 1.9245393 :EIG00016: 1.9245393 1.9245393 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367577 -3.364845 2.00000000 :BAN00003: 3 -3.366489 -3.364845 2.00000000 :BAN00004: 4 -0.848907 -0.749278 2.00000000 :BAN00005: 5 0.017426 0.393268 2.00000000 :BAN00006: 6 0.153616 0.393268 2.00000000 :BAN00007: 7 0.200246 0.393268 2.00000000 :BAN00008: 8 0.350661 0.499714 2.00000000 :BAN00009: 9 0.430301 0.519113 2.00000000 :BAN00010: 10 0.430301 0.534626 1.81302188 :BAN00011: 11 0.465079 0.698381 0.17133320 :BAN00012: 12 0.465079 0.698381 0.01564493 :BAN00013: 13 0.661423 1.222860 0.00000000 :BAN00014: 14 1.247263 1.741728 0.00000000 :BAN00015: 15 1.304942 1.924539 0.00000000 :BAN00016: 16 1.545015 1.944144 0.00000000 :BAN00017: 17 1.726223 1.998316 0.00000000 Energy to separate low and high energystates: -0.03257 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02749 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60593 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.110805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7246 0.0269 0.0000 0.0000 0.0000 2.0484 3.6762 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1529 0.1751 0.2008 5.6978 0.5052 0.0237 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8065 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8048 0.2185 0.0195 0.4597 0.0034 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.034829 :SUM : SUM OF EIGENVALUES = -17.361523863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098838525 Ry :2S 001: 2S -59.139353655 Ry :2PP001: 2P* -50.875194767 Ry :2P 001: 2P -49.957591016 Ry :3S 001: 3S -5.850038993 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536379040 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598763 0.000000 15286.015106 15290.613869 :RTO002: 2 15.030124 0.000000 303.052741 318.082865 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073588 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765273 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03138 0.99908 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4160875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765341 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000338 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0000338 for atom 1 spin 1) 0.0000209 :BIG check (qbig,qrms,qtot) 0.113D-04 0.174D-04 0.209D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25662 DISTAN 0.0000058 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0000071 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 0.1834 Expected 0.1526 Next 0.2520 All 0.2036 :INFO : Bounds 0.400D+00 0.200D+00 0.397D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.153 RED 0.183 PRED 0.153 NEXT 0.252 :INFO : DMIXM and Projections 0.200D+00 0.252D+00 :DIRP : |BROYD|= 0.811D-04 |PRATT|= 0.214D-04 ANGLE= 70.6 DEGREES :DIRB : |BROYD|= 0.332D-03 |PRATT|= 0.659D-04 ANGLE= 104.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4160735 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073942 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765323 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551404 ------- FeO.scf0 -------- --------- :ITE437:437. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37760E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58803E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070537E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070537E-03 :DEN : DENSITY INTEGRALS = -1146.557890 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86625 -2.86625 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18704 -2.86625 -1.32079 v5,v5c,v5x -4.18704 -2.86625 -1.32079 :VZERY:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 :VZERX:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648477 -3.3648477 -3.3648477 -0.8489095 0.3932654 :EIG00006: 0.3932654 0.3932654 0.4302990 0.4302990 0.4302990 :EIG00011: 0.4650772 0.4650772 0.6614219 1.7417271 1.9245369 :EIG00016: 1.9245369 1.9245369 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367580 -3.364848 2.00000000 :BAN00003: 3 -3.366492 -3.364848 2.00000000 :BAN00004: 4 -0.848909 -0.749280 2.00000000 :BAN00005: 5 0.017425 0.393265 2.00000000 :BAN00006: 6 0.153615 0.393265 2.00000000 :BAN00007: 7 0.200244 0.393265 2.00000000 :BAN00008: 8 0.350660 0.499712 2.00000000 :BAN00009: 9 0.430299 0.519111 2.00000000 :BAN00010: 10 0.430299 0.534624 1.81300297 :BAN00011: 11 0.465077 0.698379 0.17133234 :BAN00012: 12 0.465077 0.698379 0.01564488 :BAN00013: 13 0.661422 1.222859 0.00000000 :BAN00014: 14 1.247262 1.741727 0.00000000 :BAN00015: 15 1.304940 1.924537 0.00000000 :BAN00016: 16 1.545014 1.944142 0.00000000 :BAN00017: 17 1.726222 1.998314 0.00000000 Energy to separate low and high energystates: -0.03258 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02748 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60594 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.110831 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7246 0.0269 0.0000 0.0000 0.0000 2.0484 3.6762 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1529 0.1751 0.2008 5.6978 0.5052 0.0237 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8065 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8048 0.2185 0.0195 0.4597 0.0034 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.034859 :SUM : SUM OF EIGENVALUES = -17.361555079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098873373 Ry :2S 001: 2S -59.139375953 Ry :2PP001: 2P* -50.875218891 Ry :2P 001: 2P -49.957614976 Ry :3S 001: 3S -5.850042466 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536378180 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598747 0.000000 15286.015529 15290.614276 :RTO002: 2 15.030123 0.000000 303.052735 318.082859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073855 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03141 0.99908 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4160735 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073942 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765323 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000605 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000015 :DIS : CHARGE DISTANCE ( 0.0000605 for atom 1 spin 1) 0.0000310 :BIG check (qbig,qrms,qtot) 0.202D-04 0.303D-04 0.310D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25655 DISTAN 0.0000036 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0000136 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 1.4268 Expected 0.2520 Next 0.0847 All 1.8143 :INFO : Bounds 0.110D+00 0.200D+00 0.118D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.381 RED 1.427 PRED 0.252 NEXT 0.085 :INFO : DMIXM and Projections 0.110D+00 0.847D-01 :DIRP : |BROYD|= 0.270D-04 |PRATT|= 0.786D-05 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.221D-03 |PRATT|= 0.665D-04 ANGLE= 15.0 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4160802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073888 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551388 ------- FeO.scf0 -------- --------- :ITE438:438. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37760E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58803E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070507E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070507E-03 :DEN : DENSITY INTEGRALS = -1146.558029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86625 -2.86625 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18705 -2.86625 -1.32079 v5,v5c,v5x -4.18705 -2.86625 -1.32079 :VZERY:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 :VZERX:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648473 -3.3648473 -3.3648473 -0.8489088 0.3932661 :EIG00006: 0.3932661 0.3932661 0.4302989 0.4302989 0.4302989 :EIG00011: 0.4650771 0.4650771 0.6614220 1.7417279 1.9245378 :EIG00016: 1.9245378 1.9245378 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367580 -3.364847 2.00000000 :BAN00003: 3 -3.366492 -3.364847 2.00000000 :BAN00004: 4 -0.848909 -0.749279 2.00000000 :BAN00005: 5 0.017425 0.393266 2.00000000 :BAN00006: 6 0.153615 0.393266 2.00000000 :BAN00007: 7 0.200244 0.393266 2.00000000 :BAN00008: 8 0.350659 0.499712 2.00000000 :BAN00009: 9 0.430299 0.519111 2.00000000 :BAN00010: 10 0.430299 0.534624 1.81301520 :BAN00011: 11 0.465077 0.698379 0.17133340 :BAN00012: 12 0.465077 0.698379 0.01564487 :BAN00013: 13 0.661422 1.222859 0.00000000 :BAN00014: 14 1.247262 1.741728 0.00000000 :BAN00015: 15 1.304941 1.924538 0.00000000 :BAN00016: 16 1.545014 1.944142 0.00000000 :BAN00017: 17 1.726222 1.998315 0.00000000 Energy to separate low and high energystates: -0.03257 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02748 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60594 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.110840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7246 0.0269 0.0000 0.0000 0.0000 2.0484 3.6762 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1529 0.1751 0.2005 5.6978 0.5052 0.0237 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8065 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3811 3.8048 0.2186 0.0195 0.4597 0.0034 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.034868 :SUM : SUM OF EIGENVALUES = -17.361544183 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.987544281 = 42.2936695641 sum_i Sigma_oo(i)*n(i)/2= 129.707201065 *n/2= 129.895298947 :EORB -0.801705251163 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098853196 Ry :2S 001: 2S -59.139365331 Ry :2PP001: 2P* -50.875206957 Ry :2P 001: 2P -49.957603157 Ry :3S 001: 3S -5.850042058 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536378804 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598758 0.000000 15286.015286 15290.614045 :RTO002: 2 15.030127 0.000000 303.052738 318.082864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03142 0.99908 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4160802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073888 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000010 :DIS : CHARGE DISTANCE ( 0.0000335 for atom 1 spin 1) 0.0000172 :BIG check (qbig,qrms,qtot) 0.112D-04 0.167D-04 0.172D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25655 DISTAN 0.0000031 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0000080 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.7378 Expected 0.0847 Next 0.0710 All 0.5960 :INFO : Bounds 0.185D+00 0.200D+00 0.141D+01 0.185D+00 :DIRM : MEMORY 8/8 RESCALE 3.325 RED 0.738 PRED 0.085 NEXT 0.071 :INFO : DMIXM and Projections 0.185D+00 0.710D-01 :DIRP : |BROYD|= 0.397D-04 |PRATT|= 0.111D-04 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.313D-03 |PRATT|= 0.665D-04 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4160849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073844 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765307 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551384 ------- FeO.scf0 -------- --------- :ITE439:439. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37760E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58803E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6708416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6708416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070478E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070478E-03 :DEN : DENSITY INTEGRALS = -1146.558304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86625 -2.86625 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18705 -2.86625 -1.32079 v5,v5c,v5x -4.18705 -2.86625 -1.32079 :VZERY:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 :VZERX:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648444 -3.3648444 -3.3648444 -0.8489085 0.3932665 :EIG00006: 0.3932665 0.3932665 0.4303004 0.4303004 0.4303004 :EIG00011: 0.4650789 0.4650789 0.6614218 1.7417281 1.9245391 :EIG00016: 1.9245391 1.9245391 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367577 -3.364844 2.00000000 :BAN00003: 3 -3.366489 -3.364844 2.00000000 :BAN00004: 4 -0.848908 -0.749279 2.00000000 :BAN00005: 5 0.017425 0.393266 2.00000000 :BAN00006: 6 0.153616 0.393266 2.00000000 :BAN00007: 7 0.200245 0.393266 2.00000000 :BAN00008: 8 0.350661 0.499714 2.00000000 :BAN00009: 9 0.430300 0.519113 2.00000000 :BAN00010: 10 0.430300 0.534626 1.81302154 :BAN00011: 11 0.465079 0.698381 0.17133345 :BAN00012: 12 0.465079 0.698381 0.01564502 :BAN00013: 13 0.661422 1.222858 0.00000000 :BAN00014: 14 1.247262 1.741728 0.00000000 :BAN00015: 15 1.304941 1.924539 0.00000000 :BAN00016: 16 1.545013 1.944142 0.00000000 :BAN00017: 17 1.726222 1.998315 0.00000000 Energy to separate low and high energystates: -0.03257 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02749 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60598 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.104834 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7186 0.0269 0.0000 0.0000 0.0000 2.0483 3.6703 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2004 5.6918 0.5052 0.0237 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476442 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8047 0.2185 0.0195 0.4596 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.028367 :SUM : SUM OF EIGENVALUES = -17.364754736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098819161 Ry :2S 001: 2S -59.139345314 Ry :2PP001: 2P* -50.875184981 Ry :2P 001: 2P -49.957581354 Ry :3S 001: 3S -5.850038830 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536379588 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598606 0.000000 15286.014889 15290.613495 :RTO002: 2 15.030120 0.000000 303.052740 318.082860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4470875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1013880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02492 0.99927 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4160849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073844 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000758 :DIS : CHARGE DISTANCE ( 0.0048461 for atom 1 spin 1) 0.0024609 :BIG check (qbig,qrms,qtot) 0.162D-02 0.242D-02 0.246D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25653 DISTAN 0.0011971 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0010812 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 287.6794 Expected 0.0710 Next 0.0050 All 146.0826 :INFO : Bounds 0.925D-01 0.200D+00 0.200D+02 0.925D-01 :DIRM : MEMORY 8/8 RESCALE 3.089 RED 287.679 PRED 0.071 NEXT 0.005 :INFO : DMIXM and Projections 0.925D-01 0.499D-02 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.199D-02 ANGLE= 66.4 DEGREES :DIRB : |BROYD|= 0.443D-03 |PRATT|= 0.484D-02 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4160944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553413 ------- FeO.scf0 -------- --------- :ITE440:440. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37760E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58803E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710704E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070690E-03 :DEN : DENSITY INTEGRALS = -1146.557748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86626 -2.86626 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18706 -2.86626 -1.32080 v5,v5c,v5x -4.18706 -2.86626 -1.32080 :VZERY:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 :VZERX:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648570 -3.3648570 -3.3648570 -0.8489074 0.3932675 :EIG00006: 0.3932675 0.3932675 0.4302918 0.4302918 0.4302918 :EIG00011: 0.4650698 0.4650698 0.6614218 1.7417281 1.9245358 :EIG00016: 1.9245358 1.9245358 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367589 -3.364857 2.00000000 :BAN00003: 3 -3.366501 -3.364857 2.00000000 :BAN00004: 4 -0.848907 -0.749278 2.00000000 :BAN00005: 5 0.017425 0.393267 2.00000000 :BAN00006: 6 0.153615 0.393267 2.00000000 :BAN00007: 7 0.200244 0.393267 2.00000000 :BAN00008: 8 0.350653 0.499704 2.00000000 :BAN00009: 9 0.430292 0.519103 2.00000000 :BAN00010: 10 0.430292 0.534617 1.81302260 :BAN00011: 11 0.465070 0.698374 0.17133344 :BAN00012: 12 0.465070 0.698374 0.01564396 :BAN00013: 13 0.661422 1.222858 0.00000000 :BAN00014: 14 1.247262 1.741728 0.00000000 :BAN00015: 15 1.304940 1.924536 0.00000000 :BAN00016: 16 1.545013 1.944141 0.00000000 :BAN00017: 17 1.726221 1.998313 0.00000000 Energy to separate low and high energystates: -0.03257 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02748 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60599 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.104987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7188 0.0269 0.0000 0.0000 0.0000 2.0484 3.6704 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2004 5.6920 0.5052 0.0237 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476447 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8047 0.2185 0.0195 0.4596 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.028528 :SUM : SUM OF EIGENVALUES = -17.364795774 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098873549 Ry :2S 001: 2S -59.139378886 Ry :2PP001: 2P* -50.875221354 Ry :2P 001: 2P -49.957617482 Ry :3S 001: 3S -5.850051996 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536384617 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598617 0.000000 15286.015439 15290.614056 :RTO002: 2 15.030133 0.000000 303.052754 318.082887 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4470901 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1015411 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02508 0.99926 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4160944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047114 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000762 :DIS : CHARGE DISTANCE ( 0.0047114 for atom 1 spin 1) 0.0023938 :BIG check (qbig,qrms,qtot) 0.157D-02 0.236D-02 0.239D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25663 DISTAN 0.0011652 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0010488 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.9717 Expected 0.0050 Next 0.0046 All 0.9706 :INFO : Bounds 0.953D-01 0.200D+00 0.219D+02 0.953D-01 :DIRM : MEMORY 8/8 RESCALE 3.081 RED 0.972 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.953D-01 0.457D-02 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.199D-02 ANGLE= 153.5 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.484D-02 ANGLE= 129.9 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4160581 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1074004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553327 ------- FeO.scf0 -------- --------- :ITE441:441. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37759E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58802E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070593E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070593E-03 :DEN : DENSITY INTEGRALS = -1146.558014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86622 -2.86622 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18701 -2.86622 -1.32079 v5,v5c,v5x -4.18701 -2.86622 -1.32079 :VZERY:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 :VZERX:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648455 -3.3648455 -3.3648455 -0.8489132 0.3932617 :EIG00006: 0.3932617 0.3932617 0.4302992 0.4302992 0.4302992 :EIG00011: 0.4650778 0.4650778 0.6614176 1.7417220 1.9245341 :EIG00016: 1.9245341 1.9245341 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367578 -3.364845 2.00000000 :BAN00003: 3 -3.366490 -3.364845 2.00000000 :BAN00004: 4 -0.848913 -0.749283 2.00000000 :BAN00005: 5 0.017421 0.393262 2.00000000 :BAN00006: 6 0.153611 0.393262 2.00000000 :BAN00007: 7 0.200241 0.393262 2.00000000 :BAN00008: 8 0.350659 0.499713 2.00000000 :BAN00009: 9 0.430299 0.519112 2.00000000 :BAN00010: 10 0.430299 0.534624 1.81302179 :BAN00011: 11 0.465078 0.698379 0.17133288 :BAN00012: 12 0.465078 0.698379 0.01564532 :BAN00013: 13 0.661418 1.222855 0.00000000 :BAN00014: 14 1.247258 1.741722 0.00000000 :BAN00015: 15 1.304936 1.924534 0.00000000 :BAN00016: 16 1.545010 1.944139 0.00000000 :BAN00017: 17 1.726218 1.998311 0.00000000 Energy to separate low and high energystates: -0.03258 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02748 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60599 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.104915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7187 0.0269 0.0000 0.0000 0.0000 2.0484 3.6703 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2004 5.6919 0.5052 0.0237 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476452 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8047 0.2185 0.0195 0.4596 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.028467 :SUM : SUM OF EIGENVALUES = -17.364751634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098855244 Ry :2S 001: 2S -59.139362682 Ry :2PP001: 2P* -50.875204857 Ry :2P 001: 2P -49.957601011 Ry :3S 001: 3S -5.850039895 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536384816 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598598 0.000000 15286.015296 15290.613895 :RTO002: 2 15.030129 0.000000 303.052746 318.082874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4470962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1014691 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02502 0.99926 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4160581 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1074004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000755 :DIS : CHARGE DISTANCE ( 0.0047943 for atom 1 spin 1) 0.0024349 :BIG check (qbig,qrms,qtot) 0.160D-02 0.240D-02 0.243D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25645 DISTAN 0.0011858 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0010672 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 1.0176 Expected 0.0046 Next 0.0044 All 1.0176 :INFO : Bounds 0.936D-01 0.200D+00 0.226D+02 0.936D-01 :DIRM : MEMORY 8/8 RESCALE 3.022 RED 1.018 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.936D-01 0.443D-02 :DIRP : |BROYD|= 0.563D-04 |PRATT|= 0.195D-02 ANGLE= 159.9 DEGREES :DIRB : |BROYD|= 0.983D-04 |PRATT|= 0.483D-02 ANGLE= 135.2 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4160456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1074124 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765420 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553357 ------- FeO.scf0 -------- --------- :ITE442:442. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37759E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58802E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709946E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709946E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070569E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070569E-03 :DEN : DENSITY INTEGRALS = -1146.558117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86620 -2.86620 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18699 -2.86620 -1.32079 v5,v5c,v5x -4.18699 -2.86620 -1.32079 :VZERY:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 :VZERX:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648406 -3.3648406 -3.3648406 -0.8489159 0.3932590 :EIG00006: 0.3932590 0.3932590 0.4303025 0.4303025 0.4303025 :EIG00011: 0.4650814 0.4650814 0.6614160 1.7417198 1.9245336 :EIG00016: 1.9245336 1.9245336 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367573 -3.364841 2.00000000 :BAN00003: 3 -3.366485 -3.364841 2.00000000 :BAN00004: 4 -0.848916 -0.749286 2.00000000 :BAN00005: 5 0.017419 0.393259 2.00000000 :BAN00006: 6 0.153609 0.393259 2.00000000 :BAN00007: 7 0.200239 0.393259 2.00000000 :BAN00008: 8 0.350661 0.499716 2.00000000 :BAN00009: 9 0.430302 0.519116 2.00000000 :BAN00010: 10 0.430302 0.534628 1.81302153 :BAN00011: 11 0.465081 0.698380 0.17133253 :BAN00012: 12 0.465081 0.698380 0.01564593 :BAN00013: 13 0.661416 1.222854 0.00000000 :BAN00014: 14 1.247257 1.741720 0.00000000 :BAN00015: 15 1.304935 1.924534 0.00000000 :BAN00016: 16 1.545008 1.944138 0.00000000 :BAN00017: 17 1.726216 1.998310 0.00000000 Energy to separate low and high energystates: -0.03258 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02749 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60599 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.104874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7187 0.0269 0.0000 0.0000 0.0000 2.0484 3.6703 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2004 5.6919 0.5052 0.0237 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476455 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7695 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8047 0.2185 0.0195 0.4596 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.028430 :SUM : SUM OF EIGENVALUES = -17.364739289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098848703 Ry :2S 001: 2S -59.139356133 Ry :2PP001: 2P* -50.875198294 Ry :2P 001: 2P -49.957594449 Ry :3S 001: 3S -5.850034717 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536386983 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598583 0.000000 15286.015250 15290.613833 :RTO002: 2 15.030130 0.000000 303.052745 318.082875 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4470965 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1014283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02498 0.99927 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4160456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1074124 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765420 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000733 :DIS : CHARGE DISTANCE ( 0.0048370 for atom 1 spin 1) 0.0024551 :BIG check (qbig,qrms,qtot) 0.161D-02 0.242D-02 0.246D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25639 DISTAN 0.0011959 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0010767 :REDuction and DMIX in Broyd: 1.0951 0.2000 :INFO : Dynamic rescale 0.287D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 1.0087 Expected 0.0044 Next 0.0042 All 1.0088 :INFO : Bounds 0.928D-01 0.200D+00 0.236D+02 0.928D-01 :DIRM : MEMORY 8/8 RESCALE 2.870 RED 1.009 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.928D-01 0.424D-02 :DIRP : |BROYD|= 0.337D-03 |PRATT|= 0.185D-02 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.681D-03 |PRATT|= 0.479D-02 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4161306 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765260 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553377 ------- FeO.scf0 -------- --------- :ITE443:443. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37761E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58804E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070575E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070575E-03 :DEN : DENSITY INTEGRALS = -1146.557962 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86631 -2.86631 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18711 -2.86631 -1.32081 v5,v5c,v5x -4.18711 -2.86631 -1.32081 :VZERY:v0,v0c,v0x -0.85628 0.00000 -0.85628 v5,v5c,v5x -0.85628 0.00000 -0.85628 :VZERX:v0,v0c,v0x -0.85628 0.00000 -0.85628 v5,v5c,v5x -0.85628 0.00000 -0.85628 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648592 -3.3648592 -3.3648592 -0.8489001 0.3932749 :EIG00006: 0.3932749 0.3932749 0.4302910 0.4302910 0.4302910 :EIG00011: 0.4650685 0.4650685 0.6614277 1.7417362 1.9245415 :EIG00016: 1.9245415 1.9245415 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367592 -3.364859 2.00000000 :BAN00003: 3 -3.366504 -3.364859 2.00000000 :BAN00004: 4 -0.848900 -0.749270 2.00000000 :BAN00005: 5 0.017431 0.393275 2.00000000 :BAN00006: 6 0.153622 0.393275 2.00000000 :BAN00007: 7 0.200249 0.393275 2.00000000 :BAN00008: 8 0.350654 0.499702 2.00000000 :BAN00009: 9 0.430291 0.519102 2.00000000 :BAN00010: 10 0.430291 0.534617 1.81302249 :BAN00011: 11 0.465069 0.698376 0.17133434 :BAN00012: 12 0.465069 0.698376 0.01564318 :BAN00013: 13 0.661428 1.222863 0.00000000 :BAN00014: 14 1.247267 1.741736 0.00000000 :BAN00015: 15 1.304947 1.924542 0.00000000 :BAN00016: 16 1.545018 1.944145 0.00000000 :BAN00017: 17 1.726227 1.998319 0.00000000 Energy to separate low and high energystates: -0.03257 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02748 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60600 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.105051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7188 0.0269 0.0000 0.0000 0.0000 2.0484 3.6704 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2004 5.6921 0.5052 0.0237 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476444 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8047 0.2185 0.0195 0.4596 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.028589 :SUM : SUM OF EIGENVALUES = -17.364728204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098844071 Ry :2S 001: 2S -59.139367538 Ry :2PP001: 2P* -50.875207603 Ry :2P 001: 2P -49.957603941 Ry :3S 001: 3S -5.850054471 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536375862 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598648 0.000000 15286.015093 15290.613741 :RTO002: 2 15.030135 0.000000 303.052747 318.082882 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4470899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1016052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02514 0.99926 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4161306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073435 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765260 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046386 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000689 :DIS : CHARGE DISTANCE ( 0.0046386 for atom 1 spin 1) 0.0023537 :BIG check (qbig,qrms,qtot) 0.155D-02 0.232D-02 0.235D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25675 DISTAN 0.0011445 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0010349 :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.287D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.9592 Expected 0.0042 Next 0.0021 All 0.9606 :INFO : Bounds 0.966D-01 0.200D+00 0.478D+02 0.966D-01 :DIRM : MEMORY 8/8 RESCALE 2.870 RED 0.959 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.966D-01 0.209D-02 :DIRP : |BROYD|= 0.517D-04 |PRATT|= 0.184D-02 ANGLE= 140.2 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.479D-02 ANGLE= 127.2 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4161170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765262 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553298 ------- FeO.scf0 -------- --------- :ITE444:444. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37760E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58804E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070532E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070532E-03 :DEN : DENSITY INTEGRALS = -1146.558135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86629 -2.86629 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18710 -2.86629 -1.32080 v5,v5c,v5x -4.18710 -2.86629 -1.32080 :VZERY:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 :VZERX:v0,v0c,v0x -0.85627 0.00000 -0.85627 v5,v5c,v5x -0.85627 0.00000 -0.85627 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648524 -3.3648524 -3.3648524 -0.8489016 0.3932734 :EIG00006: 0.3932734 0.3932734 0.4302958 0.4302958 0.4302958 :EIG00011: 0.4650737 0.4650737 0.6614270 1.7417344 1.9245419 :EIG00016: 1.9245419 1.9245419 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367585 -3.364852 2.00000000 :BAN00003: 3 -3.366497 -3.364852 2.00000000 :BAN00004: 4 -0.848902 -0.749272 2.00000000 :BAN00005: 5 0.017431 0.393273 2.00000000 :BAN00006: 6 0.153621 0.393273 2.00000000 :BAN00007: 7 0.200249 0.393273 2.00000000 :BAN00008: 8 0.350658 0.499708 2.00000000 :BAN00009: 9 0.430296 0.519107 2.00000000 :BAN00010: 10 0.430296 0.534622 1.81302229 :BAN00011: 11 0.465074 0.698379 0.17133389 :BAN00012: 12 0.465074 0.698379 0.01564382 :BAN00013: 13 0.661427 1.222863 0.00000000 :BAN00014: 14 1.247267 1.741734 0.00000000 :BAN00015: 15 1.304946 1.924542 0.00000000 :BAN00016: 16 1.545018 1.944145 0.00000000 :BAN00017: 17 1.726226 1.998319 0.00000000 Energy to separate low and high energystates: -0.03257 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02748 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60600 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.105017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7188 0.0269 0.0000 0.0000 0.0000 2.0484 3.6704 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2004 5.6920 0.5052 0.0237 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8047 0.2185 0.0195 0.4596 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.028561 :SUM : SUM OF EIGENVALUES = -17.364680820 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098834072 Ry :2S 001: 2S -59.139358438 Ry :2PP001: 2P* -50.875198374 Ry :2P 001: 2P -49.957594723 Ry :3S 001: 3S -5.850047349 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536373775 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598638 0.000000 15286.015022 15290.613660 :RTO002: 2 15.030132 0.000000 303.052740 318.082872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4470933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1015716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02511 0.99926 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4161170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765262 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000683 :DIS : CHARGE DISTANCE ( 0.0046775 for atom 1 spin 1) 0.0023729 :BIG check (qbig,qrms,qtot) 0.156D-02 0.234D-02 0.237D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25670 DISTAN 0.0011520 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0010436 :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.290D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 1.0075 Expected 0.0021 Next 0.0022 All 1.0081 :INFO : Bounds 0.958D-01 0.200D+00 0.457D+02 0.958D-01 :DIRM : MEMORY 8/8 RESCALE 2.903 RED 1.007 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.958D-01 0.219D-02 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.186D-02 ANGLE= 12.8 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.480D-02 ANGLE= 45.3 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4161435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073366 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765199 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553311 ------- FeO.scf0 -------- --------- :ITE445:445. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37761E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58805E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709041E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709041E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070534E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070534E-03 :DEN : DENSITY INTEGRALS = -1146.557940 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86633 -2.86633 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18714 -2.86633 -1.32081 v5,v5c,v5x -4.18714 -2.86633 -1.32081 :VZERY:v0,v0c,v0x -0.85628 0.00000 -0.85628 v5,v5c,v5x -0.85628 0.00000 -0.85628 :VZERX:v0,v0c,v0x -0.85628 0.00000 -0.85628 v5,v5c,v5x -0.85628 0.00000 -0.85628 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648609 -3.3648609 -3.3648609 -0.8488979 0.3932769 :EIG00006: 0.3932769 0.3932769 0.4302904 0.4302904 0.4302904 :EIG00011: 0.4650676 0.4650676 0.6614300 1.7417395 1.9245434 :EIG00016: 1.9245434 1.9245434 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367593 -3.364861 2.00000000 :BAN00003: 3 -3.366505 -3.364861 2.00000000 :BAN00004: 4 -0.848898 -0.749268 2.00000000 :BAN00005: 5 0.017433 0.393277 2.00000000 :BAN00006: 6 0.153624 0.393277 2.00000000 :BAN00007: 7 0.200251 0.393277 2.00000000 :BAN00008: 8 0.350654 0.499701 2.00000000 :BAN00009: 9 0.430290 0.519101 2.00000000 :BAN00010: 10 0.430290 0.534617 1.81302192 :BAN00011: 11 0.465068 0.698376 0.17133515 :BAN00012: 12 0.465068 0.698376 0.01564293 :BAN00013: 13 0.661430 1.222864 0.00000000 :BAN00014: 14 1.247269 1.741740 0.00000000 :BAN00015: 15 1.304949 1.924543 0.00000000 :BAN00016: 16 1.545020 1.944147 0.00000000 :BAN00017: 17 1.726229 1.998321 0.00000000 Energy to separate low and high energystates: -0.03257 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02748 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60600 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.105084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7189 0.0269 0.0000 0.0000 0.0000 2.0484 3.6704 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2004 5.6921 0.5052 0.0237 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8047 0.2185 0.0195 0.4596 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.028622 :SUM : SUM OF EIGENVALUES = -17.364709309 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098845123 Ry :2S 001: 2S -59.139370483 Ry :2PP001: 2P* -50.875210342 Ry :2P 001: 2P -49.957606697 Ry :3S 001: 3S -5.850056372 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536373637 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598649 0.000000 15286.015109 15290.613758 :RTO002: 2 15.030140 0.000000 303.052743 318.082883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4470881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1016382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764463 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02517 0.99926 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4161435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073366 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765199 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000625 :DIS : CHARGE DISTANCE ( 0.0046047 for atom 1 spin 1) 0.0023336 :BIG check (qbig,qrms,qtot) 0.153D-02 0.230D-02 0.233D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25681 DISTAN 0.0011344 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0010274 :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.285D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.9846 Expected 0.0022 Next 0.0031 All 0.9845 :INFO : Bounds 0.974D-01 0.200D+00 0.325D+02 0.974D-01 :DIRM : MEMORY 8/8 RESCALE 2.854 RED 0.985 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.974D-01 0.307D-02 :DIRP : |BROYD|= 0.400D-04 |PRATT|= 0.183D-02 ANGLE= 35.0 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.478D-02 ANGLE= 63.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4161536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073245 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765219 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553281 ------- FeO.scf0 -------- --------- :ITE446:446. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37761E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58805E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709318E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6709318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070572E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070572E-03 :DEN : DENSITY INTEGRALS = -1146.557886 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86634 -2.86634 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18715 -2.86634 -1.32081 v5,v5c,v5x -4.18715 -2.86634 -1.32081 :VZERY:v0,v0c,v0x -0.85628 0.00000 -0.85628 v5,v5c,v5x -0.85628 0.00000 -0.85628 :VZERX:v0,v0c,v0x -0.85628 0.00000 -0.85628 v5,v5c,v5x -0.85628 0.00000 -0.85628 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648649 -3.3648649 -3.3648649 -0.8488947 0.3932803 :EIG00006: 0.3932803 0.3932803 0.4302875 0.4302875 0.4302875 :EIG00011: 0.4650647 0.4650647 0.6614316 1.7417409 1.9245437 :EIG00016: 1.9245437 1.9245437 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367597 -3.364865 2.00000000 :BAN00003: 3 -3.366509 -3.364865 2.00000000 :BAN00004: 4 -0.848895 -0.749265 2.00000000 :BAN00005: 5 0.017435 0.393280 2.00000000 :BAN00006: 6 0.153626 0.393280 2.00000000 :BAN00007: 7 0.200252 0.393280 2.00000000 :BAN00008: 8 0.350652 0.499698 2.00000000 :BAN00009: 9 0.430288 0.519098 2.00000000 :BAN00010: 10 0.430288 0.534614 1.81302330 :BAN00011: 11 0.465065 0.698375 0.17133445 :BAN00012: 12 0.465065 0.698375 0.01564225 :BAN00013: 13 0.661432 1.222865 0.00000000 :BAN00014: 14 1.247270 1.741741 0.00000000 :BAN00015: 15 1.304951 1.924544 0.00000000 :BAN00016: 16 1.545021 1.944147 0.00000000 :BAN00017: 17 1.726230 1.998322 0.00000000 Energy to separate low and high energystates: -0.03256 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02747 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60600 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.105122 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7189 0.0269 0.0000 0.0000 0.0000 2.0485 3.6705 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: 0.0205 -0.7947 5.9897 -3.3559 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2004 5.6921 0.5052 0.0237 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9313 0.0004 -2.9282 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8047 0.2185 0.0195 0.4596 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.028657 :SUM : SUM OF EIGENVALUES = -17.364710637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098848079 Ry :2S 001: 2S -59.139374126 Ry :2PP001: 2P* -50.875213877 Ry :2P 001: 2P -49.957610242 Ry :3S 001: 3S -5.850060532 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536370220 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598671 0.000000 15286.015114 15290.613785 :RTO002: 2 15.030133 0.000000 303.052745 318.082879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4470904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1016761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02521 0.99926 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4161536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1073245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045662 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000692 :DIS : CHARGE DISTANCE ( 0.0045662 for atom 1 spin 1) 0.0023177 :BIG check (qbig,qrms,qtot) 0.152D-02 0.228D-02 0.232D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25685 DISTAN 0.0011257 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0010189 :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.272D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.9921 Expected 0.0031 Next 0.0080 All 0.9919 :INFO : Bounds 0.982D-01 0.200D+00 0.124D+02 0.982D-01 :DIRM : MEMORY 8/8 RESCALE 2.721 RED 0.992 PRED 0.003 NEXT 0.008 :INFO : DMIXM and Projections 0.982D-01 0.803D-02 :DIRP : |BROYD|= 0.639D-03 |PRATT|= 0.175D-02 ANGLE= 9.8 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.475D-02 ANGLE= 46.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4163300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1071707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764993 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553264 ------- FeO.scf0 -------- --------- :ITE447:447. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37763E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58810E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6710478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070716E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070716E-03 :DEN : DENSITY INTEGRALS = -1146.556925 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86654 -2.86654 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18739 -2.86654 -1.32085 v5,v5c,v5x -4.18739 -2.86654 -1.32085 :VZERY:v0,v0c,v0x -0.85630 0.00000 -0.85630 v5,v5c,v5x -0.85630 0.00000 -0.85630 :VZERX:v0,v0c,v0x -0.85630 0.00000 -0.85630 v5,v5c,v5x -0.85630 0.00000 -0.85630 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3649168 -3.3649168 -3.3649168 -0.8488581 0.3933177 :EIG00006: 0.3933177 0.3933177 0.4302530 0.4302530 0.4302530 :EIG00011: 0.4650277 0.4650277 0.6614565 1.7417733 1.9245553 :EIG00016: 1.9245553 1.9245553 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367649 -3.364917 2.00000000 :BAN00003: 3 -3.366561 -3.364917 2.00000000 :BAN00004: 4 -0.848858 -0.749227 2.00000000 :BAN00005: 5 0.017460 0.393318 2.00000000 :BAN00006: 6 0.153654 0.393318 2.00000000 :BAN00007: 7 0.200273 0.393318 2.00000000 :BAN00008: 8 0.350627 0.499657 2.00000000 :BAN00009: 9 0.430253 0.519057 2.00000000 :BAN00010: 10 0.430253 0.534583 1.81303103 :BAN00011: 11 0.465028 0.698360 0.17133427 :BAN00012: 12 0.465028 0.698360 0.01563469 :BAN00013: 13 0.661457 1.222883 0.00000000 :BAN00014: 14 1.247291 1.741773 0.00000000 :BAN00015: 15 1.304976 1.924555 0.00000000 :BAN00016: 16 1.545040 1.944160 0.00000000 :BAN00017: 17 1.726250 1.998338 0.00000000 Energy to separate low and high energystates: -0.03254 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02744 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60602 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.105583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7194 0.0269 0.0000 0.0000 0.0000 2.0486 3.6707 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: 0.0205 -0.7946 5.9897 -3.3560 0.0268 -0.7590 0.0032 -0.7676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2005 5.6926 0.5051 0.0237 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476405 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7694 0.0017 -1.9312 0.0004 -2.9282 0.0002 -3.1528 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8047 0.2186 0.0195 0.4595 0.0033 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.029075 :SUM : SUM OF EIGENVALUES = -17.364764748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098903193 Ry :2S 001: 2S -59.139440243 Ry :2PP001: 2P* -50.875278707 Ry :2P 001: 2P -49.957675180 Ry :3S 001: 3S -5.850117097 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536343085 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598834 0.000000 15286.015466 15290.614301 :RTO002: 2 15.030123 0.000000 303.052759 318.082882 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4470831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1021372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02563 0.99925 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4163300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1071707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4764993 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040970 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000801 :DIS : CHARGE DISTANCE ( 0.0040970 for atom 1 spin 1) 0.0020886 :BIG check (qbig,qrms,qtot) 0.137D-02 0.205D-02 0.209D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25755 DISTAN 0.0010061 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0009414 :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.263D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.9090 Expected 0.0080 Next 0.0779 All 0.9201 :INFO : Bounds 0.107D+00 0.200D+00 0.128D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 2.626 RED 0.909 PRED 0.008 NEXT 0.078 :INFO : DMIXM and Projections 0.107D+00 0.779D-01 :DIRP : |BROYD|= 0.448D-02 |PRATT|= 0.164D-02 ANGLE= 14.5 DEGREES :DIRB : |BROYD|= 0.804D-02 |PRATT|= 0.473D-02 ANGLE= 50.2 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4174708 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1061772 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4763520 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553048 ------- FeO.scf0 -------- --------- :ITE448:448. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37779E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58843E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6722165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6722165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072303E-03 :DEN : DENSITY INTEGRALS = -1146.550228 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86787 -2.86787 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18902 -2.86787 -1.32115 v5,v5c,v5x -4.18902 -2.86787 -1.32115 :VZERY:v0,v0c,v0x -0.85642 0.00000 -0.85642 v5,v5c,v5x -0.85642 0.00000 -0.85642 :VZERX:v0,v0c,v0x -0.85642 0.00000 -0.85642 v5,v5c,v5x -0.85642 0.00000 -0.85642 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3652562 -3.3652562 -3.3652562 -0.8486373 0.3935401 :EIG00006: 0.3935401 0.3935401 0.4300379 0.4300379 0.4300379 :EIG00011: 0.4647926 0.4647926 0.6616129 1.7419825 1.9246301 :EIG00016: 1.9246301 1.9246301 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367987 -3.365256 2.00000000 :BAN00003: 3 -3.366900 -3.365256 2.00000000 :BAN00004: 4 -0.848637 -0.749002 2.00000000 :BAN00005: 5 0.017616 0.393540 2.00000000 :BAN00006: 6 0.153823 0.393540 2.00000000 :BAN00007: 7 0.200396 0.393540 2.00000000 :BAN00008: 8 0.350477 0.499401 2.00000000 :BAN00009: 9 0.430038 0.518799 2.00000000 :BAN00010: 10 0.430038 0.534384 1.81306022 :BAN00011: 11 0.464793 0.698257 0.17135027 :BAN00012: 12 0.464793 0.698257 0.01558951 :BAN00013: 13 0.661613 1.222996 0.00000000 :BAN00014: 14 1.247418 1.741982 0.00000000 :BAN00015: 15 1.305130 1.924630 0.00000000 :BAN00016: 16 1.545161 1.944241 0.00000000 :BAN00017: 17 1.726380 1.998443 0.00000000 Energy to separate low and high energystates: -0.03238 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02724 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60611 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7222 0.0269 0.0000 0.0000 0.0000 2.0497 3.6725 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: 0.0205 -0.7944 5.9897 -3.3563 0.0268 -0.7588 0.0032 -0.7674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1534 0.1751 0.2006 5.6954 0.5050 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7692 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8045 0.2187 0.0194 0.4594 0.0033 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.031692 :SUM : SUM OF EIGENVALUES = -17.365257169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099334097 Ry :2S 001: 2S -59.139891016 Ry :2PP001: 2P* -50.875727897 Ry :2P 001: 2P -49.958124492 Ry :3S 001: 3S -5.850476004 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536206894 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599718 0.000000 15286.018582 15290.618300 :RTO002: 2 15.030155 0.000000 303.052860 318.083014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4469891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1050243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02824 0.99917 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4174708 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1061772 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4763520 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010471 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001066 :DIS : CHARGE DISTANCE ( 0.0010471 for atom 1 spin 1) 0.0005769 :BIG check (qbig,qrms,qtot) 0.349D-03 0.526D-03 0.577D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26280 DISTAN 0.0002276 :CHARG: CLM CHARGE TOTAL 2.64529 DISTAN 0.0002634 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.266D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.2544 Expected 0.0779 Next 0.2332 All 0.2738 :INFO : Bounds 0.213D+00 0.200D+00 0.429D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.658 RED 0.254 PRED 0.078 NEXT 0.233 :INFO : DMIXM and Projections 0.200D+00 0.233D+00 :DIRP : |BROYD|= 0.138D-02 |PRATT|= 0.703D-03 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.257D-02 |PRATT|= 0.243D-02 ANGLE= 54.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4178424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1058754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551748 ------- FeO.scf0 -------- --------- :ITE449:449. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37785E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58853E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6725859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6725859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072670E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072670E-03 :DEN : DENSITY INTEGRALS = -1146.547869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86830 -2.86830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18954 -2.86830 -1.32124 v5,v5c,v5x -4.18954 -2.86830 -1.32124 :VZERY:v0,v0c,v0x -0.85646 0.00000 -0.85646 v5,v5c,v5x -0.85646 0.00000 -0.85646 :VZERX:v0,v0c,v0x -0.85646 0.00000 -0.85646 v5,v5c,v5x -0.85646 0.00000 -0.85646 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653620 -3.3653620 -3.3653620 -0.8485764 0.3935995 :EIG00006: 0.3935995 0.3935995 0.4299716 0.4299716 0.4299716 :EIG00011: 0.4647207 0.4647207 0.6616601 1.7420505 1.9246537 :EIG00016: 1.9246537 1.9246537 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368093 -3.365362 2.00000000 :BAN00003: 3 -3.367005 -3.365362 2.00000000 :BAN00004: 4 -0.848576 -0.748942 2.00000000 :BAN00005: 5 0.017662 0.393600 2.00000000 :BAN00006: 6 0.153871 0.393600 2.00000000 :BAN00007: 7 0.200430 0.393600 2.00000000 :BAN00008: 8 0.350431 0.499321 2.00000000 :BAN00009: 9 0.429972 0.518719 2.00000000 :BAN00010: 10 0.429972 0.534321 1.81307499 :BAN00011: 11 0.464721 0.698221 0.17134915 :BAN00012: 12 0.464721 0.698221 0.01557586 :BAN00013: 13 0.661660 1.223029 0.00000000 :BAN00014: 14 1.247455 1.742050 0.00000000 :BAN00015: 15 1.305175 1.924654 0.00000000 :BAN00016: 16 1.545199 1.944268 0.00000000 :BAN00017: 17 1.726419 1.998476 0.00000000 Energy to separate low and high energystates: -0.03234 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02717 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109495 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7232 0.0269 0.0000 0.0000 0.0000 2.0501 3.6731 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1535 0.1752 0.2009 5.6964 0.5049 0.0237 0.2610 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9307 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8045 0.2187 0.0194 0.4594 0.0033 0.4927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.032669 :SUM : SUM OF EIGENVALUES = -17.365380374 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099487589 Ry :2S 001: 2S -59.140046076 Ry :2PP001: 2P* -50.875883283 Ry :2P 001: 2P -49.958279839 Ry :3S 001: 3S -5.850588325 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536191447 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599908 0.000000 15286.019814 15290.619722 :RTO002: 2 15.030249 0.000000 303.052902 318.083151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4469478 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02922 0.99914 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4178424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1058754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000808 :DIS : CHARGE DISTANCE ( 0.0003831 for atom 1 spin 1) 0.0002319 :BIG check (qbig,qrms,qtot) 0.128D-03 0.196D-03 0.232D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26437 DISTAN 0.0000803 :CHARG: CLM CHARGE TOTAL 2.64528 DISTAN 0.0000848 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.268D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.3376 Expected 0.2332 Next 0.5269 All 0.3246 :INFO : Bounds 0.400D+00 0.200D+00 0.190D+00 0.190D+00 :DIRM : MEMORY 8/8 RESCALE 2.681 RED 0.338 PRED 0.233 NEXT 0.527 :INFO : DMIXM and Projections 0.190D+00 0.527D+00 :DIRP : |BROYD|= 0.548D-03 |PRATT|= 0.237D-03 ANGLE= 13.7 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.750D-03 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.190 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551255 ------- FeO.scf0 -------- --------- :ITE450:450. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6725250E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6725250E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072338E-03 :DEN : DENSITY INTEGRALS = -1146.547954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86818 -2.86818 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18940 -2.86818 -1.32122 v5,v5c,v5x -4.18940 -2.86818 -1.32122 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653379 -3.3653379 -3.3653379 -0.8485986 0.3935761 :EIG00006: 0.3935761 0.3935761 0.4299873 0.4299873 0.4299873 :EIG00011: 0.4647397 0.4647397 0.6616473 1.7420355 1.9246464 :EIG00016: 1.9246464 1.9246464 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368069 -3.365338 2.00000000 :BAN00003: 3 -3.366981 -3.365338 2.00000000 :BAN00004: 4 -0.848599 -0.748965 2.00000000 :BAN00005: 5 0.017648 0.393576 2.00000000 :BAN00006: 6 0.153855 0.393576 2.00000000 :BAN00007: 7 0.200417 0.393576 2.00000000 :BAN00008: 8 0.350443 0.499339 2.00000000 :BAN00009: 9 0.429987 0.518737 2.00000000 :BAN00010: 10 0.429987 0.534334 1.81308459 :BAN00011: 11 0.464740 0.698225 0.17133652 :BAN00012: 12 0.464740 0.698225 0.01557889 :BAN00013: 13 0.661647 1.223020 0.00000000 :BAN00014: 14 1.247444 1.742035 0.00000000 :BAN00015: 15 1.305161 1.924646 0.00000000 :BAN00016: 16 1.545191 1.944264 0.00000000 :BAN00017: 17 1.726409 1.998468 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02719 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7230 0.0269 0.0000 0.0000 0.0000 2.0501 3.6730 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1535 0.1751 0.2006 5.6963 0.5049 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8063 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8045 0.2187 0.0194 0.4594 0.0033 0.4927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.032560 :SUM : SUM OF EIGENVALUES = -17.365347213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099497357 Ry :2S 001: 2S -59.140042697 Ry :2PP001: 2P* -50.875881942 Ry :2P 001: 2P -49.958278311 Ry :3S 001: 3S -5.850563289 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536214193 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599771 0.000000 15286.020116 15290.619887 :RTO002: 2 15.030295 0.000000 303.052885 318.083181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4469457 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762637 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02911 0.99914 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000567 :DIS : CHARGE DISTANCE ( 0.0002967 for atom 1 spin 1) 0.0001767 :BIG check (qbig,qrms,qtot) 0.989D-04 0.151D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26378 DISTAN 0.0000440 :CHARG: CLM CHARGE TOTAL 2.64528 DISTAN 0.0000739 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.276D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.7280 Expected 0.5269 Next 0.2660 All 0.8435 :INFO : Bounds 0.225D+00 0.200D+00 0.376D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.758 RED 0.728 PRED 0.527 NEXT 0.266 :INFO : DMIXM and Projections 0.200D+00 0.266D+00 :DIRP : |BROYD|= 0.523D-03 |PRATT|= 0.141D-03 ANGLE= 20.7 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.668D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059971 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551306 ------- FeO.scf0 -------- --------- :ITE451:451. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58851E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6726335E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6726335E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072010E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072010E-03 :DEN : DENSITY INTEGRALS = -1146.547181 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86815 -2.86815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18938 -2.86815 -1.32123 v5,v5c,v5x -4.18938 -2.86815 -1.32123 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653480 -3.3653480 -3.3653480 -0.8485963 0.3935788 :EIG00006: 0.3935788 0.3935788 0.4299807 0.4299807 0.4299807 :EIG00011: 0.4647356 0.4647356 0.6616501 1.7420366 1.9246427 :EIG00016: 1.9246427 1.9246427 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368079 -3.365348 2.00000000 :BAN00003: 3 -3.366991 -3.365348 2.00000000 :BAN00004: 4 -0.848596 -0.748963 2.00000000 :BAN00005: 5 0.017649 0.393579 2.00000000 :BAN00006: 6 0.153856 0.393579 2.00000000 :BAN00007: 7 0.200418 0.393579 2.00000000 :BAN00008: 8 0.350438 0.499332 2.00000000 :BAN00009: 9 0.429981 0.518729 2.00000000 :BAN00010: 10 0.429981 0.534327 1.81310289 :BAN00011: 11 0.464736 0.698222 0.17132044 :BAN00012: 12 0.464736 0.698222 0.01557667 :BAN00013: 13 0.661650 1.223024 0.00000000 :BAN00014: 14 1.247446 1.742037 0.00000000 :BAN00015: 15 1.305162 1.924643 0.00000000 :BAN00016: 16 1.545193 1.944265 0.00000000 :BAN00017: 17 1.726411 1.998467 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02718 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7231 0.0269 0.0000 0.0000 0.0000 2.0501 3.6730 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1535 0.1751 0.2006 5.6963 0.5049 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476260 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8063 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8045 0.2187 0.0194 0.4594 0.0033 0.4927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.032624 :SUM : SUM OF EIGENVALUES = -17.365395124 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099583592 Ry :2S 001: 2S -59.140106031 Ry :2PP001: 2P* -50.875948919 Ry :2P 001: 2P -49.958344952 Ry :3S 001: 3S -5.850574659 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536200364 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599750 0.000000 15286.021145 15290.620895 :RTO002: 2 15.030281 0.000000 303.052851 318.083132 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4469433 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02918 0.99914 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059971 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001450 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0001450 for atom 1 spin 1) 0.0000840 :BIG check (qbig,qrms,qtot) 0.483D-04 0.734D-04 0.840D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26346 DISTAN 0.0000216 :CHARG: CLM CHARGE TOTAL 2.64527 DISTAN 0.0000332 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.283D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.4705 Expected 0.2660 Next 0.2845 All 0.4511 :INFO : Bounds 0.400D+00 0.200D+00 0.351D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.831 RED 0.470 PRED 0.266 NEXT 0.285 :INFO : DMIXM and Projections 0.200D+00 0.285D+00 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.710D-04 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.308D-03 |PRATT|= 0.302D-03 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762497 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551276 ------- FeO.scf0 -------- --------- :ITE452:452. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58851E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6727218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6727218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071926E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071926E-03 :DEN : DENSITY INTEGRALS = -1146.546931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86815 -2.86815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18938 -2.86815 -1.32123 v5,v5c,v5x -4.18938 -2.86815 -1.32123 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653548 -3.3653548 -3.3653548 -0.8485913 0.3935845 :EIG00006: 0.3935845 0.3935845 0.4299762 0.4299762 0.4299762 :EIG00011: 0.4647310 0.4647310 0.6616530 1.7420383 1.9246422 :EIG00016: 1.9246422 1.9246422 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368086 -3.365355 2.00000000 :BAN00003: 3 -3.366998 -3.365355 2.00000000 :BAN00004: 4 -0.848591 -0.748957 2.00000000 :BAN00005: 5 0.017652 0.393584 2.00000000 :BAN00006: 6 0.153860 0.393584 2.00000000 :BAN00007: 7 0.200421 0.393584 2.00000000 :BAN00008: 8 0.350434 0.499326 2.00000000 :BAN00009: 9 0.429976 0.518724 2.00000000 :BAN00010: 10 0.429976 0.534323 1.81310448 :BAN00011: 11 0.464731 0.698221 0.17131992 :BAN00012: 12 0.464731 0.698221 0.01557560 :BAN00013: 13 0.661653 1.223027 0.00000000 :BAN00014: 14 1.247448 1.742038 0.00000000 :BAN00015: 15 1.305165 1.924642 0.00000000 :BAN00016: 16 1.545195 1.944266 0.00000000 :BAN00017: 17 1.726413 1.998468 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02717 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7232 0.0269 0.0000 0.0000 0.0000 2.0501 3.6731 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1535 0.1752 0.2006 5.6964 0.5049 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8063 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8045 0.2187 0.0194 0.4594 0.0033 0.4927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.032681 :SUM : SUM OF EIGENVALUES = -17.365397887 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099611607 Ry :2S 001: 2S -59.140126851 Ry :2PP001: 2P* -50.875970783 Ry :2P 001: 2P -49.958366720 Ry :3S 001: 3S -5.850581981 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536188109 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599780 0.000000 15286.021457 15290.621237 :RTO002: 2 15.030257 0.000000 303.052843 318.083101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4469482 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02923 0.99914 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762497 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0001101 for atom 1 spin 1) 0.0000585 :BIG check (qbig,qrms,qtot) 0.367D-04 0.552D-04 0.585D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26339 DISTAN 0.0000235 :CHARG: CLM CHARGE TOTAL 2.64527 DISTAN 0.0000225 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.284D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.9060 Expected 0.2845 Next 0.1623 All 0.7071 :INFO : Bounds 0.283D+00 0.200D+00 0.616D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.842 RED 0.906 PRED 0.285 NEXT 0.162 :INFO : DMIXM and Projections 0.200D+00 0.162D+00 :DIRP : |BROYD|= 0.385D-03 |PRATT|= 0.775D-04 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.639D-03 |PRATT|= 0.213D-03 ANGLE= 25.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060340 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551247 ------- FeO.scf0 -------- --------- :ITE453:453. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37783E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6728362E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6728362E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071731E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071731E-03 :DEN : DENSITY INTEGRALS = -1146.546935 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86809 -2.86809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18930 -2.86809 -1.32121 v5,v5c,v5x -4.18930 -2.86809 -1.32121 :VZERY:v0,v0c,v0x -0.85644 0.00000 -0.85644 v5,v5c,v5x -0.85644 0.00000 -0.85644 :VZERX:v0,v0c,v0x -0.85644 0.00000 -0.85644 v5,v5c,v5x -0.85644 0.00000 -0.85644 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653460 -3.3653460 -3.3653460 -0.8485982 0.3935779 :EIG00006: 0.3935779 0.3935779 0.4299821 0.4299821 0.4299821 :EIG00011: 0.4647372 0.4647372 0.6616482 1.7420306 1.9246381 :EIG00016: 1.9246381 1.9246381 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368077 -3.365346 2.00000000 :BAN00003: 3 -3.366989 -3.365346 2.00000000 :BAN00004: 4 -0.848598 -0.748964 2.00000000 :BAN00005: 5 0.017647 0.393578 2.00000000 :BAN00006: 6 0.153854 0.393578 2.00000000 :BAN00007: 7 0.200418 0.393578 2.00000000 :BAN00008: 8 0.350438 0.499333 2.00000000 :BAN00009: 9 0.429982 0.518731 2.00000000 :BAN00010: 10 0.429982 0.534328 1.81310204 :BAN00011: 11 0.464737 0.698223 0.17132099 :BAN00012: 12 0.464737 0.698223 0.01557697 :BAN00013: 13 0.661648 1.223024 0.00000000 :BAN00014: 14 1.247445 1.742031 0.00000000 :BAN00015: 15 1.305160 1.924638 0.00000000 :BAN00016: 16 1.545191 1.944263 0.00000000 :BAN00017: 17 1.726409 1.998464 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02718 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7231 0.0269 0.0000 0.0000 0.0000 2.0501 3.6730 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1535 0.1752 0.2006 5.6963 0.5049 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8063 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8045 0.2187 0.0194 0.4594 0.0033 0.4927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.032616 :SUM : SUM OF EIGENVALUES = -17.365389538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099625679 Ry :2S 001: 2S -59.140128986 Ry :2PP001: 2P* -50.875974477 Ry :2P 001: 2P -49.958370276 Ry :3S 001: 3S -5.850572756 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536188742 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599751 0.000000 15286.021710 15290.621460 :RTO002: 2 15.030243 0.000000 303.052841 318.083085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4469539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02917 0.99914 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060340 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000076 :DIS : CHARGE DISTANCE ( 0.0000801 for atom 1 spin 1) 0.0000439 :BIG check (qbig,qrms,qtot) 0.267D-04 0.402D-04 0.439D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26301 DISTAN 0.0000113 :CHARG: CLM CHARGE TOTAL 2.64528 DISTAN 0.0000197 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.294D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.7064 Expected 0.1623 Next 0.1305 All 0.8318 :INFO : Bounds 0.240D+00 0.200D+00 0.766D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.935 RED 0.706 PRED 0.162 NEXT 0.131 :INFO : DMIXM and Projections 0.200D+00 0.131D+00 :DIRP : |BROYD|= 0.550D-04 |PRATT|= 0.385D-04 ANGLE= 61.8 DEGREES :DIRB : |BROYD|= 0.161D-03 |PRATT|= 0.178D-03 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551280 ------- FeO.scf0 -------- --------- :ITE454:454. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6729404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6729404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071709E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071709E-03 :DEN : DENSITY INTEGRALS = -1146.546731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86811 -2.86811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18932 -2.86811 -1.32121 v5,v5c,v5x -4.18932 -2.86811 -1.32121 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653516 -3.3653516 -3.3653516 -0.8485960 0.3935799 :EIG00006: 0.3935799 0.3935799 0.4299789 0.4299789 0.4299789 :EIG00011: 0.4647334 0.4647334 0.6616505 1.7420339 1.9246389 :EIG00016: 1.9246389 1.9246389 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368082 -3.365352 2.00000000 :BAN00003: 3 -3.366995 -3.365352 2.00000000 :BAN00004: 4 -0.848596 -0.748962 2.00000000 :BAN00005: 5 0.017649 0.393580 2.00000000 :BAN00006: 6 0.153856 0.393580 2.00000000 :BAN00007: 7 0.200419 0.393580 2.00000000 :BAN00008: 8 0.350436 0.499329 2.00000000 :BAN00009: 9 0.429979 0.518727 2.00000000 :BAN00010: 10 0.429979 0.534325 1.81310152 :BAN00011: 11 0.464733 0.698221 0.17132203 :BAN00012: 12 0.464733 0.698221 0.01557645 :BAN00013: 13 0.661650 1.223025 0.00000000 :BAN00014: 14 1.247446 1.742034 0.00000000 :BAN00015: 15 1.305161 1.924639 0.00000000 :BAN00016: 16 1.545193 1.944265 0.00000000 :BAN00017: 17 1.726411 1.998465 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02718 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7231 0.0269 0.0000 0.0000 0.0000 2.0501 3.6731 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1535 0.1751 0.2006 5.6963 0.5049 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8063 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8045 0.2187 0.0194 0.4594 0.0033 0.4927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.032647 :SUM : SUM OF EIGENVALUES = -17.365413558 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099644631 Ry :2S 001: 2S -59.140142351 Ry :2PP001: 2P* -50.875988587 Ry :2P 001: 2P -49.958384320 Ry :3S 001: 3S -5.850578702 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536190719 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599747 0.000000 15286.021917 15290.621664 :RTO002: 2 15.030249 0.000000 303.052849 318.083098 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4469491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1059964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02920 0.99914 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000424 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000046 :DIS : CHARGE DISTANCE ( 0.0000424 for atom 1 spin 1) 0.0000235 :BIG check (qbig,qrms,qtot) 0.141D-04 0.213D-04 0.235D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26302 DISTAN 0.0000043 :CHARG: CLM CHARGE TOTAL 2.64528 DISTAN 0.0000101 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 0.4509 Expected 0.1305 Next 0.0872 All 0.5082 :INFO : Bounds 0.394D+00 0.200D+00 0.115D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.071 RED 0.451 PRED 0.131 NEXT 0.087 :INFO : DMIXM and Projections 0.200D+00 0.872D-01 :DIRP : |BROYD|= 0.743D-04 |PRATT|= 0.152D-04 ANGLE= 9.6 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.908D-04 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551265 ------- FeO.scf0 -------- --------- :ITE455:455. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58851E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6730635E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6730635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071733E-03 :DEN : DENSITY INTEGRALS = -1146.546514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86813 -2.86813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18935 -2.86813 -1.32122 v5,v5c,v5x -4.18935 -2.86813 -1.32122 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653581 -3.3653581 -3.3653581 -0.8485926 0.3935831 :EIG00006: 0.3935831 0.3935831 0.4299752 0.4299752 0.4299752 :EIG00011: 0.4647292 0.4647292 0.6616536 1.7420381 1.9246403 :EIG00016: 1.9246403 1.9246403 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368089 -3.365358 2.00000000 :BAN00003: 3 -3.367002 -3.365358 2.00000000 :BAN00004: 4 -0.848593 -0.748959 2.00000000 :BAN00005: 5 0.017652 0.393583 2.00000000 :BAN00006: 6 0.153859 0.393583 2.00000000 :BAN00007: 7 0.200420 0.393583 2.00000000 :BAN00008: 8 0.350434 0.499325 2.00000000 :BAN00009: 9 0.429975 0.518722 2.00000000 :BAN00010: 10 0.429975 0.534321 1.81310134 :BAN00011: 11 0.464729 0.698218 0.17132292 :BAN00012: 12 0.464729 0.698218 0.01557574 :BAN00013: 13 0.661654 1.223028 0.00000000 :BAN00014: 14 1.247449 1.742038 0.00000000 :BAN00015: 15 1.305164 1.924640 0.00000000 :BAN00016: 16 1.545195 1.944267 0.00000000 :BAN00017: 17 1.726414 1.998467 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02717 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109493 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7232 0.0269 0.0000 0.0000 0.0000 2.0501 3.6731 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1535 0.1751 0.2006 5.6964 0.5049 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8063 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8045 0.2187 0.0194 0.4594 0.0033 0.4927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.032696 :SUM : SUM OF EIGENVALUES = -17.365428184 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099665421 Ry :2S 001: 2S -59.140156692 Ry :2PP001: 2P* -50.876003785 Ry :2P 001: 2P -49.958399443 Ry :3S 001: 3S -5.850585641 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536192347 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599748 0.000000 15286.022134 15290.621882 :RTO002: 2 15.030257 0.000000 303.052857 318.083114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4469447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060491 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762534 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02925 0.99914 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762489 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000447 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0000447 for atom 1 spin 1) 0.0000242 :BIG check (qbig,qrms,qtot) 0.149D-04 0.224D-04 0.242D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26309 DISTAN 0.0000093 :CHARG: CLM CHARGE TOTAL 2.64527 DISTAN 0.0000090 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 1.6647 Expected 0.0872 Next 0.1110 All 0.9454 :INFO : Bounds 0.212D+00 0.200D+00 0.901D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.085 RED 1.665 PRED 0.087 NEXT 0.111 :INFO : DMIXM and Projections 0.200D+00 0.111D+00 :DIRP : |BROYD|= 0.636D-04 |PRATT|= 0.333D-04 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.859D-04 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060104 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551240 ------- FeO.scf0 -------- --------- :ITE456:456. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731409E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071727E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071727E-03 :DEN : DENSITY INTEGRALS = -1146.546490 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86812 -2.86812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18933 -2.86812 -1.32121 v5,v5c,v5x -4.18933 -2.86812 -1.32121 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653554 -3.3653554 -3.3653554 -0.8485941 0.3935816 :EIG00006: 0.3935816 0.3935816 0.4299771 0.4299771 0.4299771 :EIG00011: 0.4647313 0.4647313 0.6616526 1.7420360 1.9246393 :EIG00016: 1.9246393 1.9246393 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368086 -3.365355 2.00000000 :BAN00003: 3 -3.366999 -3.365355 2.00000000 :BAN00004: 4 -0.848594 -0.748960 2.00000000 :BAN00005: 5 0.017651 0.393582 2.00000000 :BAN00006: 6 0.153858 0.393582 2.00000000 :BAN00007: 7 0.200420 0.393582 2.00000000 :BAN00008: 8 0.350435 0.499327 2.00000000 :BAN00009: 9 0.429977 0.518724 2.00000000 :BAN00010: 10 0.429977 0.534323 1.81310134 :BAN00011: 11 0.464731 0.698219 0.17132258 :BAN00012: 12 0.464731 0.698219 0.01557608 :BAN00013: 13 0.661653 1.223027 0.00000000 :BAN00014: 14 1.247448 1.742036 0.00000000 :BAN00015: 15 1.305163 1.924639 0.00000000 :BAN00016: 16 1.545195 1.944267 0.00000000 :BAN00017: 17 1.726413 1.998466 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02717 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60616 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109473 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7232 0.0269 0.0000 0.0000 0.0000 2.0501 3.6731 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1535 0.1751 0.2006 5.6964 0.5049 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8063 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3815 3.8045 0.2187 0.0194 0.4594 0.0033 0.4927 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.032677 :SUM : SUM OF EIGENVALUES = -17.365419553 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.968172762 = 42.2908885667 sum_i Sigma_oo(i)*n(i)/2= 129.689927851 *n/2= 129.859430697 :EORB -0.800492763703 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099675199 Ry :2S 001: 2S -59.140159478 Ry :2PP001: 2P* -50.876007501 Ry :2P 001: 2P -49.958403078 Ry :3S 001: 3S -5.850582814 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536192414 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599738 0.000000 15286.022269 15290.622007 :RTO002: 2 15.030253 0.000000 303.052856 318.083109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4469464 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02923 0.99914 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060104 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0000141 for atom 1 spin 1) 0.0000079 :BIG check (qbig,qrms,qtot) 0.471D-05 0.711D-05 0.791D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26303 DISTAN 0.0000030 :CHARG: CLM CHARGE TOTAL 2.64527 DISTAN 0.0000030 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 0.3286 Expected 0.1110 Next 0.2187 All 0.3311 :INFO : Bounds 0.400D+00 0.200D+00 0.457D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.097 RED 0.329 PRED 0.111 NEXT 0.219 :INFO : DMIXM and Projections 0.200D+00 0.219D+00 :DIRP : |BROYD|= 0.215D-04 |PRATT|= 0.109D-04 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.477D-04 |PRATT|= 0.285D-04 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177301 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.551249 ------- FeO.scf0 -------- --------- :ITE457:457. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731378E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731378E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071732E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071732E-03 :DEN : DENSITY INTEGRALS = -1146.546525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86811 -2.86811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18932 -2.86811 -1.32121 v5,v5c,v5x -4.18932 -2.86811 -1.32121 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653535 -3.3653535 -3.3653535 -0.8485951 0.3935806 :EIG00006: 0.3935806 0.3935806 0.4299783 0.4299783 0.4299783 :EIG00011: 0.4647326 0.4647326 0.6616517 1.7420346 1.9246388 :EIG00016: 1.9246388 1.9246388 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368084 -3.365354 2.00000000 :BAN00003: 3 -3.366997 -3.365354 2.00000000 :BAN00004: 4 -0.848595 -0.748961 2.00000000 :BAN00005: 5 0.017650 0.393581 2.00000000 :BAN00006: 6 0.153857 0.393581 2.00000000 :BAN00007: 7 0.200419 0.393581 2.00000000 :BAN00008: 8 0.350436 0.499329 2.00000000 :BAN00009: 9 0.429978 0.518726 2.00000000 :BAN00010: 10 0.429978 0.534324 1.81310135 :BAN00011: 11 0.464733 0.698220 0.17132235 :BAN00012: 12 0.464733 0.698220 0.01557630 :BAN00013: 13 0.661652 1.223027 0.00000000 :BAN00014: 14 1.247447 1.742035 0.00000000 :BAN00015: 15 1.305162 1.924639 0.00000000 :BAN00016: 16 1.545194 1.944266 0.00000000 :BAN00017: 17 1.726412 1.998465 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02718 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60638 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7315 0.0269 0.0000 0.0000 0.0000 2.0528 3.6787 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1534 0.1752 0.2006 5.7047 0.5050 0.0237 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8065 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8048 0.2187 0.0195 0.4595 0.0034 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.041826 :SUM : SUM OF EIGENVALUES = -17.360534241 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099673729 Ry :2S 001: 2S -59.140157412 Ry :2PP001: 2P* -50.876005518 Ry :2P 001: 2P -49.958401088 Ry :3S 001: 3S -5.850580794 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536192100 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600241 0.000000 15286.022260 15290.622501 :RTO002: 2 15.031021 0.000000 303.052854 318.083875 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1143462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765800 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03838 0.99887 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177301 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0067774 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002880 :DIS : CHARGE DISTANCE ( 0.0067774 for atom 1 spin 1) 0.0035327 :BIG check (qbig,qrms,qtot) 0.226D-02 0.339D-02 0.353D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26301 DISTAN 0.0016703 :CHARG: CLM CHARGE TOTAL 2.64527 DISTAN 0.0015084 :REDuction and DMIX in Broyd: 1.0930 0.2000 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 530.8770 Expected 0.2187 Next 0.0045 All 513.6740 :INFO : Bounds 0.100D+00 0.200D+00 0.223D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.046 RED 530.877 PRED 0.219 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.448D-02 :DIRP : |BROYD|= 0.633D-04 |PRATT|= 0.296D-02 ANGLE= 131.3 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.729D-02 ANGLE= 95.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762506 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542536 ------- FeO.scf0 -------- --------- :ITE458:458. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6729783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6729783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071731E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071731E-03 :DEN : DENSITY INTEGRALS = -1146.546639 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86811 -2.86811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18933 -2.86811 -1.32122 v5,v5c,v5x -4.18933 -2.86811 -1.32122 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653530 -3.3653530 -3.3653530 -0.8485955 0.3935802 :EIG00006: 0.3935802 0.3935802 0.4299781 0.4299781 0.4299781 :EIG00011: 0.4647328 0.4647328 0.6616511 1.7420347 1.9246390 :EIG00016: 1.9246390 1.9246390 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368084 -3.365353 2.00000000 :BAN00003: 3 -3.366996 -3.365353 2.00000000 :BAN00004: 4 -0.848596 -0.748962 2.00000000 :BAN00005: 5 0.017649 0.393580 2.00000000 :BAN00006: 6 0.153856 0.393580 2.00000000 :BAN00007: 7 0.200419 0.393580 2.00000000 :BAN00008: 8 0.350436 0.499328 2.00000000 :BAN00009: 9 0.429978 0.518726 2.00000000 :BAN00010: 10 0.429978 0.534324 1.81310305 :BAN00011: 11 0.464733 0.698220 0.17132073 :BAN00012: 12 0.464733 0.698220 0.01557622 :BAN00013: 13 0.661651 1.223026 0.00000000 :BAN00014: 14 1.247447 1.742035 0.00000000 :BAN00015: 15 1.305162 1.924639 0.00000000 :BAN00016: 16 1.545193 1.944266 0.00000000 :BAN00017: 17 1.726411 1.998465 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02718 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60643 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.118168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7318 0.0269 0.0000 0.0000 0.0000 2.0529 3.6789 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1534 0.1752 0.2006 5.7050 0.5050 0.0237 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8065 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8048 0.2187 0.0195 0.4595 0.0034 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.042264 :SUM : SUM OF EIGENVALUES = -17.360300415 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099655108 Ry :2S 001: 2S -59.140148932 Ry :2PP001: 2P* -50.875995730 Ry :2P 001: 2P -49.958391413 Ry :3S 001: 3S -5.850580261 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536191555 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600286 0.000000 15286.022033 15290.622319 :RTO002: 2 15.031071 0.000000 303.052849 318.083920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1147232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03882 0.99886 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762506 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070868 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003189 :DIS : CHARGE DISTANCE ( 0.0070868 for atom 1 spin 1) 0.0037028 :BIG check (qbig,qrms,qtot) 0.236D-02 0.355D-02 0.370D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26305 DISTAN 0.0017515 :CHARG: CLM CHARGE TOTAL 2.64527 DISTAN 0.0015764 :REDuction and DMIX in Broyd: 1.0926 0.2000 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 1.0469 Expected 0.0045 Next 0.0040 All 1.0457 :INFO : Bounds 0.956D-01 0.200D+00 0.247D+02 0.956D-01 :DIRM : MEMORY 8/8 RESCALE 3.013 RED 1.047 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.956D-01 0.405D-02 :DIRP : |BROYD|= 0.886D-04 |PRATT|= 0.293D-02 ANGLE= 101.1 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.728D-02 ANGLE= 87.5 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177370 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762539 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542302 ------- FeO.scf0 -------- --------- :ITE459:459. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731557E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731557E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071791E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071791E-03 :DEN : DENSITY INTEGRALS = -1146.546601 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86812 -2.86812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18934 -2.86812 -1.32121 v5,v5c,v5x -4.18934 -2.86812 -1.32121 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653522 -3.3653522 -3.3653522 -0.8485955 0.3935799 :EIG00006: 0.3935799 0.3935799 0.4299795 0.4299795 0.4299795 :EIG00011: 0.4647335 0.4647335 0.6616519 1.7420356 1.9246400 :EIG00016: 1.9246400 1.9246400 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368083 -3.365352 2.00000000 :BAN00003: 3 -3.366996 -3.365352 2.00000000 :BAN00004: 4 -0.848596 -0.748962 2.00000000 :BAN00005: 5 0.017650 0.393580 2.00000000 :BAN00006: 6 0.153857 0.393580 2.00000000 :BAN00007: 7 0.200419 0.393580 2.00000000 :BAN00008: 8 0.350437 0.499330 2.00000000 :BAN00009: 9 0.429980 0.518727 2.00000000 :BAN00010: 10 0.429980 0.534325 1.81309916 :BAN00011: 11 0.464734 0.698220 0.17132422 :BAN00012: 12 0.464734 0.698220 0.01557661 :BAN00013: 13 0.661652 1.223027 0.00000000 :BAN00014: 14 1.247447 1.742036 0.00000000 :BAN00015: 15 1.305162 1.924640 0.00000000 :BAN00016: 16 1.545194 1.944267 0.00000000 :BAN00017: 17 1.726412 1.998466 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02718 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60644 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.118251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7319 0.0269 0.0000 0.0000 0.0000 2.0530 3.6789 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1534 0.1752 0.2009 5.7051 0.5050 0.0237 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8066 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8048 0.2187 0.0195 0.4595 0.0034 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.042363 :SUM : SUM OF EIGENVALUES = -17.360235364 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099665691 Ry :2S 001: 2S -59.140150648 Ry :2PP001: 2P* -50.875998511 Ry :2P 001: 2P -49.958394104 Ry :3S 001: 3S -5.850579317 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536196891 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600280 0.000000 15286.022166 15290.622446 :RTO002: 2 15.031090 0.000000 303.052861 318.083951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474826 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1148066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766251 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03891 0.99886 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762539 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071544 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003289 :DIS : CHARGE DISTANCE ( 0.0071544 for atom 1 spin 1) 0.0037417 :BIG check (qbig,qrms,qtot) 0.238D-02 0.358D-02 0.374D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26309 DISTAN 0.0017695 :CHARG: CLM CHARGE TOTAL 2.64528 DISTAN 0.0015913 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.291D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 1.0099 Expected 0.0040 Next 0.0035 All 1.0096 :INFO : Bounds 0.947D-01 0.200D+00 0.282D+02 0.947D-01 :DIRM : MEMORY 8/8 RESCALE 2.915 RED 1.010 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.947D-01 0.355D-02 :DIRP : |BROYD|= 0.460D-05 |PRATT|= 0.284D-02 ANGLE= 95.3 DEGREES :DIRB : |BROYD|= 0.163D-04 |PRATT|= 0.724D-02 ANGLE= 100.5 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177375 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762538 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542248 ------- FeO.scf0 -------- --------- :ITE460:460. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731599E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071789E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071789E-03 :DEN : DENSITY INTEGRALS = -1146.546591 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86812 -2.86812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18934 -2.86812 -1.32121 v5,v5c,v5x -4.18934 -2.86812 -1.32121 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653524 -3.3653524 -3.3653524 -0.8485953 0.3935801 :EIG00006: 0.3935801 0.3935801 0.4299794 0.4299794 0.4299794 :EIG00011: 0.4647333 0.4647333 0.6616521 1.7420357 1.9246400 :EIG00016: 1.9246400 1.9246400 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368083 -3.365352 2.00000000 :BAN00003: 3 -3.366996 -3.365352 2.00000000 :BAN00004: 4 -0.848595 -0.748962 2.00000000 :BAN00005: 5 0.017650 0.393580 2.00000000 :BAN00006: 6 0.153857 0.393580 2.00000000 :BAN00007: 7 0.200419 0.393580 2.00000000 :BAN00008: 8 0.350437 0.499330 2.00000000 :BAN00009: 9 0.429979 0.518727 2.00000000 :BAN00010: 10 0.429979 0.534325 1.81309934 :BAN00011: 11 0.464733 0.698220 0.17132410 :BAN00012: 12 0.464733 0.698220 0.01557656 :BAN00013: 13 0.661652 1.223027 0.00000000 :BAN00014: 14 1.247447 1.742036 0.00000000 :BAN00015: 15 1.305162 1.924640 0.00000000 :BAN00016: 16 1.545194 1.944267 0.00000000 :BAN00017: 17 1.726413 1.998466 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02718 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60645 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.118276 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7319 0.0269 0.0000 0.0000 0.0000 2.0530 3.6790 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1534 0.1752 0.2009 5.7051 0.5050 0.0237 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8066 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8048 0.2187 0.0195 0.4595 0.0034 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.042391 :SUM : SUM OF EIGENVALUES = -17.360221371 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099666890 Ry :2S 001: 2S -59.140151532 Ry :2PP001: 2P* -50.875999443 Ry :2P 001: 2P -49.958395032 Ry :3S 001: 3S -5.850579601 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536196444 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600283 0.000000 15286.022179 15290.622463 :RTO002: 2 15.031092 0.000000 303.052861 318.083953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1148315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03894 0.99886 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177375 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762538 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071749 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003302 :DIS : CHARGE DISTANCE ( 0.0071749 for atom 1 spin 1) 0.0037526 :BIG check (qbig,qrms,qtot) 0.239D-02 0.359D-02 0.375D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26309 DISTAN 0.0017747 :CHARG: CLM CHARGE TOTAL 2.64527 DISTAN 0.0015960 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.283D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 1.0029 Expected 0.0035 Next 0.0024 All 1.0029 :INFO : Bounds 0.944D-01 0.200D+00 0.421D+02 0.944D-01 :DIRM : MEMORY 8/8 RESCALE 2.834 RED 1.003 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.944D-01 0.238D-02 :DIRP : |BROYD|= 0.388D-04 |PRATT|= 0.276D-02 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.794D-04 |PRATT|= 0.721D-02 ANGLE= 97.1 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542234 ------- FeO.scf0 -------- --------- :ITE461:461. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731591E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071763E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071763E-03 :DEN : DENSITY INTEGRALS = -1146.546548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86812 -2.86812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18934 -2.86812 -1.32121 v5,v5c,v5x -4.18934 -2.86812 -1.32121 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653539 -3.3653539 -3.3653539 -0.8485943 0.3935814 :EIG00006: 0.3935814 0.3935814 0.4299783 0.4299783 0.4299783 :EIG00011: 0.4647324 0.4647324 0.6616526 1.7420359 1.9246398 :EIG00016: 1.9246398 1.9246398 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368085 -3.365354 2.00000000 :BAN00003: 3 -3.366997 -3.365354 2.00000000 :BAN00004: 4 -0.848594 -0.748960 2.00000000 :BAN00005: 5 0.017651 0.393581 2.00000000 :BAN00006: 6 0.153858 0.393581 2.00000000 :BAN00007: 7 0.200420 0.393581 2.00000000 :BAN00008: 8 0.350436 0.499328 2.00000000 :BAN00009: 9 0.429978 0.518725 2.00000000 :BAN00010: 10 0.429978 0.534324 1.81310018 :BAN00011: 11 0.464732 0.698220 0.17132353 :BAN00012: 12 0.464732 0.698220 0.01557629 :BAN00013: 13 0.661653 1.223028 0.00000000 :BAN00014: 14 1.247448 1.742036 0.00000000 :BAN00015: 15 1.305163 1.924640 0.00000000 :BAN00016: 16 1.545195 1.944267 0.00000000 :BAN00017: 17 1.726413 1.998466 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02718 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60645 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.118296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7320 0.0269 0.0000 0.0000 0.0000 2.0530 3.6790 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1534 0.1752 0.2006 5.7052 0.5050 0.0237 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8066 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8048 0.2187 0.0195 0.4595 0.0034 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.042411 :SUM : SUM OF EIGENVALUES = -17.360218437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099671011 Ry :2S 001: 2S -59.140155372 Ry :2PP001: 2P* -50.876003349 Ry :2P 001: 2P -49.958398931 Ry :3S 001: 3S -5.850581162 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536193182 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600293 0.000000 15286.022224 15290.622516 :RTO002: 2 15.031087 0.000000 303.052858 318.083945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474863 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1148517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03896 0.99886 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177376 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003271 :DIS : CHARGE DISTANCE ( 0.0071924 for atom 1 spin 1) 0.0037597 :BIG check (qbig,qrms,qtot) 0.240D-02 0.360D-02 0.376D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26307 DISTAN 0.0017781 :CHARG: CLM CHARGE TOTAL 2.64527 DISTAN 0.0016003 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.282D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 1.0023 Expected 0.0024 Next 0.0028 All 1.0026 :INFO : Bounds 0.942D-01 0.200D+00 0.362D+02 0.942D-01 :DIRM : MEMORY 8/8 RESCALE 2.823 RED 1.002 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.942D-01 0.276D-02 :DIRP : |BROYD|= 0.421D-04 |PRATT|= 0.275D-02 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.917D-04 |PRATT|= 0.721D-02 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4177281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542224 ------- FeO.scf0 -------- --------- :ITE462:462. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37784E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58850E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731486E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071757E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071757E-03 :DEN : DENSITY INTEGRALS = -1146.546607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86811 -2.86811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18932 -2.86811 -1.32121 v5,v5c,v5x -4.18932 -2.86811 -1.32121 :VZERY:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 :VZERX:v0,v0c,v0x -0.85645 0.00000 -0.85645 v5,v5c,v5x -0.85645 0.00000 -0.85645 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653501 -3.3653501 -3.3653501 -0.8485977 0.3935777 :EIG00006: 0.3935777 0.3935777 0.4299809 0.4299809 0.4299809 :EIG00011: 0.4647350 0.4647350 0.6616507 1.7420342 1.9246392 :EIG00016: 1.9246392 1.9246392 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368081 -3.365350 2.00000000 :BAN00003: 3 -3.366994 -3.365350 2.00000000 :BAN00004: 4 -0.848598 -0.748964 2.00000000 :BAN00005: 5 0.017649 0.393578 2.00000000 :BAN00006: 6 0.153855 0.393578 2.00000000 :BAN00007: 7 0.200418 0.393578 2.00000000 :BAN00008: 8 0.350438 0.499331 2.00000000 :BAN00009: 9 0.429981 0.518728 2.00000000 :BAN00010: 10 0.429981 0.534326 1.81309934 :BAN00011: 11 0.464735 0.698220 0.17132373 :BAN00012: 12 0.464735 0.698220 0.01557694 :BAN00013: 13 0.661651 1.223026 0.00000000 :BAN00014: 14 1.247446 1.742034 0.00000000 :BAN00015: 15 1.305161 1.924639 0.00000000 :BAN00016: 16 1.545193 1.944266 0.00000000 :BAN00017: 17 1.726411 1.998465 0.00000000 Energy to separate low and high energystates: -0.03235 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02718 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60645 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.118261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7319 0.0269 0.0000 0.0000 0.0000 2.0530 3.6789 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1534 0.1752 0.2006 5.7051 0.5050 0.0237 0.2615 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8066 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8048 0.2187 0.0195 0.4595 0.0034 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.042380 :SUM : SUM OF EIGENVALUES = -17.360219742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099666626 Ry :2S 001: 2S -59.140150232 Ry :2PP001: 2P* -50.875998286 Ry :2P 001: 2P -49.958393862 Ry :3S 001: 3S -5.850577135 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536198995 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600271 0.000000 15286.022195 15290.622466 :RTO002: 2 15.031096 0.000000 303.052861 318.083957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1148169 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03893 0.99886 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4177281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003336 :DIS : CHARGE DISTANCE ( 0.0071570 for atom 1 spin 1) 0.0037453 :BIG check (qbig,qrms,qtot) 0.239D-02 0.358D-02 0.375D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26303 DISTAN 0.0017695 :CHARG: CLM CHARGE TOTAL 2.64528 DISTAN 0.0015925 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.274D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.9951 Expected 0.0028 Next 0.0039 All 0.9951 :INFO : Bounds 0.947D-01 0.200D+00 0.253D+02 0.947D-01 :DIRM : MEMORY 8/8 RESCALE 2.738 RED 0.995 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.947D-01 0.395D-02 :DIRP : |BROYD|= 0.271D-03 |PRATT|= 0.267D-02 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.717D-02 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4176701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762516 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542238 ------- FeO.scf0 -------- --------- :ITE463:463. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37783E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58848E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6730723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6730723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071673E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071673E-03 :DEN : DENSITY INTEGRALS = -1146.546869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86805 -2.86805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18924 -2.86805 -1.32119 v5,v5c,v5x -4.18924 -2.86805 -1.32119 :VZERY:v0,v0c,v0x -0.85644 0.00000 -0.85644 v5,v5c,v5x -0.85644 0.00000 -0.85644 :VZERX:v0,v0c,v0x -0.85644 0.00000 -0.85644 v5,v5c,v5x -0.85644 0.00000 -0.85644 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653305 -3.3653305 -3.3653305 -0.8486154 0.3935586 :EIG00006: 0.3935586 0.3935586 0.4299939 0.4299939 0.4299939 :EIG00011: 0.4647489 0.4647489 0.6616403 1.7420238 1.9246354 :EIG00016: 1.9246354 1.9246354 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368061 -3.365330 2.00000000 :BAN00003: 3 -3.366974 -3.365330 2.00000000 :BAN00004: 4 -0.848615 -0.748983 2.00000000 :BAN00005: 5 0.017637 0.393559 2.00000000 :BAN00006: 6 0.153842 0.393559 2.00000000 :BAN00007: 7 0.200407 0.393559 2.00000000 :BAN00008: 8 0.350447 0.499347 2.00000000 :BAN00009: 9 0.429994 0.518744 2.00000000 :BAN00010: 10 0.429994 0.534337 1.81309674 :BAN00011: 11 0.464749 0.698223 0.17132313 :BAN00012: 12 0.464749 0.698223 0.01558013 :BAN00013: 13 0.661640 1.223018 0.00000000 :BAN00014: 14 1.247437 1.742024 0.00000000 :BAN00015: 15 1.305150 1.924635 0.00000000 :BAN00016: 16 1.545186 1.944262 0.00000000 :BAN00017: 17 1.726403 1.998459 0.00000000 Energy to separate low and high energystates: -0.03236 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02719 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60644 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.118077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7317 0.0269 0.0000 0.0000 0.0000 2.0529 3.6788 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1534 0.1752 0.2009 5.7050 0.5050 0.0237 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8066 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8049 0.2187 0.0195 0.4595 0.0034 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.042218 :SUM : SUM OF EIGENVALUES = -17.360231927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099649956 Ry :2S 001: 2S -59.140128336 Ry :2PP001: 2P* -50.875977016 Ry :2P 001: 2P -49.958372537 Ry :3S 001: 3S -5.850556492 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536224736 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600164 0.000000 15286.022121 15290.622285 :RTO002: 2 15.031136 0.000000 303.052869 318.084005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474761 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1146326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03877 0.99886 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4176701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762516 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003620 :DIS : CHARGE DISTANCE ( 0.0069663 for atom 1 spin 1) 0.0036641 :BIG check (qbig,qrms,qtot) 0.232D-02 0.349D-02 0.366D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26273 DISTAN 0.0017209 :CHARG: CLM CHARGE TOTAL 2.64528 DISTAN 0.0015512 :REDuction and DMIX in Broyd: 1.0927 0.2000 :INFO : Dynamic rescale 0.264D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.9733 Expected 0.0039 Next 0.0049 All 0.9739 :INFO : Bounds 0.972D-01 0.200D+00 0.206D+02 0.972D-01 :DIRM : MEMORY 8/8 RESCALE 2.639 RED 0.973 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.972D-01 0.486D-02 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.257D-02 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.714D-02 ANGLE= 61.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4176488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1061000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762512 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542318 ------- FeO.scf0 -------- --------- :ITE464:464. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37783E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58847E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6730676E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6730676E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071646E-03 :DEN : DENSITY INTEGRALS = -1146.546910 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86802 -2.86802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18921 -2.86802 -1.32119 v5,v5c,v5x -4.18921 -2.86802 -1.32119 :VZERY:v0,v0c,v0x -0.85644 0.00000 -0.85644 v5,v5c,v5x -0.85644 0.00000 -0.85644 :VZERX:v0,v0c,v0x -0.85644 0.00000 -0.85644 v5,v5c,v5x -0.85644 0.00000 -0.85644 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653243 -3.3653243 -3.3653243 -0.8486208 0.3935530 :EIG00006: 0.3935530 0.3935530 0.4299980 0.4299980 0.4299980 :EIG00011: 0.4647534 0.4647534 0.6616372 1.7420201 1.9246338 :EIG00016: 1.9246338 1.9246338 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368055 -3.365324 2.00000000 :BAN00003: 3 -3.366968 -3.365324 2.00000000 :BAN00004: 4 -0.848621 -0.748989 2.00000000 :BAN00005: 5 0.017634 0.393553 2.00000000 :BAN00006: 6 0.153838 0.393553 2.00000000 :BAN00007: 7 0.200404 0.393553 2.00000000 :BAN00008: 8 0.350450 0.499351 2.00000000 :BAN00009: 9 0.429998 0.518748 2.00000000 :BAN00010: 10 0.429998 0.534341 1.81309701 :BAN00011: 11 0.464753 0.698224 0.17132196 :BAN00012: 12 0.464753 0.698224 0.01558103 :BAN00013: 13 0.661637 1.223016 0.00000000 :BAN00014: 14 1.247434 1.742020 0.00000000 :BAN00015: 15 1.305146 1.924634 0.00000000 :BAN00016: 16 1.545184 1.944261 0.00000000 :BAN00017: 17 1.726401 1.998457 0.00000000 Energy to separate low and high energystates: -0.03237 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02719 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60643 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.118008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7317 0.0269 0.0000 0.0000 0.0000 2.0529 3.6788 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1534 0.1752 0.2006 5.7049 0.5050 0.0237 0.2614 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8066 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7692 0.0017 -1.9308 0.0004 -2.9282 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8049 0.2187 0.0195 0.4595 0.0034 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.042153 :SUM : SUM OF EIGENVALUES = -17.360240931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099651698 Ry :2S 001: 2S -59.140125379 Ry :2PP001: 2P* -50.875974686 Ry :2P 001: 2P -49.958370151 Ry :3S 001: 3S -5.850550057 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536230943 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600130 0.000000 15286.022182 15290.622312 :RTO002: 2 15.031143 0.000000 303.052869 318.084012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474737 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1145634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03870 0.99886 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4176488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1061000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762512 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003679 :DIS : CHARGE DISTANCE ( 0.0068949 for atom 1 spin 1) 0.0036314 :BIG check (qbig,qrms,qtot) 0.230D-02 0.345D-02 0.363D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26261 DISTAN 0.0017024 :CHARG: CLM CHARGE TOTAL 2.64528 DISTAN 0.0015363 :REDuction and DMIX in Broyd: 1.0928 0.2000 :INFO : Dynamic rescale 0.263D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 0.9898 Expected 0.0049 Next 0.0086 All 0.9903 :INFO : Bounds 0.982D-01 0.200D+00 0.116D+02 0.982D-01 :DIRM : MEMORY 8/8 RESCALE 2.630 RED 0.990 PRED 0.005 NEXT 0.009 :INFO : DMIXM and Projections 0.982D-01 0.865D-02 :DIRP : |BROYD|= 0.261D-03 |PRATT|= 0.255D-02 ANGLE= 24.2 DEGREES :DIRB : |BROYD|= 0.488D-03 |PRATT|= 0.714D-02 ANGLE= 60.3 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4176010 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1061486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542351 ------- FeO.scf0 -------- --------- :ITE465:465. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37782E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58846E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6730175E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6730175E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071492E-03 :DEN : DENSITY INTEGRALS = -1146.547138 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86796 -2.86796 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18914 -2.86796 -1.32117 v5,v5c,v5x -4.18914 -2.86796 -1.32117 :VZERY:v0,v0c,v0x -0.85643 0.00000 -0.85643 v5,v5c,v5x -0.85643 0.00000 -0.85643 :VZERX:v0,v0c,v0x -0.85643 0.00000 -0.85643 v5,v5c,v5x -0.85643 0.00000 -0.85643 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3653088 -3.3653088 -3.3653088 -0.8486355 0.3935371 :EIG00006: 0.3935371 0.3935371 0.4300083 0.4300083 0.4300083 :EIG00011: 0.4647639 0.4647639 0.6616285 1.7420115 1.9246304 :EIG00016: 1.9246304 1.9246304 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368040 -3.365309 2.00000000 :BAN00003: 3 -3.366952 -3.365309 2.00000000 :BAN00004: 4 -0.848636 -0.749005 2.00000000 :BAN00005: 5 0.017625 0.393537 2.00000000 :BAN00006: 6 0.153828 0.393537 2.00000000 :BAN00007: 7 0.200395 0.393537 2.00000000 :BAN00008: 8 0.350458 0.499364 2.00000000 :BAN00009: 9 0.430008 0.518760 2.00000000 :BAN00010: 10 0.430008 0.534349 1.81309281 :BAN00011: 11 0.464764 0.698226 0.17132343 :BAN00012: 12 0.464764 0.698226 0.01558376 :BAN00013: 13 0.661628 1.223009 0.00000000 :BAN00014: 14 1.247426 1.742011 0.00000000 :BAN00015: 15 1.305137 1.924630 0.00000000 :BAN00016: 16 1.545178 1.944257 0.00000000 :BAN00017: 17 1.726394 1.998452 0.00000000 Energy to separate low and high energystates: -0.03238 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02720 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60643 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.117849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7315 0.0269 0.0000 0.0000 0.0000 2.0528 3.6787 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: 0.0205 -0.7944 5.9897 -3.3564 0.0268 -0.7588 0.0032 -0.7674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1534 0.1752 0.2009 5.7047 0.5050 0.0237 0.2610 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8066 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7692 0.0017 -1.9308 0.0004 -2.9283 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8049 0.2187 0.0195 0.4595 0.0034 0.4928 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.042011 :SUM : SUM OF EIGENVALUES = -17.360264910 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099633442 Ry :2S 001: 2S -59.140105869 Ry :2PP001: 2P* -50.875955277 Ry :2P 001: 2P -49.958350733 Ry :3S 001: 3S -5.850533705 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536252507 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.600043 0.000000 15286.022081 15290.622124 :RTO002: 2 15.031172 0.000000 303.052878 318.084050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1144046 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766912 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03856 0.99887 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4176010 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1061486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762504 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0067335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003893 :DIS : CHARGE DISTANCE ( 0.0067335 for atom 1 spin 1) 0.0035614 :BIG check (qbig,qrms,qtot) 0.224D-02 0.337D-02 0.356D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26232 DISTAN 0.0016589 :CHARG: CLM CHARGE TOTAL 2.64528 DISTAN 0.0015013 :REDuction and DMIX in Broyd: 1.0929 0.2000 :INFO : Dynamic rescale 0.262D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.9758 Expected 0.0086 Next 0.0292 All 0.9769 :INFO : Bounds 0.100D+00 0.200D+00 0.343D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.618 RED 0.976 PRED 0.009 NEXT 0.029 :INFO : DMIXM and Projections 0.100D+00 0.292D-01 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.254D-02 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.262D-02 |PRATT|= 0.713D-02 ANGLE= 57.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4173100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1064427 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762473 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542421 ------- FeO.scf0 -------- --------- :ITE466:466. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37779E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58836E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6727767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6727767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070787E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1070787E-03 :DEN : DENSITY INTEGRALS = -1146.548292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86762 -2.86762 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18871 -2.86762 -1.32108 v5,v5c,v5x -4.18871 -2.86762 -1.32108 :VZERY:v0,v0c,v0x -0.85640 0.00000 -0.85640 v5,v5c,v5x -0.85640 0.00000 -0.85640 :VZERX:v0,v0c,v0x -0.85640 0.00000 -0.85640 v5,v5c,v5x -0.85640 0.00000 -0.85640 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3652177 -3.3652177 -3.3652177 -0.8487165 0.3934511 :EIG00006: 0.3934511 0.3934511 0.4300685 0.4300685 0.4300685 :EIG00011: 0.4648279 0.4648279 0.6615803 1.7419600 1.9246099 :EIG00016: 1.9246099 1.9246099 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367949 -3.365218 2.00000000 :BAN00003: 3 -3.366861 -3.365218 2.00000000 :BAN00004: 4 -0.848716 -0.749090 2.00000000 :BAN00005: 5 0.017573 0.393451 2.00000000 :BAN00006: 6 0.153768 0.393451 2.00000000 :BAN00007: 7 0.200347 0.393451 2.00000000 :BAN00008: 8 0.350501 0.499434 2.00000000 :BAN00009: 9 0.430068 0.518831 2.00000000 :BAN00010: 10 0.430068 0.534400 1.81308007 :BAN00011: 11 0.464828 0.698241 0.17132152 :BAN00012: 12 0.464828 0.698241 0.01559841 :BAN00013: 13 0.661580 1.222972 0.00000000 :BAN00014: 14 1.247383 1.741960 0.00000000 :BAN00015: 15 1.305086 1.924610 0.00000000 :BAN00016: 16 1.545143 1.944237 0.00000000 :BAN00017: 17 1.726355 1.998423 0.00000000 Energy to separate low and high energystates: -0.03243 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02725 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60639 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.116987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7307 0.0269 0.0000 0.0000 0.0000 2.0525 3.6782 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: 0.0205 -0.7945 5.9897 -3.3563 0.0268 -0.7588 0.0032 -0.7674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2006 5.7039 0.5050 0.0237 0.2614 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476816 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6458 3.8067 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7693 0.0017 -1.9310 0.0004 -2.9283 0.0002 -3.1530 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0620 0.3816 3.8050 0.2187 0.0195 0.4595 0.0034 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.041245 :SUM : SUM OF EIGENVALUES = -17.360319015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099567211 Ry :2S 001: 2S -59.140013846 Ry :2PP001: 2P* -50.875866467 Ry :2P 001: 2P -49.958261638 Ry :3S 001: 3S -5.850438011 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536357471 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599570 0.000000 15286.021937 15290.621508 :RTO002: 2 15.031314 0.000000 303.052904 318.084218 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1135420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4768156 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03780 0.99889 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4173100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1064427 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762473 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0058329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004979 :DIS : CHARGE DISTANCE ( 0.0058329 for atom 1 spin 1) 0.0031654 :BIG check (qbig,qrms,qtot) 0.194D-02 0.293D-02 0.317D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26066 DISTAN 0.0014215 :CHARG: CLM CHARGE TOTAL 2.64529 DISTAN 0.0013097 :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.262D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.8647 Expected 0.0292 Next 0.1709 All 0.8704 :INFO : Bounds 0.115D+00 0.200D+00 0.585D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 2.621 RED 0.865 PRED 0.029 NEXT 0.171 :INFO : DMIXM and Projections 0.115D+00 0.171D+00 :DIRP : |BROYD|= 0.680D-02 |PRATT|= 0.250D-02 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.115D-01 |PRATT|= 0.713D-02 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4158424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1078592 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762984 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.542797 ------- FeO.scf0 -------- --------- :ITE467:467. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37761E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58792E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6691697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6691697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1067177E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1067177E-03 :DEN : DENSITY INTEGRALS = -1146.555734 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86589 -2.86589 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18660 -2.86589 -1.32070 v5,v5c,v5x -4.18660 -2.86589 -1.32070 :VZERY:v0,v0c,v0x -0.85623 0.00000 -0.85623 v5,v5c,v5x -0.85623 0.00000 -0.85623 :VZERX:v0,v0c,v0x -0.85623 0.00000 -0.85623 v5,v5c,v5x -0.85623 0.00000 -0.85623 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3648122 -3.3648122 -3.3648122 -0.8490270 0.3931350 :EIG00006: 0.3931350 0.3931350 0.4303206 0.4303206 0.4303206 :EIG00011: 0.4651098 0.4651098 0.6613673 1.7416996 1.9245044 :EIG00016: 1.9245044 1.9245044 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367545 -3.364812 2.00000000 :BAN00003: 3 -3.366457 -3.364812 2.00000000 :BAN00004: 4 -0.849027 -0.749411 2.00000000 :BAN00005: 5 0.017357 0.393135 2.00000000 :BAN00006: 6 0.153532 0.393135 2.00000000 :BAN00007: 7 0.200166 0.393135 2.00000000 :BAN00008: 8 0.350675 0.499737 2.00000000 :BAN00009: 9 0.430321 0.519133 2.00000000 :BAN00010: 10 0.430321 0.534627 1.81307781 :BAN00011: 11 0.465110 0.698343 0.17126816 :BAN00012: 12 0.465110 0.698343 0.01565403 :BAN00013: 13 0.661367 1.222810 0.00000000 :BAN00014: 14 1.247202 1.741700 0.00000000 :BAN00015: 15 1.304874 1.924504 0.00000000 :BAN00016: 16 1.544977 1.944122 0.00000000 :BAN00017: 17 1.726177 1.998279 0.00000000 Energy to separate low and high energystates: -0.03264 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02749 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60626 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.113351 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7272 0.0269 0.0000 0.0000 0.0000 2.0511 3.6760 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: 0.0205 -0.7948 5.9897 -3.3559 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1531 0.1751 0.2003 5.7004 0.5052 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.477117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6458 3.8070 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9316 0.0004 -2.9283 0.0002 -3.1528 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8053 0.2185 0.0195 0.4597 0.0034 0.4931 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.037961 :SUM : SUM OF EIGENVALUES = -17.360174189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099012483 Ry :2S 001: 2S -59.139503493 Ry :2PP001: 2P* -50.875350361 Ry :2P 001: 2P -49.957745984 Ry :3S 001: 3S -5.850009518 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536570059 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598247 0.000000 15286.018094 15290.616341 :RTO002: 2 15.031422 0.000000 303.052712 318.084135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4474894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1099051 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4771167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03451 0.99899 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4158424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1078592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762984 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021087 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006856 :DIS : CHARGE DISTANCE ( 0.0021087 for atom 1 spin 1) 0.0013971 :BIG check (qbig,qrms,qtot) 0.703D-03 0.111D-02 0.140D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25275 DISTAN 0.0004358 :CHARG: CLM CHARGE TOTAL 2.64531 DISTAN 0.0005309 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.266D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.3594 Expected 0.1709 Next 0.5379 All 0.3943 :INFO : Bounds 0.231D+00 0.200D+00 0.186D+00 0.186D+00 :DIRM : MEMORY 8/8 RESCALE 2.660 RED 0.359 PRED 0.171 NEXT 0.538 :INFO : DMIXM and Projections 0.186D+00 0.538D+00 :DIRP : |BROYD|= 0.291D-02 |PRATT|= 0.125D-02 ANGLE= 38.9 DEGREES :DIRB : |BROYD|= 0.509D-02 |PRATT|= 0.454D-02 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.186 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150217 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1084779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765004 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.544438 ------- FeO.scf0 -------- --------- :ITE468:468. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37749E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58773E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6677407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6677407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066976E-03 :DEN : DENSITY INTEGRALS = -1146.562503 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86494 -2.86494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18546 -2.86494 -1.32052 v5,v5c,v5x -4.18546 -2.86494 -1.32052 :VZERY:v0,v0c,v0x -0.85614 0.00000 -0.85614 v5,v5c,v5x -0.85614 0.00000 -0.85614 :VZERX:v0,v0c,v0x -0.85614 0.00000 -0.85614 v5,v5c,v5x -0.85614 0.00000 -0.85614 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645767 -3.3645767 -3.3645767 -0.8491058 0.3930696 :EIG00006: 0.3930696 0.3930696 0.4304632 0.4304632 0.4304632 :EIG00011: 0.4652727 0.4652727 0.6612846 1.7415499 1.9244609 :EIG00016: 1.9244609 1.9244609 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367310 -3.364577 2.00000000 :BAN00003: 3 -3.366222 -3.364577 2.00000000 :BAN00004: 4 -0.849106 -0.749480 2.00000000 :BAN00005: 5 0.017286 0.393070 2.00000000 :BAN00006: 6 0.153464 0.393070 2.00000000 :BAN00007: 7 0.200134 0.393070 2.00000000 :BAN00008: 8 0.350772 0.499910 2.00000000 :BAN00009: 9 0.430463 0.519308 2.00000000 :BAN00010: 10 0.430463 0.534773 1.81308181 :BAN00011: 11 0.465273 0.698459 0.17124191 :BAN00012: 12 0.465273 0.698459 0.01567628 :BAN00013: 13 0.661285 1.222758 0.00000000 :BAN00014: 14 1.247148 1.741550 0.00000000 :BAN00015: 15 1.304805 1.924461 0.00000000 :BAN00016: 16 1.544905 1.944066 0.00000000 :BAN00017: 17 1.726106 1.998217 0.00000000 Energy to separate low and high energystates: -0.03271 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02764 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60619 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7252 0.0269 0.0000 0.0000 0.0000 2.0504 3.6749 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: 0.0205 -0.7949 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1531 0.1751 0.2003 5.6985 0.5054 0.0237 0.2612 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6458 3.8069 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9316 0.0004 -2.9281 0.0002 -3.1526 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8051 0.2185 0.0195 0.4598 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036106 :SUM : SUM OF EIGENVALUES = -17.359314888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098555356 Ry :2S 001: 2S -59.139096749 Ry :2PP001: 2P* -50.874935346 Ry :2P 001: 2P -49.957331717 Ry :3S 001: 3S -5.849758975 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536445873 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598360 0.000000 15286.013874 15290.612234 :RTO002: 2 15.030916 0.000000 303.052495 318.083411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4477010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1079796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4769750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03266 0.99904 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150217 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1084779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4765004 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007102 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004581 :DIS : CHARGE DISTANCE ( 0.0007102 for atom 1 spin 1) 0.0005842 :BIG check (qbig,qrms,qtot) 0.237D-03 0.423D-03 0.584D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.24935 DISTAN 0.0002484 :CHARG: CLM CHARGE TOTAL 2.64533 DISTAN 0.0001511 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.259D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.4505 Expected 0.5379 Next 0.7198 All 0.3142 :INFO : Bounds 0.372D+00 0.200D+00 0.139D+00 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 2.590 RED 0.450 PRED 0.538 NEXT 0.720 :INFO : DMIXM and Projections 0.139D+00 0.720D+00 :DIRP : |BROYD|= 0.140D-02 |PRATT|= 0.519D-03 ANGLE= 7.0 DEGREES :DIRB : |BROYD|= 0.280D-02 |PRATT|= 0.106D-02 ANGLE= 9.3 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082795 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766367 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545383 ------- FeO.scf0 -------- --------- :ITE469:469. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37748E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58778E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6687641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6687641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1069094E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1069094E-03 :DEN : DENSITY INTEGRALS = -1146.563782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86501 -2.86501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18558 -2.86501 -1.32057 v5,v5c,v5x -4.18558 -2.86501 -1.32057 :VZERY:v0,v0c,v0x -0.85615 0.00000 -0.85615 v5,v5c,v5x -0.85615 0.00000 -0.85615 :VZERX:v0,v0c,v0x -0.85615 0.00000 -0.85615 v5,v5c,v5x -0.85615 0.00000 -0.85615 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645855 -3.3645855 -3.3645855 -0.8490341 0.3931516 :EIG00006: 0.3931516 0.3931516 0.4304563 0.4304563 0.4304563 :EIG00011: 0.4652671 0.4652671 0.6613146 1.7415537 1.9244741 :EIG00016: 1.9244741 1.9244741 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367319 -3.364586 2.00000000 :BAN00003: 3 -3.366231 -3.364586 2.00000000 :BAN00004: 4 -0.849034 -0.749399 2.00000000 :BAN00005: 5 0.017326 0.393152 2.00000000 :BAN00006: 6 0.153513 0.393152 2.00000000 :BAN00007: 7 0.200184 0.393152 2.00000000 :BAN00008: 8 0.350767 0.499903 2.00000000 :BAN00009: 9 0.430456 0.519303 2.00000000 :BAN00010: 10 0.430456 0.534779 1.81308598 :BAN00011: 11 0.465267 0.698492 0.17124526 :BAN00012: 12 0.465267 0.698492 0.01566876 :BAN00013: 13 0.661315 1.222789 0.00000000 :BAN00014: 14 1.247184 1.741554 0.00000000 :BAN00015: 15 1.304843 1.924474 0.00000000 :BAN00016: 16 1.544924 1.944076 0.00000000 :BAN00017: 17 1.726130 1.998233 0.00000000 Energy to separate low and high energystates: -0.03267 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02764 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60621 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7254 0.0269 0.0000 0.0000 0.0000 2.0504 3.6750 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1531 0.1751 0.2003 5.6986 0.5054 0.0238 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476770 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8067 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9281 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8049 0.2185 0.0195 0.4598 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036217 :SUM : SUM OF EIGENVALUES = -17.358814209 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098513393 Ry :2S 001: 2S -59.139038434 Ry :2PP001: 2P* -50.874877753 Ry :2P 001: 2P -49.957274113 Ry :3S 001: 3S -5.849766022 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536300901 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598943 0.000000 15286.012989 15290.611932 :RTO002: 2 15.030566 0.000000 303.052473 318.083040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4478162 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03277 0.99904 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1082795 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4766367 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003656 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002668 :DIS : CHARGE DISTANCE ( 0.0003656 for atom 1 spin 1) 0.0003162 :BIG check (qbig,qrms,qtot) 0.122D-03 0.226D-03 0.316D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25065 DISTAN 0.0001617 :CHARG: CLM CHARGE TOTAL 2.64533 DISTAN 0.0000891 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.251D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.6211 Expected 0.7198 Next 0.6326 All 0.6043 :INFO : Bounds 0.230D+00 0.200D+00 0.158D+00 0.158D+00 :DIRM : MEMORY 8/8 RESCALE 2.507 RED 0.621 PRED 0.720 NEXT 0.633 :INFO : DMIXM and Projections 0.158D+00 0.633D+00 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.372D-03 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.304D-02 |PRATT|= 0.726D-03 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.158 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4151307 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545339 ------- FeO.scf0 -------- --------- :ITE470:470. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37746E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58781E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071570E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071570E-03 :DEN : DENSITY INTEGRALS = -1146.564543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86505 -2.86505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18566 -2.86505 -1.32060 v5,v5c,v5x -4.18566 -2.86505 -1.32060 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645714 -3.3645714 -3.3645714 -0.8490153 0.3931713 :EIG00006: 0.3931713 0.3931713 0.4304676 0.4304676 0.4304676 :EIG00011: 0.4652787 0.4652787 0.6613218 1.7415491 1.9244822 :EIG00016: 1.9244822 1.9244822 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367305 -3.364571 2.00000000 :BAN00003: 3 -3.366216 -3.364571 2.00000000 :BAN00004: 4 -0.849015 -0.749378 2.00000000 :BAN00005: 5 0.017337 0.393171 2.00000000 :BAN00006: 6 0.153527 0.393171 2.00000000 :BAN00007: 7 0.200199 0.393171 2.00000000 :BAN00008: 8 0.350776 0.499916 2.00000000 :BAN00009: 9 0.430468 0.519316 2.00000000 :BAN00010: 10 0.430468 0.534793 1.81308085 :BAN00011: 11 0.465279 0.698510 0.17125039 :BAN00012: 12 0.465279 0.698510 0.01566876 :BAN00013: 13 0.661322 1.222799 0.00000000 :BAN00014: 14 1.247194 1.741549 0.00000000 :BAN00015: 15 1.304850 1.924482 0.00000000 :BAN00016: 16 1.544931 1.944085 0.00000000 :BAN00017: 17 1.726138 1.998240 0.00000000 Energy to separate low and high energystates: -0.03266 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02766 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60622 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7254 0.0269 0.0000 0.0000 0.0000 2.0504 3.6750 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1532 0.1751 0.2004 5.6986 0.5054 0.0238 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8066 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7695 0.0017 -1.9314 0.0004 -2.9280 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8049 0.2185 0.0195 0.4598 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036204 :SUM : SUM OF EIGENVALUES = -17.358526232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098511748 Ry :2S 001: 2S -59.138977620 Ry :2PP001: 2P* -50.874823178 Ry :2P 001: 2P -49.957219056 Ry :3S 001: 3S -5.849749081 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536310046 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599064 0.000000 15286.012748 15290.611812 :RTO002: 2 15.030534 0.000000 303.052577 318.083111 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4478515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03275 0.99904 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4151307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001096 :DIS : CHARGE DISTANCE ( 0.0001096 for atom 2 spin 1) 0.0000944 :BIG check (qbig,qrms,qtot) 0.365D-04 0.676D-04 0.944D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25187 DISTAN 0.0000779 :CHARG: CLM CHARGE TOTAL 2.64533 DISTAN 0.0000401 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.242D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.4660 Expected 0.6326 Next 0.7619 All 0.4578 :INFO : Bounds 0.316D+00 0.200D+00 0.131D+00 0.131D+00 :DIRM : MEMORY 8/8 RESCALE 2.417 RED 0.466 PRED 0.633 NEXT 0.762 :INFO : DMIXM and Projections 0.131D+00 0.762D+00 :DIRP : |BROYD|= 0.566D-03 |PRATT|= 0.144D-03 ANGLE= 14.6 DEGREES :DIRB : |BROYD|= 0.977D-03 |PRATT|= 0.273D-03 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4151374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767542 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545342 ------- FeO.scf0 -------- --------- :ITE471:471. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37745E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58780E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6706010E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6706010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072430E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072430E-03 :DEN : DENSITY INTEGRALS = -1146.564548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86505 -2.86505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18567 -2.86505 -1.32062 v5,v5c,v5x -4.18567 -2.86505 -1.32062 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645655 -3.3645655 -3.3645655 -0.8490268 0.3931576 :EIG00006: 0.3931576 0.3931576 0.4304713 0.4304713 0.4304713 :EIG00011: 0.4652833 0.4652833 0.6613147 1.7415435 1.9244802 :EIG00016: 1.9244802 1.9244802 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367299 -3.364566 2.00000000 :BAN00003: 3 -3.366211 -3.364566 2.00000000 :BAN00004: 4 -0.849027 -0.749391 2.00000000 :BAN00005: 5 0.017330 0.393158 2.00000000 :BAN00006: 6 0.153518 0.393158 2.00000000 :BAN00007: 7 0.200191 0.393158 2.00000000 :BAN00008: 8 0.350778 0.499920 2.00000000 :BAN00009: 9 0.430471 0.519321 2.00000000 :BAN00010: 10 0.430471 0.534795 1.81308363 :BAN00011: 11 0.465283 0.698508 0.17124621 :BAN00012: 12 0.465283 0.698508 0.01567015 :BAN00013: 13 0.661315 1.222794 0.00000000 :BAN00014: 14 1.247187 1.741543 0.00000000 :BAN00015: 15 1.304842 1.924480 0.00000000 :BAN00016: 16 1.544927 1.944084 0.00000000 :BAN00017: 17 1.726132 1.998236 0.00000000 Energy to separate low and high energystates: -0.03267 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02766 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60622 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7253 0.0269 0.0000 0.0000 0.0000 2.0504 3.6749 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: 0.0205 -0.7948 5.9896 -3.3556 0.0268 -0.7591 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1531 0.1751 0.2007 5.6986 0.5054 0.0238 0.2609 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476765 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8067 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9280 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8049 0.2185 0.0195 0.4598 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036157 :SUM : SUM OF EIGENVALUES = -17.358578372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098511356 Ry :2S 001: 2S -59.138961802 Ry :2PP001: 2P* -50.874809162 Ry :2P 001: 2P -49.957204901 Ry :3S 001: 3S -5.849742301 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536355876 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598974 0.000000 15286.012691 15290.611665 :RTO002: 2 15.030616 0.000000 303.052628 318.083244 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4478365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081048 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03271 0.99904 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4151374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767542 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000727 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000329 :DIS : CHARGE DISTANCE ( 0.0000727 for atom 1 spin 1) 0.0000528 :BIG check (qbig,qrms,qtot) 0.242D-04 0.399D-04 0.528D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25227 DISTAN 0.0000504 :CHARG: CLM CHARGE TOTAL 2.64533 DISTAN 0.0000291 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.236D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.6882 Expected 0.7619 Next 0.2423 All 0.7063 :INFO : Bounds 0.186D+00 0.200D+00 0.413D+00 0.186D+00 :DIRM : MEMORY 8/8 RESCALE 2.356 RED 0.688 PRED 0.762 NEXT 0.242 :INFO : DMIXM and Projections 0.186D+00 0.242D+00 :DIRP : |BROYD|= 0.569D-03 |PRATT|= 0.128D-03 ANGLE= 7.1 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.271D-03 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.186 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4151435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545361 ------- FeO.scf0 -------- --------- :ITE472:472. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37745E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58780E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072976E-03 :DEN : DENSITY INTEGRALS = -1146.564208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86504 -2.86504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18569 -2.86504 -1.32064 v5,v5c,v5x -4.18569 -2.86504 -1.32064 :VZERY:v0,v0c,v0x -0.85617 0.00000 -0.85617 v5,v5c,v5x -0.85617 0.00000 -0.85617 :VZERX:v0,v0c,v0x -0.85617 0.00000 -0.85617 v5,v5c,v5x -0.85617 0.00000 -0.85617 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645816 -3.3645816 -3.3645816 -0.8490322 0.3931518 :EIG00006: 0.3931518 0.3931518 0.4304563 0.4304563 0.4304563 :EIG00011: 0.4652709 0.4652709 0.6613073 1.7415379 1.9244722 :EIG00016: 1.9244722 1.9244722 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367315 -3.364582 2.00000000 :BAN00003: 3 -3.366227 -3.364582 2.00000000 :BAN00004: 4 -0.849032 -0.749396 2.00000000 :BAN00005: 5 0.017324 0.393152 2.00000000 :BAN00006: 6 0.153512 0.393152 2.00000000 :BAN00007: 7 0.200184 0.393152 2.00000000 :BAN00008: 8 0.350765 0.499904 2.00000000 :BAN00009: 9 0.430456 0.519304 2.00000000 :BAN00010: 10 0.430456 0.534780 1.81310175 :BAN00011: 11 0.465271 0.698497 0.17123021 :BAN00012: 12 0.465271 0.698497 0.01566804 :BAN00013: 13 0.661307 1.222786 0.00000000 :BAN00014: 14 1.247179 1.741538 0.00000000 :BAN00015: 15 1.304834 1.924472 0.00000000 :BAN00016: 16 1.544920 1.944077 0.00000000 :BAN00017: 17 1.726125 1.998228 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02764 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60621 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111618 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7254 0.0269 0.0000 0.0000 0.0000 2.0504 3.6750 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1531 0.1751 0.2003 5.6986 0.5054 0.0238 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8067 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9281 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8049 0.2185 0.0195 0.4598 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036221 :SUM : SUM OF EIGENVALUES = -17.358776230 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098498350 Ry :2S 001: 2S -59.138973621 Ry :2PP001: 2P* -50.874818291 Ry :2P 001: 2P -49.957214265 Ry :3S 001: 3S -5.849759054 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536366491 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598985 0.000000 15286.012384 15290.611368 :RTO002: 2 15.030645 0.000000 303.052613 318.083259 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4478296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767691 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03277 0.99904 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4151435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000137 :DIS : CHARGE DISTANCE ( 0.0000619 for atom 1 spin 1) 0.0000378 :BIG check (qbig,qrms,qtot) 0.206D-04 0.317D-04 0.378D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25270 DISTAN 0.0000164 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0000116 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.233D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 0.3630 Expected 0.2423 Next 0.4477 All 0.3824 :INFO : Bounds 0.372D+00 0.200D+00 0.223D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.326 RED 0.363 PRED 0.242 NEXT 0.448 :INFO : DMIXM and Projections 0.200D+00 0.448D+00 :DIRP : |BROYD|= 0.811D-04 |PRATT|= 0.444D-04 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.111D-03 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4151146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767612 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545326 ------- FeO.scf0 -------- --------- :ITE473:473. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37744E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58780E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701555E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073076E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073076E-03 :DEN : DENSITY INTEGRALS = -1146.564238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86501 -2.86501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18565 -2.86501 -1.32064 v5,v5c,v5x -4.18565 -2.86501 -1.32064 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645783 -3.3645783 -3.3645783 -0.8490366 0.3931476 :EIG00006: 0.3931476 0.3931476 0.4304575 0.4304575 0.4304575 :EIG00011: 0.4652728 0.4652728 0.6613030 1.7415318 1.9244687 :EIG00016: 1.9244687 1.9244687 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367312 -3.364578 2.00000000 :BAN00003: 3 -3.366223 -3.364578 2.00000000 :BAN00004: 4 -0.849037 -0.749400 2.00000000 :BAN00005: 5 0.017320 0.393148 2.00000000 :BAN00006: 6 0.153508 0.393148 2.00000000 :BAN00007: 7 0.200181 0.393148 2.00000000 :BAN00008: 8 0.350765 0.499906 2.00000000 :BAN00009: 9 0.430458 0.519306 2.00000000 :BAN00010: 10 0.430458 0.534781 1.81310269 :BAN00011: 11 0.465273 0.698497 0.17122876 :BAN00012: 12 0.465273 0.698497 0.01566855 :BAN00013: 13 0.661303 1.222782 0.00000000 :BAN00014: 14 1.247175 1.741532 0.00000000 :BAN00015: 15 1.304830 1.924469 0.00000000 :BAN00016: 16 1.544916 1.944073 0.00000000 :BAN00017: 17 1.726121 1.998224 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02765 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60621 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111571 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7253 0.0269 0.0000 0.0000 0.0000 2.0504 3.6749 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1531 0.1751 0.2004 5.6986 0.5054 0.0238 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8067 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9281 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8049 0.2185 0.0195 0.4598 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036176 :SUM : SUM OF EIGENVALUES = -17.358803529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098496152 Ry :2S 001: 2S -59.138970539 Ry :2PP001: 2P* -50.874815373 Ry :2P 001: 2P -49.957211333 Ry :3S 001: 3S -5.849755473 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536366833 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598980 0.000000 15286.012369 15290.611349 :RTO002: 2 15.030637 0.000000 303.052608 318.083245 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4478333 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03273 0.99904 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4151146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767612 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0000376 for atom 1 spin 1) 0.0000222 :BIG check (qbig,qrms,qtot) 0.125D-04 0.191D-04 0.222D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25267 DISTAN 0.0000122 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0000091 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.231D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.7685 Expected 0.4477 Next 0.1422 All 0.7843 :INFO : Bounds 0.255D+00 0.200D+00 0.703D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.305 RED 0.768 PRED 0.448 NEXT 0.142 :INFO : DMIXM and Projections 0.200D+00 0.142D+00 :DIRP : |BROYD|= 0.150D-03 |PRATT|= 0.328D-04 ANGLE= 13.0 DEGREES :DIRB : |BROYD|= 0.296D-03 |PRATT|= 0.872D-04 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150950 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545349 ------- FeO.scf0 -------- --------- :ITE474:474. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37744E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58779E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701973E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073224E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073224E-03 :DEN : DENSITY INTEGRALS = -1146.563882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86499 -2.86499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18564 -2.86499 -1.32064 v5,v5c,v5x -4.18564 -2.86499 -1.32064 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645844 -3.3645844 -3.3645844 -0.8490401 0.3931441 :EIG00006: 0.3931441 0.3931441 0.4304528 0.4304528 0.4304528 :EIG00011: 0.4652676 0.4652676 0.6612997 1.7415280 1.9244641 :EIG00016: 1.9244641 1.9244641 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367318 -3.364584 2.00000000 :BAN00003: 3 -3.366229 -3.364584 2.00000000 :BAN00004: 4 -0.849040 -0.749404 2.00000000 :BAN00005: 5 0.017316 0.393144 2.00000000 :BAN00006: 6 0.153504 0.393144 2.00000000 :BAN00007: 7 0.200178 0.393144 2.00000000 :BAN00008: 8 0.350760 0.499901 2.00000000 :BAN00009: 9 0.430453 0.519301 2.00000000 :BAN00010: 10 0.430453 0.534776 1.81310093 :BAN00011: 11 0.465268 0.698492 0.17123056 :BAN00012: 12 0.465268 0.698492 0.01566851 :BAN00013: 13 0.661300 1.222779 0.00000000 :BAN00014: 14 1.247172 1.741528 0.00000000 :BAN00015: 15 1.304826 1.924464 0.00000000 :BAN00016: 16 1.544913 1.944070 0.00000000 :BAN00017: 17 1.726118 1.998220 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02764 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60620 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.111579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7254 0.0269 0.0000 0.0000 0.0000 2.0504 3.6750 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1531 0.1751 0.2004 5.6986 0.5054 0.0238 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6457 3.8067 0.0199 0.0035 0.0000 0.0000 0.0000 0.0092 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9281 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0619 0.3816 3.8049 0.2185 0.0195 0.4598 0.0034 0.4932 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.036182 :SUM : SUM OF EIGENVALUES = -17.358895467 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.983085571 = 42.2930401795 sum_i Sigma_oo(i)*n(i)/2= 129.703343049 *n/2= 129.822108878 :EORB -0.796653589019 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098528090 Ry :2S 001: 2S -59.138991777 Ry :2PP001: 2P* -50.874838168 Ry :2P 001: 2P -49.957233989 Ry :3S 001: 3S -5.849761903 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536369297 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598971 0.000000 15286.012720 15290.611690 :RTO002: 2 15.030633 0.000000 303.052609 318.083242 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4478314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081320 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.03273 0.99904 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150950 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000012 :DIS : CHARGE DISTANCE ( 0.0000045 for atom 1 spin 1) 0.0000028 :BIG check (qbig,qrms,qtot) 0.149D-05 0.232D-05 0.283D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25276 DISTAN 0.0000038 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0000010 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.211D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 0.2360 Expected 0.1422 Next 0.6580 All 0.1525 :INFO : Bounds 0.400D+00 0.200D+00 0.152D+00 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 2.114 RED 0.236 PRED 0.142 NEXT 0.658 :INFO : DMIXM and Projections 0.152D+00 0.658D+00 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.717D-05 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.148D-04 |PRATT|= 0.999D-05 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150968 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.545345 ------- FeO.scf0 -------- --------- :ITE475:475. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37744E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58779E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701988E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073220E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073220E-03 :DEN : DENSITY INTEGRALS = -1146.563886 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86500 -2.86500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18564 -2.86500 -1.32064 v5,v5c,v5x -4.18564 -2.86500 -1.32064 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645846 -3.3645846 -3.3645846 -0.8490397 0.3931445 :EIG00006: 0.3931445 0.3931445 0.4304527 0.4304527 0.4304527 :EIG00011: 0.4652675 0.4652675 0.6613001 1.7415284 1.9244643 :EIG00016: 1.9244643 1.9244643 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367318 -3.364585 2.00000000 :BAN00003: 3 -3.366230 -3.364585 2.00000000 :BAN00004: 4 -0.849040 -0.749404 2.00000000 :BAN00005: 5 0.017317 0.393145 2.00000000 :BAN00006: 6 0.153505 0.393145 2.00000000 :BAN00007: 7 0.200178 0.393145 2.00000000 :BAN00008: 8 0.350760 0.499901 2.00000000 :BAN00009: 9 0.430453 0.519301 2.00000000 :BAN00010: 10 0.430453 0.534776 1.81310095 :BAN00011: 11 0.465267 0.698492 0.17123058 :BAN00012: 12 0.465267 0.698492 0.01566847 :BAN00013: 13 0.661300 1.222779 0.00000000 :BAN00014: 14 1.247172 1.741528 0.00000000 :BAN00015: 15 1.304826 1.924464 0.00000000 :BAN00016: 16 1.544913 1.944070 0.00000000 :BAN00017: 17 1.726118 1.998221 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02764 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60577 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.100884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7147 0.0269 0.0000 0.0000 0.0000 2.0418 3.6729 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1530 0.1751 0.2003 5.6879 0.5052 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476332 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9281 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3811 3.8047 0.2185 0.0194 0.4595 0.0033 0.4931 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.024587 :SUM : SUM OF EIGENVALUES = -17.365303562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098527473 Ry :2S 001: 2S -59.138991725 Ry :2PP001: 2P* -50.874838042 Ry :2P 001: 2P -49.957233870 Ry :3S 001: 3S -5.849762081 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536368918 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598025 0.000000 15286.012712 15290.610736 :RTO002: 2 15.028426 0.000000 303.052609 318.081035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4473671 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0974375 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4763318 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02114 0.99938 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150968 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0087549 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003909 :DIS : CHARGE DISTANCE ( 0.0087549 for atom 1 spin 1) 0.0045729 :BIG check (qbig,qrms,qtot) 0.292D-02 0.438D-02 0.457D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25277 DISTAN 0.0021166 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0019699 :REDuction and DMIX in Broyd: 1.0909 0.2000 :INFO : Dynamic rescale 0.211D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction ******** Expected 0.6580 Next 0.0041 All ******** :INFO : Bounds 0.760D-01 0.200D+00 0.244D+02 0.760D-01 :DIRM : MEMORY 8/8 RESCALE 2.114 RED 1400.117 PRED 0.658 NEXT 0.004 :INFO : DMIXM and Projections 0.760D-01 0.409D-02 :DIRP : |BROYD|= 0.276D-03 |PRATT|= 0.198D-02 ANGLE= 85.1 DEGREES :DIRB : |BROYD|= 0.543D-03 |PRATT|= 0.690D-02 ANGLE= 66.6 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4151692 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1080855 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.555853 ------- FeO.scf0 -------- --------- :ITE476:476. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37745E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58781E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6703156E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6703156E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072791E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072791E-03 :DEN : DENSITY INTEGRALS = -1146.563791 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86508 -2.86508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18573 -2.86508 -1.32064 v5,v5c,v5x -4.18573 -2.86508 -1.32064 :VZERY:v0,v0c,v0x -0.85617 0.00000 -0.85617 v5,v5c,v5x -0.85617 0.00000 -0.85617 :VZERX:v0,v0c,v0x -0.85617 0.00000 -0.85617 v5,v5c,v5x -0.85617 0.00000 -0.85617 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645932 -3.3645932 -3.3645932 -0.8490272 0.3931567 :EIG00006: 0.3931567 0.3931567 0.4304497 0.4304497 0.4304497 :EIG00011: 0.4652625 0.4652625 0.6613122 1.7415450 1.9244739 :EIG00016: 1.9244739 1.9244739 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367327 -3.364593 2.00000000 :BAN00003: 3 -3.366238 -3.364593 2.00000000 :BAN00004: 4 -0.849027 -0.749391 2.00000000 :BAN00005: 5 0.017328 0.393157 2.00000000 :BAN00006: 6 0.153516 0.393157 2.00000000 :BAN00007: 7 0.200187 0.393157 2.00000000 :BAN00008: 8 0.350760 0.499896 2.00000000 :BAN00009: 9 0.430450 0.519296 2.00000000 :BAN00010: 10 0.430450 0.534774 1.81309627 :BAN00011: 11 0.465262 0.698491 0.17123653 :BAN00012: 12 0.465262 0.698491 0.01566720 :BAN00013: 13 0.661312 1.222789 0.00000000 :BAN00014: 14 1.247182 1.741545 0.00000000 :BAN00015: 15 1.304838 1.924474 0.00000000 :BAN00016: 16 1.544924 1.944079 0.00000000 :BAN00017: 17 1.726129 1.998231 0.00000000 Energy to separate low and high energystates: -0.03267 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02764 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60567 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.100218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7141 0.0269 0.0000 0.0000 0.0000 2.0415 3.6725 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1530 0.1751 0.2006 5.6873 0.5052 0.0237 0.2609 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9281 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3810 3.8046 0.2184 0.0194 0.4595 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.023788 :SUM : SUM OF EIGENVALUES = -17.365714259 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098537426 Ry :2S 001: 2S -59.139002931 Ry :2PP001: 2P* -50.874848955 Ry :2P 001: 2P -49.957244806 Ry :3S 001: 3S -5.849771560 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536363223 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597962 0.000000 15286.012816 15290.610779 :RTO002: 2 15.028340 0.000000 303.052618 318.080958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4473012 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0967720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02034 0.99940 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4151692 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1080855 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0092606 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004353 :DIS : CHARGE DISTANCE ( 0.0092606 for atom 1 spin 1) 0.0048479 :BIG check (qbig,qrms,qtot) 0.309D-02 0.464D-02 0.485D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25274 DISTAN 0.0022537 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0020816 :REDuction and DMIX in Broyd: 1.0904 0.2000 :INFO : Dynamic rescale 0.210D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 1.0607 Expected 0.0041 Next 0.0039 All 1.0574 :INFO : Bounds 0.719D-01 0.200D+00 0.258D+02 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 2.096 RED 1.061 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.719D-01 0.388D-02 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.197D-02 ANGLE= 165.4 DEGREES :DIRB : |BROYD|= 0.518D-03 |PRATT|= 0.690D-02 ANGLE= 129.1 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150739 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081585 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.556284 ------- FeO.scf0 -------- --------- :ITE477:477. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37744E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58779E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072862E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072862E-03 :DEN : DENSITY INTEGRALS = -1146.564271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86497 -2.86497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18560 -2.86497 -1.32063 v5,v5c,v5x -4.18560 -2.86497 -1.32063 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645724 -3.3645724 -3.3645724 -0.8490394 0.3931456 :EIG00006: 0.3931456 0.3931456 0.4304615 0.4304615 0.4304615 :EIG00011: 0.4652763 0.4652763 0.6613006 1.7415269 1.9244662 :EIG00016: 1.9244662 1.9244662 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367306 -3.364572 2.00000000 :BAN00003: 3 -3.366218 -3.364572 2.00000000 :BAN00004: 4 -0.849039 -0.749403 2.00000000 :BAN00005: 5 0.017317 0.393146 2.00000000 :BAN00006: 6 0.153505 0.393146 2.00000000 :BAN00007: 7 0.200180 0.393146 2.00000000 :BAN00008: 8 0.350767 0.499911 2.00000000 :BAN00009: 9 0.430462 0.519311 2.00000000 :BAN00010: 10 0.430462 0.534785 1.81309705 :BAN00011: 11 0.465276 0.698499 0.17123339 :BAN00012: 12 0.465276 0.698499 0.01566956 :BAN00013: 13 0.661301 1.222781 0.00000000 :BAN00014: 14 1.247174 1.741527 0.00000000 :BAN00015: 15 1.304828 1.924466 0.00000000 :BAN00016: 16 1.544914 1.944071 0.00000000 :BAN00017: 17 1.726119 1.998222 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02765 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60564 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.099873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7137 0.0269 0.0000 0.0000 0.0000 2.0414 3.6723 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1530 0.1751 0.2006 5.6869 0.5052 0.0237 0.2609 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9280 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3810 3.8046 0.2184 0.0194 0.4595 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.023428 :SUM : SUM OF EIGENVALUES = -17.365786832 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098505595 Ry :2S 001: 2S -59.138972440 Ry :2PP001: 2P* -50.874818246 Ry :2P 001: 2P -49.957214117 Ry :3S 001: 3S -5.849749394 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536357342 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597939 0.000000 15286.012545 15290.610484 :RTO002: 2 15.028281 0.000000 303.052598 318.080878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4473080 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0964266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762432 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01998 0.99941 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150739 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081585 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0095967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004749 :DIS : CHARGE DISTANCE ( 0.0095967 for atom 1 spin 1) 0.0050358 :BIG check (qbig,qrms,qtot) 0.320D-02 0.480D-02 0.504D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25244 DISTAN 0.0023370 :CHARG: CLM CHARGE TOTAL 2.64533 DISTAN 0.0021564 :REDuction and DMIX in Broyd: 1.0900 0.2000 :INFO : Dynamic rescale 0.214D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 1.0364 Expected 0.0039 Next 0.0037 All 1.0360 :INFO : Bounds 0.694D-01 0.200D+00 0.270D+02 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 2.135 RED 1.036 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.694D-01 0.371D-02 :DIRP : |BROYD|= 0.162D-04 |PRATT|= 0.201D-02 ANGLE= 163.2 DEGREES :DIRB : |BROYD|= 0.421D-04 |PRATT|= 0.691D-02 ANGLE= 124.8 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150668 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081644 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.556472 ------- FeO.scf0 -------- --------- :ITE478:478. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37744E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58778E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072866E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072866E-03 :DEN : DENSITY INTEGRALS = -1146.564299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86496 -2.86496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18559 -2.86496 -1.32063 v5,v5c,v5x -4.18559 -2.86496 -1.32063 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645709 -3.3645709 -3.3645709 -0.8490406 0.3931444 :EIG00006: 0.3931444 0.3931444 0.4304624 0.4304624 0.4304624 :EIG00011: 0.4652773 0.4652773 0.6612996 1.7415255 1.9244656 :EIG00016: 1.9244656 1.9244656 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367305 -3.364571 2.00000000 :BAN00003: 3 -3.366216 -3.364571 2.00000000 :BAN00004: 4 -0.849041 -0.749404 2.00000000 :BAN00005: 5 0.017316 0.393144 2.00000000 :BAN00006: 6 0.153504 0.393144 2.00000000 :BAN00007: 7 0.200179 0.393144 2.00000000 :BAN00008: 8 0.350768 0.499912 2.00000000 :BAN00009: 9 0.430462 0.519312 2.00000000 :BAN00010: 10 0.430462 0.534786 1.81309722 :BAN00011: 11 0.465277 0.698500 0.17123302 :BAN00012: 12 0.465277 0.698500 0.01566975 :BAN00013: 13 0.661300 1.222780 0.00000000 :BAN00014: 14 1.247173 1.741526 0.00000000 :BAN00015: 15 1.304827 1.924466 0.00000000 :BAN00016: 16 1.544913 1.944070 0.00000000 :BAN00017: 17 1.726118 1.998221 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02765 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60564 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.099805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7136 0.0269 0.0000 0.0000 0.0000 2.0413 3.6723 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1530 0.1751 0.2006 5.6869 0.5052 0.0237 0.2609 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9280 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3810 3.8046 0.2184 0.0194 0.4595 0.0033 0.4930 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.023353 :SUM : SUM OF EIGENVALUES = -17.365820673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098503408 Ry :2S 001: 2S -59.138970447 Ry :2PP001: 2P* -50.874816231 Ry :2P 001: 2P -49.957212104 Ry :3S 001: 3S -5.849747795 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536357623 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597931 0.000000 15286.012528 15290.610458 :RTO002: 2 15.028273 0.000000 303.052597 318.080869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4473050 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0963589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762389 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01990 0.99941 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081644 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004797 :DIS : CHARGE DISTANCE ( 0.0096558 for atom 1 spin 1) 0.0050677 :BIG check (qbig,qrms,qtot) 0.322D-02 0.483D-02 0.507D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25242 DISTAN 0.0023520 :CHARG: CLM CHARGE TOTAL 2.64533 DISTAN 0.0021694 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.219D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 1.0062 Expected 0.0037 Next 0.0028 All 1.0061 :INFO : Bounds 0.689D-01 0.200D+00 0.355D+02 0.689D-01 :DIRM : MEMORY 8/8 RESCALE 2.190 RED 1.006 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.689D-01 0.282D-02 :DIRP : |BROYD|= 0.803D-04 |PRATT|= 0.206D-02 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.692D-02 ANGLE= 90.8 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150703 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.556511 ------- FeO.scf0 -------- --------- :ITE479:479. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37744E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58779E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701863E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701863E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1072994E-03 :DEN : DENSITY INTEGRALS = -1146.564283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86497 -2.86497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18560 -2.86497 -1.32063 v5,v5c,v5x -4.18560 -2.86497 -1.32063 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645712 -3.3645712 -3.3645712 -0.8490410 0.3931438 :EIG00006: 0.3931438 0.3931438 0.4304621 0.4304621 0.4304621 :EIG00011: 0.4652772 0.4652772 0.6612993 1.7415253 1.9244655 :EIG00016: 1.9244655 1.9244655 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367305 -3.364571 2.00000000 :BAN00003: 3 -3.366216 -3.364571 2.00000000 :BAN00004: 4 -0.849041 -0.749404 2.00000000 :BAN00005: 5 0.017316 0.393144 2.00000000 :BAN00006: 6 0.153504 0.393144 2.00000000 :BAN00007: 7 0.200179 0.393144 2.00000000 :BAN00008: 8 0.350768 0.499912 2.00000000 :BAN00009: 9 0.430462 0.519312 2.00000000 :BAN00010: 10 0.430462 0.534786 1.81309795 :BAN00011: 11 0.465277 0.698499 0.17123232 :BAN00012: 12 0.465277 0.698499 0.01566973 :BAN00013: 13 0.661299 1.222780 0.00000000 :BAN00014: 14 1.247172 1.741525 0.00000000 :BAN00015: 15 1.304826 1.924466 0.00000000 :BAN00016: 16 1.544913 1.944070 0.00000000 :BAN00017: 17 1.726118 1.998221 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02765 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60563 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.099788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7136 0.0269 0.0000 0.0000 0.0000 2.0413 3.6723 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1530 0.1751 0.2003 5.6869 0.5052 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9280 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3810 3.8046 0.2185 0.0194 0.4595 0.0033 0.4931 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.023334 :SUM : SUM OF EIGENVALUES = -17.365837639 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098504969 Ry :2S 001: 2S -59.138969981 Ry :2PP001: 2P* -50.874816009 Ry :2P 001: 2P -49.957211862 Ry :3S 001: 3S -5.849748054 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536361548 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597924 0.000000 15286.012532 15290.610456 :RTO002: 2 15.028278 0.000000 303.052602 318.080880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4473024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0963413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01988 0.99942 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150703 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004780 :DIS : CHARGE DISTANCE ( 0.0096690 for atom 1 spin 1) 0.0050735 :BIG check (qbig,qrms,qtot) 0.322D-02 0.484D-02 0.507D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25250 DISTAN 0.0023536 :CHARG: CLM CHARGE TOTAL 2.64533 DISTAN 0.0021729 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.226D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 1.0012 Expected 0.0028 Next 0.0028 All 1.0015 :INFO : Bounds 0.688D-01 0.200D+00 0.353D+02 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 2.259 RED 1.001 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.688D-01 0.283D-02 :DIRP : |BROYD|= 0.501D-04 |PRATT|= 0.213D-02 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.694D-02 ANGLE= 79.0 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.556521 ------- FeO.scf0 -------- --------- :ITE480:480. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37744E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58779E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6701921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073045E-03 :DEN : DENSITY INTEGRALS = -1146.564253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86497 -2.86497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18561 -2.86497 -1.32063 v5,v5c,v5x -4.18561 -2.86497 -1.32063 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645731 -3.3645731 -3.3645731 -0.8490407 0.3931439 :EIG00006: 0.3931439 0.3931439 0.4304608 0.4304608 0.4304608 :EIG00011: 0.4652759 0.4652759 0.6612996 1.7415263 1.9244658 :EIG00016: 1.9244658 1.9244658 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367307 -3.364573 2.00000000 :BAN00003: 3 -3.366218 -3.364573 2.00000000 :BAN00004: 4 -0.849041 -0.749404 2.00000000 :BAN00005: 5 0.017316 0.393144 2.00000000 :BAN00006: 6 0.153504 0.393144 2.00000000 :BAN00007: 7 0.200179 0.393144 2.00000000 :BAN00008: 8 0.350767 0.499910 2.00000000 :BAN00009: 9 0.430461 0.519310 2.00000000 :BAN00010: 10 0.430461 0.534785 1.81309891 :BAN00011: 11 0.465276 0.698498 0.17123158 :BAN00012: 12 0.465276 0.698498 0.01566951 :BAN00013: 13 0.661300 1.222780 0.00000000 :BAN00014: 14 1.247172 1.741526 0.00000000 :BAN00015: 15 1.304826 1.924466 0.00000000 :BAN00016: 16 1.544913 1.944071 0.00000000 :BAN00017: 17 1.726118 1.998221 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02765 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60563 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.099796 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7136 0.0269 0.0000 0.0000 0.0000 2.0413 3.6723 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1530 0.1751 0.2003 5.6869 0.5052 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9281 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3810 3.8046 0.2185 0.0194 0.4595 0.0033 0.4931 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.023341 :SUM : SUM OF EIGENVALUES = -17.365851796 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098504202 Ry :2S 001: 2S -59.138970558 Ry :2PP001: 2P* -50.874816420 Ry :2P 001: 2P -49.957212289 Ry :3S 001: 3S -5.849749985 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536364706 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597921 0.000000 15286.012505 15290.610427 :RTO002: 2 15.028286 0.000000 303.052606 318.080891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4472996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0963496 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01989 0.99942 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004737 :DIS : CHARGE DISTANCE ( 0.0096570 for atom 1 spin 1) 0.0050653 :BIG check (qbig,qrms,qtot) 0.322D-02 0.483D-02 0.507D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25255 DISTAN 0.0023502 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0021708 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.232D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 0.9988 Expected 0.0028 Next 0.0023 All 0.9990 :INFO : Bounds 0.689D-01 0.200D+00 0.444D+02 0.689D-01 :DIRM : MEMORY 8/8 RESCALE 2.317 RED 0.999 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.689D-01 0.225D-02 :DIRP : |BROYD|= 0.732D-04 |PRATT|= 0.218D-02 ANGLE= 47.3 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.696D-02 ANGLE= 77.4 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150768 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081503 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767729 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.556517 ------- FeO.scf0 -------- --------- :ITE481:481. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37744E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58779E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702541E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702541E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073142E-03 :DEN : DENSITY INTEGRALS = -1146.564119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86498 -2.86498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18561 -2.86498 -1.32064 v5,v5c,v5x -4.18561 -2.86498 -1.32064 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645758 -3.3645758 -3.3645758 -0.8490388 0.3931460 :EIG00006: 0.3931460 0.3931460 0.4304593 0.4304593 0.4304593 :EIG00011: 0.4652742 0.4652742 0.6613007 1.7415267 1.9244656 :EIG00016: 1.9244656 1.9244656 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367309 -3.364576 2.00000000 :BAN00003: 3 -3.366221 -3.364576 2.00000000 :BAN00004: 4 -0.849039 -0.749402 2.00000000 :BAN00005: 5 0.017318 0.393146 2.00000000 :BAN00006: 6 0.153506 0.393146 2.00000000 :BAN00007: 7 0.200180 0.393146 2.00000000 :BAN00008: 8 0.350766 0.499909 2.00000000 :BAN00009: 9 0.430459 0.519309 2.00000000 :BAN00010: 10 0.430459 0.534783 1.81309845 :BAN00011: 11 0.465274 0.698498 0.17123236 :BAN00012: 12 0.465274 0.698498 0.01566920 :BAN00013: 13 0.661301 1.222781 0.00000000 :BAN00014: 14 1.247174 1.741527 0.00000000 :BAN00015: 15 1.304827 1.924466 0.00000000 :BAN00016: 16 1.544914 1.944071 0.00000000 :BAN00017: 17 1.726119 1.998221 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02765 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60563 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.099819 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7137 0.0269 0.0000 0.0000 0.0000 2.0414 3.6723 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1530 0.1751 0.2003 5.6869 0.5052 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9281 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3810 3.8046 0.2185 0.0194 0.4595 0.0033 0.4931 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.023361 :SUM : SUM OF EIGENVALUES = -17.365853527 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098522146 Ry :2S 001: 2S -59.138981177 Ry :2PP001: 2P* -50.874828017 Ry :2P 001: 2P -49.957223800 Ry :3S 001: 3S -5.849752814 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536360059 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597931 0.000000 15286.012706 15290.610636 :RTO002: 2 15.028276 0.000000 303.052605 318.080881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4473014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0963721 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01991 0.99941 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150768 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081503 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767729 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004804 :DIS : CHARGE DISTANCE ( 0.0096378 for atom 1 spin 1) 0.0050591 :BIG check (qbig,qrms,qtot) 0.321D-02 0.482D-02 0.506D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25263 DISTAN 0.0023430 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0021655 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.235D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.9973 Expected 0.0023 Next 0.0030 All 0.9975 :INFO : Bounds 0.691D-01 0.200D+00 0.330D+02 0.691D-01 :DIRM : MEMORY 8/8 RESCALE 2.349 RED 0.997 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.691D-01 0.303D-02 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.221D-02 ANGLE= 146.9 DEGREES :DIRB : |BROYD|= 0.249D-03 |PRATT|= 0.697D-02 ANGLE= 110.5 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4150518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.556508 ------- FeO.scf0 -------- --------- :ITE482:482. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37744E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58778E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073048E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1073048E-03 :DEN : DENSITY INTEGRALS = -1146.564246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86495 -2.86495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18558 -2.86495 -1.32063 v5,v5c,v5x -4.18558 -2.86495 -1.32063 :VZERY:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 :VZERX:v0,v0c,v0x -0.85616 0.00000 -0.85616 v5,v5c,v5x -0.85616 0.00000 -0.85616 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645700 -3.3645700 -3.3645700 -0.8490418 0.3931434 :EIG00006: 0.3931434 0.3931434 0.4304629 0.4304629 0.4304629 :EIG00011: 0.4652778 0.4652778 0.6612981 1.7415224 1.9244639 :EIG00016: 1.9244639 1.9244639 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367304 -3.364570 2.00000000 :BAN00003: 3 -3.366215 -3.364570 2.00000000 :BAN00004: 4 -0.849042 -0.749405 2.00000000 :BAN00005: 5 0.017315 0.393143 2.00000000 :BAN00006: 6 0.153503 0.393143 2.00000000 :BAN00007: 7 0.200178 0.393143 2.00000000 :BAN00008: 8 0.350768 0.499913 2.00000000 :BAN00009: 9 0.430463 0.519313 2.00000000 :BAN00010: 10 0.430463 0.534787 1.81309574 :BAN00011: 11 0.465278 0.698500 0.17123423 :BAN00012: 12 0.465278 0.698500 0.01567003 :BAN00013: 13 0.661298 1.222779 0.00000000 :BAN00014: 14 1.247172 1.741522 0.00000000 :BAN00015: 15 1.304825 1.924464 0.00000000 :BAN00016: 16 1.544912 1.944069 0.00000000 :BAN00017: 17 1.726116 1.998219 0.00000000 Energy to separate low and high energystates: -0.03268 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02765 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60563 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.099774 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7136 0.0269 0.0000 0.0000 0.0000 2.0413 3.6723 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: 0.0205 -0.7948 5.9896 -3.3557 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1530 0.1751 0.2003 5.6868 0.5052 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9280 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3810 3.8046 0.2185 0.0194 0.4595 0.0033 0.4931 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.023320 :SUM : SUM OF EIGENVALUES = -17.365837706 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098515733 Ry :2S 001: 2S -59.138973469 Ry :2PP001: 2P* -50.874820428 Ry :2P 001: 2P -49.957216201 Ry :3S 001: 3S -5.849746664 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536357688 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.597930 0.000000 15286.012669 15290.610599 :RTO002: 2 15.028262 0.000000 303.052601 318.080863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4473071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0963277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01987 0.99942 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4150518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4767788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004890 :DIS : CHARGE DISTANCE ( 0.0096889 for atom 1 spin 1) 0.0050890 :BIG check (qbig,qrms,qtot) 0.323D-02 0.485D-02 0.509D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25248 DISTAN 0.0023579 :CHARG: CLM CHARGE TOTAL 2.64533 DISTAN 0.0021764 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.237D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 1.0057 Expected 0.0030 Next 0.0049 All 1.0052 :INFO : Bounds 0.687D-01 0.200D+00 0.205D+02 0.687D-01 :DIRM : MEMORY 8/8 RESCALE 2.373 RED 1.006 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.687D-01 0.488D-02 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.224D-02 ANGLE= 145.6 DEGREES :DIRB : |BROYD|= 0.333D-02 |PRATT|= 0.698D-02 ANGLE= 98.4 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4148224 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1083045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4768731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.556528 ------- FeO.scf0 -------- --------- :ITE483:483. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37739E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58771E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702987E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6702987E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071904E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1071904E-03 :DEN : DENSITY INTEGRALS = -1146.564134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86467 -2.86467 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18519 -2.86467 -1.32051 v5,v5c,v5x -4.18519 -2.86467 -1.32051 :VZERY:v0,v0c,v0x -0.85613 0.00000 -0.85613 v5,v5c,v5x -0.85613 0.00000 -0.85613 :VZERX:v0,v0c,v0x -0.85613 0.00000 -0.85613 v5,v5c,v5x -0.85613 0.00000 -0.85613 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3645609 -3.3645609 -3.3645609 -0.8490740 0.3931150 :EIG00006: 0.3931150 0.3931150 0.4304618 0.4304618 0.4304618 :EIG00011: 0.4652712 0.4652712 0.6612627 1.7414734 1.9244300 :EIG00016: 1.9244300 1.9244300 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367295 -3.364561 2.00000000 :BAN00003: 3 -3.366206 -3.364561 2.00000000 :BAN00004: 4 -0.849074 -0.749435 2.00000000 :BAN00005: 5 0.017281 0.393115 2.00000000 :BAN00006: 6 0.153471 0.393115 2.00000000 :BAN00007: 7 0.200151 0.393115 2.00000000 :BAN00008: 8 0.350759 0.499916 2.00000000 :BAN00009: 9 0.430462 0.519318 2.00000000 :BAN00010: 10 0.430462 0.534787 1.81304656 :BAN00011: 11 0.465271 0.698491 0.17127703 :BAN00012: 12 0.465271 0.698491 0.01567641 :BAN00013: 13 0.661263 1.222748 0.00000000 :BAN00014: 14 1.247141 1.741473 0.00000000 :BAN00015: 15 1.304793 1.924430 0.00000000 :BAN00016: 16 1.544875 1.944032 0.00000000 :BAN00017: 17 1.726081 1.998184 0.00000000 Energy to separate low and high energystates: -0.03272 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02765 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60561 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.099585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7134 0.0269 0.0000 0.0000 0.0000 2.0413 3.6721 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: 0.0205 -0.7949 5.9896 -3.3556 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1530 0.1751 0.2003 5.6866 0.5052 0.0237 0.2613 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8063 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9315 0.0004 -2.9280 0.0002 -3.1525 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3810 3.8046 0.2184 0.0194 0.4595 0.0033 0.4931 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.023146 :SUM : SUM OF EIGENVALUES = -17.366126201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098523793 Ry :2S 001: 2S -59.138964522 Ry :2PP001: 2P* -50.874813690 Ry :2P 001: 2P -49.957209272 Ry :3S 001: 3S -5.849735474 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536343237 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598010 0.000000 15286.012848 15290.610858 :RTO002: 2 15.028112 0.000000 303.052581 318.080692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4473618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0961384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.01970 0.99942 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4148224 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1083045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4768731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0099422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006007 :DIS : CHARGE DISTANCE ( 0.0099422 for atom 1 spin 1) 0.0052715 :BIG check (qbig,qrms,qtot) 0.331D-02 0.498D-02 0.527D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25112 DISTAN 0.0024635 :CHARG: CLM CHARGE TOTAL 2.64534 DISTAN 0.0022256 :REDuction and DMIX in Broyd: 1.0895 0.2000 :INFO : Dynamic rescale 0.265D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 1.0338 Expected 0.0049 Next 0.0213 All 1.0254 :INFO : Bounds 0.670D-01 0.200D+00 0.469D+01 0.670D-01 :DIRM : MEMORY 8/8 RESCALE 2.648 RED 1.034 PRED 0.005 NEXT 0.021 :INFO : DMIXM and Projections 0.670D-01 0.213D-01 :DIRP : |BROYD|= 0.204D-02 |PRATT|= 0.254D-02 ANGLE= 118.7 DEGREES :DIRB : |BROYD|= 0.784D-02 |PRATT|= 0.706D-02 ANGLE= 80.3 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4148906 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081483 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4769611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.556610 ------- FeO.scf0 -------- --------- :ITE484:484. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37736E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58770E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6705533E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6705533E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1067996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1067996E-03 :DEN : DENSITY INTEGRALS = -1146.558896 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86469 -2.86469 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18504 -2.86469 -1.32035 v5,v5c,v5x -4.18504 -2.86469 -1.32035 :VZERY:v0,v0c,v0x -0.85612 0.00000 -0.85612 v5,v5c,v5x -0.85612 0.00000 -0.85612 :VZERX:v0,v0c,v0x -0.85612 0.00000 -0.85612 v5,v5c,v5x -0.85612 0.00000 -0.85612 ------- FeO.scf1 -------- 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)= -3.3850 E(BOTTOM)= -3.490 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6800 E(BOTTOM)= -1.780 E(TOP)= 0.420 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3647460 -3.3647460 -3.3647460 -0.8490859 0.3931059 :EIG00006: 0.3931059 0.3931059 0.4303239 0.4303239 0.4303239 :EIG00011: 0.4651029 0.4651029 0.6612326 1.7414603 1.9243689 :EIG00016: 1.9243689 1.9243689 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.367479 -3.364746 2.00000000 :BAN00003: 3 -3.366391 -3.364746 2.00000000 :BAN00004: 4 -0.849086 -0.749444 2.00000000 :BAN00005: 5 0.017249 0.393106 2.00000000 :BAN00006: 6 0.153443 0.393106 2.00000000 :BAN00007: 7 0.200106 0.393106 2.00000000 :BAN00008: 8 0.350640 0.499765 2.00000000 :BAN00009: 9 0.430324 0.519168 2.00000000 :BAN00010: 10 0.430324 0.534655 1.81291793 :BAN00011: 11 0.465103 0.698370 0.17140988 :BAN00012: 12 0.465103 0.698370 0.01567218 :BAN00013: 13 0.661233 1.222700 0.00000000 :BAN00014: 14 1.247101 1.741460 0.00000000 :BAN00015: 15 1.304764 1.924369 0.00000000 :BAN00016: 16 1.544830 1.943968 0.00000000 :BAN00017: 17 1.726039 1.998134 0.00000000 Energy to separate low and high energystates: -0.03275 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02752 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60557 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.100589 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1883 6.1648 5.7144 0.0269 0.0000 0.0000 0.0000 2.0417 3.6727 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: 0.0205 -0.7949 5.9897 -3.3558 0.0268 -0.7592 0.0032 -0.7678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1678 0.1529 0.1751 0.2005 5.6876 0.5051 0.0237 0.2608 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476128 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8063 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7696 0.0017 -1.9314 0.0004 -2.9281 0.0002 -3.1527 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8045 0.2183 0.0194 0.4594 0.0033 0.4929 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.024076 :SUM : SUM OF EIGENVALUES = -17.367804885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.098784657 Ry :2S 001: 2S -59.139233304 Ry :2PP001: 2P* -50.875083284 Ry :2P 001: 2P -49.957478775 Ry :3S 001: 3S -5.849927703 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536352241 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598336 0.000000 15286.015020 15290.613356 :RTO002: 2 15.027995 0.000000 303.052618 318.080612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4473551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.0971427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761280 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02063 0.99939 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4148906 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1081483 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4769611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0089317 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007123 :DIS : CHARGE DISTANCE ( 0.0089317 for atom 1 spin 1) 0.0048220 :BIG check (qbig,qrms,qtot) 0.298D-02 0.448D-02 0.482D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.24987 DISTAN 0.0023502 :CHARG: CLM CHARGE TOTAL 2.64537 DISTAN 0.0019843 :REDuction and DMIX in Broyd: 1.0904 0.2000 :INFO : Dynamic rescale 0.263D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 0.9233 Expected 0.0213 Next 0.0628 All 0.8998 :INFO : Bounds 0.745D-01 0.200D+00 0.159D+01 0.745D-01 :DIRM : MEMORY 8/8 RESCALE 2.633 RED 0.923 PRED 0.021 NEXT 0.063 :INFO : DMIXM and Projections 0.745D-01 0.628D-01 :DIRP : |BROYD|= 0.763D-02 |PRATT|= 0.268D-02 ANGLE= 12.7 DEGREES :DIRB : |BROYD|= 0.160D-01 |PRATT|= 0.706D-02 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4176474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.556130 ------- FeO.scf0 -------- --------- :ITE485:485. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37777E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58838E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6721239E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6721239E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1063447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1063447E-03 :DEN : DENSITY INTEGRALS = -1146.543198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86782 -2.86782 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18864 -2.86782 -1.32082 v5,v5c,v5x -4.18864 -2.86782 -1.32082 :VZERY:v0,v0c,v0x -0.85640 0.00000 -0.85640 v5,v5c,v5x -0.85640 0.00000 -0.85640 :VZERX:v0,v0c,v0x -0.85640 0.00000 -0.85640 v5,v5c,v5x -0.85640 0.00000 -0.85640 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3654595 -3.3654595 -3.3654595 -0.8487339 0.3934321 :EIG00006: 0.3934321 0.3934321 0.4298862 0.4298862 0.4298862 :EIG00011: 0.4646038 0.4646038 0.6615453 1.7419715 1.9245496 :EIG00016: 1.9245496 1.9245496 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368190 -3.365460 2.00000000 :BAN00003: 3 -3.367103 -3.365460 2.00000000 :BAN00004: 4 -0.848734 -0.749108 2.00000000 :BAN00005: 5 0.017534 0.393432 2.00000000 :BAN00006: 6 0.153735 0.393432 2.00000000 :BAN00007: 7 0.200285 0.393432 2.00000000 :BAN00008: 8 0.350346 0.499233 2.00000000 :BAN00009: 9 0.429886 0.518632 2.00000000 :BAN00010: 10 0.429886 0.534224 1.81291455 :BAN00011: 11 0.464604 0.698076 0.17150309 :BAN00012: 12 0.464604 0.698076 0.01559357 :BAN00013: 13 0.661545 1.222905 0.00000000 :BAN00014: 14 1.247331 1.741972 0.00000000 :BAN00015: 15 1.305055 1.924550 0.00000000 :BAN00016: 16 1.545089 1.944159 0.00000000 :BAN00017: 17 1.726305 1.998371 0.00000000 Energy to separate low and high energystates: -0.03247 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02707 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60571 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.106166 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7199 0.0269 0.0000 0.0000 0.0000 2.0439 3.6760 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: 0.0205 -0.7945 5.9897 -3.3565 0.0268 -0.7589 0.0032 -0.7675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1531 0.1751 0.2007 5.6931 0.5047 0.0237 0.2609 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476226 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8064 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7693 0.0017 -1.9310 0.0004 -2.9284 0.0002 -3.1531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8046 0.2185 0.0194 0.4591 0.0033 0.4925 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.029206 :SUM : SUM OF EIGENVALUES = -17.369843973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.099604048 Ry :2S 001: 2S -59.140215429 Ry :2PP001: 2P* -50.876048576 Ry :2P 001: 2P -49.958445436 Ry :3S 001: 3S -5.850688475 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536437999 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.598860 0.000000 15286.021006 15290.619867 :RTO002: 2 15.028970 0.000000 303.052983 318.081953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4468098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1027215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02576 0.99924 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4176474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4762799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001498 :DIS : CHARGE DISTANCE ( 0.0026813 for atom 1 spin 1) 0.0014155 :BIG check (qbig,qrms,qtot) 0.894D-03 0.134D-02 0.142D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.25814 DISTAN 0.0008756 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0006035 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.259D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.3401 Expected 0.0628 Next 0.2356 All 0.3146 :INFO : Bounds 0.149D+00 0.200D+00 0.424D+00 0.149D+00 :DIRM : MEMORY 8/8 RESCALE 2.585 RED 0.340 PRED 0.063 NEXT 0.236 :INFO : DMIXM and Projections 0.149D+00 0.236D+00 :DIRP : |BROYD|= 0.358D-02 |PRATT|= 0.196D-02 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.676D-02 |PRATT|= 0.443D-02 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.149 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4187816 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1051789 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4760395 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553564 ------- FeO.scf0 -------- --------- :ITE486:486. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37794E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58867E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6730773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6730773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1061998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1061998E-03 :DEN : DENSITY INTEGRALS = -1146.536353 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86917 -2.86917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.19021 -2.86917 -1.32104 v5,v5c,v5x -4.19021 -2.86917 -1.32104 :VZERY:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 :VZERX:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 ------- FeO.scf1 -------- 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)= -3.3900 E(BOTTOM)= -3.495 E(TOP)= -3.285 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3657724 -3.3657724 -3.3657724 -0.8485519 0.3936092 :EIG00006: 0.3936092 0.3936092 0.4296947 0.4296947 0.4296947 :EIG00011: 0.4643839 0.4643839 0.6616939 1.7421910 1.9246287 :EIG00016: 1.9246287 1.9246287 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368502 -3.365772 2.00000000 :BAN00003: 3 -3.367415 -3.365772 2.00000000 :BAN00004: 4 -0.848552 -0.748928 2.00000000 :BAN00005: 5 0.017673 0.393609 2.00000000 :BAN00006: 6 0.153881 0.393609 2.00000000 :BAN00007: 7 0.200384 0.393609 2.00000000 :BAN00008: 8 0.350216 0.499001 2.00000000 :BAN00009: 9 0.429695 0.518399 2.00000000 :BAN00010: 10 0.429695 0.534040 1.81288422 :BAN00011: 11 0.464384 0.697963 0.17155848 :BAN00012: 12 0.464384 0.697963 0.01555730 :BAN00013: 13 0.661694 1.223009 0.00000000 :BAN00014: 14 1.247447 1.742191 0.00000000 :BAN00015: 15 1.305197 1.924629 0.00000000 :BAN00016: 16 1.545208 1.944243 0.00000000 :BAN00017: 17 1.726430 1.998478 0.00000000 Energy to separate low and high energystates: -0.03233 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02689 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60583 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7227 0.0269 0.0000 0.0000 0.0000 2.0450 3.6777 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: 0.0205 -0.7943 5.9897 -3.3568 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1532 0.1751 0.2005 5.6959 0.5046 0.0237 0.2614 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8063 0.0198 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9285 0.0002 -3.1534 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8046 0.2187 0.0194 0.4590 0.0033 0.4924 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.031856 :SUM : SUM OF EIGENVALUES = -17.370313918 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.100029072 Ry :2S 001: 2S -59.140674057 Ry :2PP001: 2P* -50.876504631 Ry :2P 001: 2P -49.958901671 Ry :3S 001: 3S -5.851022988 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536370939 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599370 0.000000 15286.024349 15290.623719 :RTO002: 2 15.029200 0.000000 303.053074 318.082274 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4466590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1055546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761944 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02841 0.99917 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4187816 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1051789 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4760395 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002152 :DIS : CHARGE DISTANCE ( 0.0007323 for atom 1 spin 1) 0.0004738 :BIG check (qbig,qrms,qtot) 0.244D-03 0.382D-03 0.474D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26227 DISTAN 0.0001844 :CHARG: CLM CHARGE TOTAL 2.64531 DISTAN 0.0001567 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.257D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.2364 Expected 0.2356 Next 0.9262 All 0.2509 :INFO : Bounds 0.298D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 2.574 RED 0.236 PRED 0.236 NEXT 0.926 :INFO : DMIXM and Projections 0.108D+00 0.926D+00 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.298D-03 ANGLE= 61.4 DEGREES :DIRB : |BROYD|= 0.602D-03 |PRATT|= 0.805D-03 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4187034 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1052348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4760618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552228 ------- FeO.scf0 -------- --------- :ITE487:487. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37793E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58866E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731629E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6731629E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1062282E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1062282E-03 :DEN : DENSITY INTEGRALS = -1146.536579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86910 -2.86910 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.19013 -2.86910 -1.32103 v5,v5c,v5x -4.19013 -2.86910 -1.32103 :VZERY:v0,v0c,v0x -0.85651 0.00000 -0.85651 v5,v5c,v5x -0.85651 0.00000 -0.85651 :VZERX:v0,v0c,v0x -0.85651 0.00000 -0.85651 v5,v5c,v5x -0.85651 0.00000 -0.85651 ------- FeO.scf1 -------- 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)= -3.3900 E(BOTTOM)= -3.495 E(TOP)= -3.285 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3657556 -3.3657556 -3.3657556 -0.8485564 0.3936060 :EIG00006: 0.3936060 0.3936060 0.4297060 0.4297060 0.4297060 :EIG00011: 0.4643964 0.4643964 0.6616892 1.7421793 1.9246249 :EIG00016: 1.9246249 1.9246249 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368485 -3.365756 2.00000000 :BAN00003: 3 -3.367398 -3.365756 2.00000000 :BAN00004: 4 -0.848556 -0.748932 2.00000000 :BAN00005: 5 0.017669 0.393606 2.00000000 :BAN00006: 6 0.153877 0.393606 2.00000000 :BAN00007: 7 0.200383 0.393606 2.00000000 :BAN00008: 8 0.350224 0.499014 2.00000000 :BAN00009: 9 0.429706 0.518412 2.00000000 :BAN00010: 10 0.429706 0.534052 1.81288310 :BAN00011: 11 0.464396 0.697972 0.17155796 :BAN00012: 12 0.464396 0.697972 0.01555894 :BAN00013: 13 0.661689 1.223007 0.00000000 :BAN00014: 14 1.247445 1.742179 0.00000000 :BAN00015: 15 1.305193 1.924625 0.00000000 :BAN00016: 16 1.545204 1.944241 0.00000000 :BAN00017: 17 1.726426 1.998474 0.00000000 Energy to separate low and high energystates: -0.03233 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02690 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60585 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.109075 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7228 0.0269 0.0000 0.0000 0.0000 2.0450 3.6778 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: 0.0205 -0.7943 5.9897 -3.3568 0.0268 -0.7587 0.0032 -0.7673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1532 0.1751 0.2005 5.6960 0.5046 0.0237 0.2614 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8063 0.0198 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9308 0.0004 -2.9285 0.0002 -3.1533 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8046 0.2187 0.0194 0.4590 0.0033 0.4924 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.031970 :SUM : SUM OF EIGENVALUES = -17.370104962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.100042876 Ry :2S 001: 2S -59.140666975 Ry :2PP001: 2P* -50.876500203 Ry :2P 001: 2P -49.958897012 Ry :3S 001: 3S -5.851005214 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536354895 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599393 0.000000 15286.024597 15290.623989 :RTO002: 2 15.029174 0.000000 303.053056 318.082230 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4466922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1056315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761990 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02852 0.99916 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4187034 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1052348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4760618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007073 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001946 :DIS : CHARGE DISTANCE ( 0.0007073 for atom 1 spin 1) 0.0004509 :BIG check (qbig,qrms,qtot) 0.236D-03 0.367D-03 0.451D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26224 DISTAN 0.0001675 :CHARG: CLM CHARGE TOTAL 2.64531 DISTAN 0.0001495 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.257D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.9315 Expected 0.9262 Next 0.1725 All 0.9479 :INFO : Bounds 0.114D+00 0.200D+00 0.580D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 2.569 RED 0.931 PRED 0.926 NEXT 0.172 :INFO : DMIXM and Projections 0.114D+00 0.172D+00 :DIRP : |BROYD|= 0.216D-02 |PRATT|= 0.285D-03 ANGLE= 65.2 DEGREES :DIRB : |BROYD|= 0.809D-02 |PRATT|= 0.805D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4176004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060587 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4763408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552164 ------- FeO.scf0 -------- --------- :ITE488:488. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37780E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58842E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6740874E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6740874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066498E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066498E-03 :DEN : DENSITY INTEGRALS = -1146.541133 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86805 -2.86805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.18902 -2.86805 -1.32096 v5,v5c,v5x -4.18902 -2.86805 -1.32096 :VZERY:v0,v0c,v0x -0.85642 0.00000 -0.85642 v5,v5c,v5x -0.85642 0.00000 -0.85642 :VZERX:v0,v0c,v0x -0.85642 0.00000 -0.85642 v5,v5c,v5x -0.85642 0.00000 -0.85642 ------- FeO.scf1 -------- 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)= -3.3875 E(BOTTOM)= -3.495 E(TOP)= -3.280 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3654764 -3.3654764 -3.3654764 -0.8486405 0.3935366 :EIG00006: 0.3935366 0.3935366 0.4298949 0.4298949 0.4298949 :EIG00011: 0.4646080 0.4646080 0.6616148 1.7420106 1.9245787 :EIG00016: 1.9245787 1.9245787 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368207 -3.365476 2.00000000 :BAN00003: 3 -3.367120 -3.365476 2.00000000 :BAN00004: 4 -0.848641 -0.749007 2.00000000 :BAN00005: 5 0.017603 0.393537 2.00000000 :BAN00006: 6 0.153810 0.393537 2.00000000 :BAN00007: 7 0.200360 0.393537 2.00000000 :BAN00008: 8 0.350361 0.499236 2.00000000 :BAN00009: 9 0.429895 0.518636 2.00000000 :BAN00010: 10 0.429895 0.534240 1.81289188 :BAN00011: 11 0.464608 0.698116 0.17152269 :BAN00012: 12 0.464608 0.698116 0.01558544 :BAN00013: 13 0.661615 1.222979 0.00000000 :BAN00014: 14 1.247403 1.742011 0.00000000 :BAN00015: 15 1.305123 1.924579 0.00000000 :BAN00016: 16 1.545147 1.944206 0.00000000 :BAN00017: 17 1.726367 1.998415 0.00000000 Energy to separate low and high energystates: -0.03240 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02709 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60583 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.107101 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7208 0.0269 0.0000 0.0000 0.0000 2.0442 3.6766 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: 0.0205 -0.7944 5.9897 -3.3566 0.0268 -0.7588 0.0032 -0.7674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1532 0.1751 0.2005 5.6940 0.5047 0.0237 0.2614 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476097 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8062 0.0199 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7692 0.0017 -1.9308 0.0004 -2.9283 0.0002 -3.1531 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8045 0.2186 0.0194 0.4591 0.0033 0.4926 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.030133 :SUM : SUM OF EIGENVALUES = -17.368698780 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.100098558 Ry :2S 001: 2S -59.140467325 Ry :2PP001: 2P* -50.876332434 Ry :2P 001: 2P -49.958726480 Ry :3S 001: 3S -5.850708998 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536193057 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599237 0.000000 15286.026660 15290.625897 :RTO002: 2 15.028607 0.000000 303.052849 318.081456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4469311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1036568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4760965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02668 0.99922 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4176004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1060587 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4763408 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002109 :DIS : CHARGE DISTANCE ( 0.0019578 for atom 1 spin 1) 0.0010844 :BIG check (qbig,qrms,qtot) 0.653D-03 0.985D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26152 DISTAN 0.0005302 :CHARG: CLM CHARGE TOTAL 2.64532 DISTAN 0.0004158 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.255D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 2.9794 Expected 0.1725 Next 0.0732 All 2.8315 :INFO : Bounds 0.570D-01 0.200D+00 0.137D+01 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 2.546 RED 2.979 PRED 0.172 NEXT 0.073 :INFO : DMIXM and Projections 0.570D-01 0.732D-01 :DIRP : |BROYD|= 0.221D-02 |PRATT|= 0.447D-03 ANGLE= 9.2 DEGREES :DIRB : |BROYD|= 0.450D-02 |PRATT|= 0.114D-02 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4183580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1054758 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.553090 ------- FeO.scf0 -------- --------- :ITE489:489. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37791E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58861E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6745004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6745004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1065536E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1065536E-03 :DEN : DENSITY INTEGRALS = -1146.537341 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86893 -2.86893 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.19004 -2.86893 -1.32111 v5,v5c,v5x -4.19004 -2.86893 -1.32111 :VZERY:v0,v0c,v0x -0.85650 0.00000 -0.85650 v5,v5c,v5x -0.85650 0.00000 -0.85650 :VZERX:v0,v0c,v0x -0.85650 0.00000 -0.85650 v5,v5c,v5x -0.85650 0.00000 -0.85650 ------- FeO.scf1 -------- 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)= -3.3900 E(BOTTOM)= -3.495 E(TOP)= -3.285 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3656646 -3.3656646 -3.3656646 -0.8485285 0.3936438 :EIG00006: 0.3936438 0.3936438 0.4297799 0.4297799 0.4297799 :EIG00011: 0.4644768 0.4644768 0.6617092 1.7421544 1.9246346 :EIG00016: 1.9246346 1.9246346 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368395 -3.365665 2.00000000 :BAN00003: 3 -3.367308 -3.365665 2.00000000 :BAN00004: 4 -0.848529 -0.748898 2.00000000 :BAN00005: 5 0.017692 0.393644 2.00000000 :BAN00006: 6 0.153902 0.393644 2.00000000 :BAN00007: 7 0.200422 0.393644 2.00000000 :BAN00008: 8 0.350285 0.499096 2.00000000 :BAN00009: 9 0.429780 0.518495 2.00000000 :BAN00010: 10 0.429780 0.534129 1.81288897 :BAN00011: 11 0.464477 0.698047 0.17154817 :BAN00012: 12 0.464477 0.698047 0.01556286 :BAN00013: 13 0.661709 1.223044 0.00000000 :BAN00014: 14 1.247476 1.742154 0.00000000 :BAN00015: 15 1.305214 1.924635 0.00000000 :BAN00016: 16 1.545224 1.944264 0.00000000 :BAN00017: 17 1.726448 1.998487 0.00000000 Energy to separate low and high energystates: -0.03231 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02698 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60588 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7223 0.0269 0.0000 0.0000 0.0000 2.0448 3.6775 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: 0.0205 -0.7943 5.9897 -3.3567 0.0268 -0.7587 0.0032 -0.7672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2006 5.6955 0.5046 0.0237 0.2614 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476085 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8062 0.0198 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7691 0.0017 -1.9307 0.0004 -2.9284 0.0002 -3.1532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8045 0.2187 0.0194 0.4591 0.0033 0.4925 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.031534 :SUM : SUM OF EIGENVALUES = -17.369065880 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.100296207 Ry :2S 001: 2S -59.140715898 Ry :2PP001: 2P* -50.876575321 Ry :2P 001: 2P -49.958969840 Ry :3S 001: 3S -5.850911063 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536176213 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599485 0.000000 15286.027982 15290.627468 :RTO002: 2 15.028796 0.000000 303.052925 318.081721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4468066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1051947 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4760848 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02809 0.99917 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4183580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1054758 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000695 :DIS : CHARGE DISTANCE ( 0.0002558 for atom 1 spin 1) 0.0001627 :BIG check (qbig,qrms,qtot) 0.853D-04 0.133D-03 0.163D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26406 DISTAN 0.0001139 :CHARG: CLM CHARGE TOTAL 2.64531 DISTAN 0.0000609 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.246D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.1839 Expected 0.0732 Next 0.3609 All 0.1582 :INFO : Bounds 0.114D+00 0.200D+00 0.277D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 2.457 RED 0.184 PRED 0.073 NEXT 0.361 :INFO : DMIXM and Projections 0.114D+00 0.361D+00 :DIRP : |BROYD|= 0.755D-03 |PRATT|= 0.185D-03 ANGLE= 3.3 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.358D-03 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4184836 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1053848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552387 ------- FeO.scf0 -------- --------- :ITE490:490. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37794E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58865E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6749783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6749783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1065757E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1065757E-03 :DEN : DENSITY INTEGRALS = -1146.536368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86912 -2.86912 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.19027 -2.86912 -1.32115 v5,v5c,v5x -4.19027 -2.86912 -1.32115 :VZERY:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 :VZERX:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 ------- FeO.scf1 -------- 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)= -3.3900 E(BOTTOM)= -3.495 E(TOP)= -3.285 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3656922 -3.3656922 -3.3656922 -0.8485070 0.3936638 :EIG00006: 0.3936638 0.3936638 0.4297679 0.4297679 0.4297679 :EIG00011: 0.4644609 0.4644609 0.6617322 1.7421853 1.9246494 :EIG00016: 1.9246494 1.9246494 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368422 -3.365692 2.00000000 :BAN00003: 3 -3.367335 -3.365692 2.00000000 :BAN00004: 4 -0.848507 -0.748878 2.00000000 :BAN00005: 5 0.017712 0.393664 2.00000000 :BAN00006: 6 0.153922 0.393664 2.00000000 :BAN00007: 7 0.200436 0.393664 2.00000000 :BAN00008: 8 0.350280 0.499079 2.00000000 :BAN00009: 9 0.429768 0.518478 2.00000000 :BAN00010: 10 0.429768 0.534116 1.81288328 :BAN00011: 11 0.464461 0.698039 0.17155699 :BAN00012: 12 0.464461 0.698039 0.01555973 :BAN00013: 13 0.661732 1.223063 0.00000000 :BAN00014: 14 1.247495 1.742185 0.00000000 :BAN00015: 15 1.305234 1.924649 0.00000000 :BAN00016: 16 1.545246 1.944283 0.00000000 :BAN00017: 17 1.726469 1.998505 0.00000000 Energy to separate low and high energystates: -0.03229 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02696 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60590 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108966 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7227 0.0269 0.0000 0.0000 0.0000 2.0450 3.6777 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: 0.0205 -0.7943 5.9897 -3.3568 0.0268 -0.7586 0.0032 -0.7672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2006 5.6959 0.5046 0.0237 0.2614 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476104 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8063 0.0198 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7690 0.0017 -1.9306 0.0004 -2.9284 0.0002 -3.1533 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8045 0.2187 0.0194 0.4591 0.0033 0.4925 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.031854 :SUM : SUM OF EIGENVALUES = -17.368992123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.100401659 Ry :2S 001: 2S -59.140790368 Ry :2PP001: 2P* -50.876654021 Ry :2P 001: 2P -49.959048164 Ry :3S 001: 3S -5.850940972 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536173266 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599464 0.000000 15286.029083 15290.628547 :RTO002: 2 15.028851 0.000000 303.052948 318.081799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4467803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1055220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02841 0.99917 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4184836 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1053848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000250 :DIS : CHARGE DISTANCE ( 0.0001452 for atom 1 spin 1) 0.0000851 :BIG check (qbig,qrms,qtot) 0.484D-04 0.737D-04 0.851D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26500 DISTAN 0.0000153 :CHARG: CLM CHARGE TOTAL 2.64531 DISTAN 0.0000341 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.253D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 0.4068 Expected 0.3609 Next 0.2627 All 0.4801 :INFO : Bounds 0.228D+00 0.200D+00 0.381D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.529 RED 0.407 PRED 0.361 NEXT 0.263 :INFO : DMIXM and Projections 0.200D+00 0.263D+00 :DIRP : |BROYD|= 0.371D-03 |PRATT|= 0.450D-04 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.828D-03 |PRATT|= 0.304D-03 ANGLE= 64.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4184564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1054141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552225 ------- FeO.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37794E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58864E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6753439E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6753439E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066134E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066134E-03 :DEN : DENSITY INTEGRALS = -1146.536774 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86913 -2.86913 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.19029 -2.86913 -1.32116 v5,v5c,v5x -4.19029 -2.86913 -1.32116 :VZERY:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 :VZERX:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 ------- FeO.scf1 -------- 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)= -3.3900 E(BOTTOM)= -3.495 E(TOP)= -3.285 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3656670 -3.3656670 -3.3656670 -0.8485110 0.3936587 :EIG00006: 0.3936587 0.3936587 0.4297889 0.4297889 0.4297889 :EIG00011: 0.4644821 0.4644821 0.6617352 1.7421866 1.9246565 :EIG00016: 1.9246565 1.9246565 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368397 -3.365667 2.00000000 :BAN00003: 3 -3.367310 -3.365667 2.00000000 :BAN00004: 4 -0.848511 -0.748883 2.00000000 :BAN00005: 5 0.017714 0.393659 2.00000000 :BAN00006: 6 0.153922 0.393659 2.00000000 :BAN00007: 7 0.200438 0.393659 2.00000000 :BAN00008: 8 0.350298 0.499102 2.00000000 :BAN00009: 9 0.429789 0.518500 2.00000000 :BAN00010: 10 0.429789 0.534136 1.81287940 :BAN00011: 11 0.464482 0.698051 0.17155820 :BAN00012: 12 0.464482 0.698051 0.01556240 :BAN00013: 13 0.661735 1.223069 0.00000000 :BAN00014: 14 1.247499 1.742187 0.00000000 :BAN00015: 15 1.305236 1.924656 0.00000000 :BAN00016: 16 1.545251 1.944292 0.00000000 :BAN00017: 17 1.726474 1.998511 0.00000000 Energy to separate low and high energystates: -0.03229 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02698 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60591 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7226 0.0269 0.0000 0.0000 0.0000 2.0449 3.6776 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: 0.0205 -0.7943 5.9897 -3.3567 0.0268 -0.7586 0.0032 -0.7672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2009 5.6958 0.5047 0.0237 0.2610 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476132 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8063 0.0198 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7690 0.0017 -1.9307 0.0004 -2.9284 0.0002 -3.1532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8045 0.2187 0.0194 0.4591 0.0033 0.4925 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.031756 :SUM : SUM OF EIGENVALUES = -17.368783886 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.100404726 Ry :2S 001: 2S -59.140772497 Ry :2PP001: 2P* -50.876638631 Ry :2P 001: 2P -49.959032562 Ry :3S 001: 3S -5.850914982 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536185076 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599358 0.000000 15286.029244 15290.628602 :RTO002: 2 15.028884 0.000000 303.052969 318.081853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4467747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1054015 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02831 0.99917 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4184564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1054141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000065 :DIS : CHARGE DISTANCE ( 0.0000460 for atom 1 spin 1) 0.0000263 :BIG check (qbig,qrms,qtot) 0.153D-04 0.232D-04 0.263D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26537 DISTAN 0.0000063 :CHARG: CLM CHARGE TOTAL 2.64531 DISTAN 0.0000120 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.260D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 0.3816 Expected 0.2627 Next 0.3312 All 0.3539 :INFO : Bounds 0.400D+00 0.200D+00 0.302D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.599 RED 0.382 PRED 0.263 NEXT 0.331 :INFO : DMIXM and Projections 0.200D+00 0.331D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.189D-04 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.208D-03 |PRATT|= 0.108D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4184692 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1054022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552271 ------- FeO.scf0 -------- --------- :ITE492:492. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37794E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58865E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6754560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6754560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066137E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066137E-03 :DEN : DENSITY INTEGRALS = -1146.536971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86915 -2.86915 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.19032 -2.86915 -1.32117 v5,v5c,v5x -4.19032 -2.86915 -1.32117 :VZERY:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 :VZERX:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 ------- FeO.scf1 -------- 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)= -3.3900 E(BOTTOM)= -3.495 E(TOP)= -3.285 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3656638 -3.3656638 -3.3656638 -0.8485074 0.3936622 :EIG00006: 0.3936622 0.3936622 0.4297921 0.4297921 0.4297921 :EIG00011: 0.4644850 0.4644850 0.6617388 1.7421902 1.9246602 :EIG00016: 1.9246602 1.9246602 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368394 -3.365664 2.00000000 :BAN00003: 3 -3.367307 -3.365664 2.00000000 :BAN00004: 4 -0.848507 -0.748879 2.00000000 :BAN00005: 5 0.017717 0.393662 2.00000000 :BAN00006: 6 0.153925 0.393662 2.00000000 :BAN00007: 7 0.200442 0.393662 2.00000000 :BAN00008: 8 0.350302 0.499105 2.00000000 :BAN00009: 9 0.429792 0.518503 2.00000000 :BAN00010: 10 0.429792 0.534139 1.81287743 :BAN00011: 11 0.464485 0.698054 0.17156007 :BAN00012: 12 0.464485 0.698054 0.01556250 :BAN00013: 13 0.661739 1.223073 0.00000000 :BAN00014: 14 1.247502 1.742190 0.00000000 :BAN00015: 15 1.305239 1.924660 0.00000000 :BAN00016: 16 1.545255 1.944296 0.00000000 :BAN00017: 17 1.726477 1.998515 0.00000000 Energy to separate low and high energystates: -0.03228 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02699 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60592 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108854 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7226 0.0269 0.0000 0.0000 0.0000 2.0449 3.6776 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: 0.0205 -0.7943 5.9897 -3.3567 0.0268 -0.7586 0.0032 -0.7672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2006 5.6958 0.5047 0.0237 0.2614 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476133 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8063 0.0198 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7690 0.0017 -1.9307 0.0004 -2.9284 0.0002 -3.1532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8045 0.2187 0.0194 0.4591 0.0033 0.4925 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.031766 :SUM : SUM OF EIGENVALUES = -17.368712777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.100388173 Ry :2S 001: 2S -59.140761971 Ry :2PP001: 2P* -50.876627211 Ry :2P 001: 2P -49.959021223 Ry :3S 001: 3S -5.850911718 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536184269 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599359 0.000000 15286.029051 15290.628410 :RTO002: 2 15.028886 0.000000 303.052978 318.081864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4467751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1054108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02832 0.99917 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4184692 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1054022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0000385 for atom 1 spin 1) 0.0000219 :BIG check (qbig,qrms,qtot) 0.128D-04 0.194D-04 0.219D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26550 DISTAN 0.0000053 :CHARG: CLM CHARGE TOTAL 2.64531 DISTAN 0.0000104 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.268D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.8607 Expected 0.3312 Next 0.1172 All 0.8699 :INFO : Bounds 0.230D+00 0.200D+00 0.853D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.680 RED 0.861 PRED 0.331 NEXT 0.117 :INFO : DMIXM and Projections 0.200D+00 0.117D+00 :DIRP : |BROYD|= 0.555D-04 |PRATT|= 0.166D-04 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.226D-03 |PRATT|= 0.938D-04 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4184824 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1053895 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761281 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552267 ------- FeO.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37794E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58865E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6754480E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6754480E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066042E-03 :DEN : DENSITY INTEGRALS = -1146.537197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86916 -2.86916 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.19033 -2.86916 -1.32117 v5,v5c,v5x -4.19033 -2.86916 -1.32117 :VZERY:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 :VZERX:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 ------- FeO.scf1 -------- 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)= -3.3900 E(BOTTOM)= -3.495 E(TOP)= -3.285 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3656629 -3.3656629 -3.3656629 -0.8485053 0.3936643 :EIG00006: 0.3936643 0.3936643 0.4297926 0.4297926 0.4297926 :EIG00011: 0.4644855 0.4644855 0.6617401 1.7421918 1.9246621 :EIG00016: 1.9246621 1.9246621 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368393 -3.365663 2.00000000 :BAN00003: 3 -3.367306 -3.365663 2.00000000 :BAN00004: 4 -0.848505 -0.748877 2.00000000 :BAN00005: 5 0.017719 0.393664 2.00000000 :BAN00006: 6 0.153927 0.393664 2.00000000 :BAN00007: 7 0.200443 0.393664 2.00000000 :BAN00008: 8 0.350302 0.499105 2.00000000 :BAN00009: 9 0.429793 0.518504 2.00000000 :BAN00010: 10 0.429793 0.534140 1.81287745 :BAN00011: 11 0.464485 0.698055 0.17156018 :BAN00012: 12 0.464485 0.698055 0.01556238 :BAN00013: 13 0.661740 1.223074 0.00000000 :BAN00014: 14 1.247504 1.742192 0.00000000 :BAN00015: 15 1.305241 1.924662 0.00000000 :BAN00016: 16 1.545256 1.944297 0.00000000 :BAN00017: 17 1.726478 1.998517 0.00000000 Energy to separate low and high energystates: -0.03228 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02699 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60592 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7226 0.0269 0.0000 0.0000 0.0000 2.0449 3.6777 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: 0.0205 -0.7943 5.9897 -3.3567 0.0268 -0.7586 0.0032 -0.7672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2009 5.6958 0.5047 0.0237 0.2611 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8063 0.0198 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7690 0.0017 -1.9307 0.0004 -2.9284 0.0002 -3.1532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8045 0.2187 0.0194 0.4591 0.0033 0.4925 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.031778 :SUM : SUM OF EIGENVALUES = -17.368682335 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.100357075 Ry :2S 001: 2S -59.140746033 Ry :2PP001: 2P* -50.876609208 Ry :2P 001: 2P -49.959003403 Ry :3S 001: 3S -5.850910623 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536185136 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599373 0.000000 15286.028677 15290.628050 :RTO002: 2 15.028888 0.000000 303.052985 318.081873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4467766 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1054220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02833 0.99917 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4184824 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1053895 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0000277 for atom 1 spin 1) 0.0000155 :BIG check (qbig,qrms,qtot) 0.925D-05 0.140D-04 0.155D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26548 DISTAN 0.0000064 :CHARG: CLM CHARGE TOTAL 2.64531 DISTAN 0.0000069 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.272D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.9731 Expected 0.1172 Next 0.1177 All 0.6851 :INFO : Bounds 0.292D+00 0.200D+00 0.850D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.717 RED 0.973 PRED 0.117 NEXT 0.118 :INFO : DMIXM and Projections 0.200D+00 0.118D+00 :DIRP : |BROYD|= 0.390D-04 |PRATT|= 0.203D-04 ANGLE= 14.7 DEGREES :DIRB : |BROYD|= 0.764D-04 |PRATT|= 0.643D-04 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4184737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1053960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552261 ------- FeO.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 50 50 50 Factor: 1.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.37794E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.58865E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6754242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6754242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066043E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1066043E-03 :DEN : DENSITY INTEGRALS = -1146.537318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.86915 -2.86915 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.19031 -2.86915 -1.32117 v5,v5c,v5x -4.19031 -2.86915 -1.32117 :VZERY:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 :VZERX:v0,v0c,v0x -0.85652 0.00000 -0.85652 v5,v5c,v5x -0.85652 0.00000 -0.85652 ------- FeO.scf1 -------- 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)= -3.3900 E(BOTTOM)= -3.495 E(TOP)= -3.285 LOCAL ORBITAL :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.060 E(TOP)= 0.810 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.6750 E(BOTTOM)= -1.780 E(TOP)= 0.430 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 348LOs: 17 RKM= 8.70 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3656596 -3.3656596 -3.3656596 -0.8485067 0.3936630 :EIG00006: 0.3936630 0.3936630 0.4297945 0.4297945 0.4297945 :EIG00011: 0.4644877 0.4644877 0.6617388 1.7421899 1.9246616 :EIG00016: 1.9246616 1.9246616 ******************************************************** :KPT : NUMBER OF K-POINTS: 47 ------- FeO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 19.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -3.368390 -3.365660 2.00000000 :BAN00003: 3 -3.367303 -3.365660 2.00000000 :BAN00004: 4 -0.848507 -0.748878 2.00000000 :BAN00005: 5 0.017717 0.393663 2.00000000 :BAN00006: 6 0.153926 0.393663 2.00000000 :BAN00007: 7 0.200442 0.393663 2.00000000 :BAN00008: 8 0.350304 0.499108 2.00000000 :BAN00009: 9 0.429794 0.518506 2.00000000 :BAN00010: 10 0.429794 0.534141 1.81287802 :BAN00011: 11 0.464488 0.698057 0.17155932 :BAN00012: 12 0.464488 0.698057 0.01556267 :BAN00013: 13 0.661739 1.223073 0.00000000 :BAN00014: 14 1.247503 1.742190 0.00000000 :BAN00015: 15 1.305240 1.924662 0.00000000 :BAN00016: 16 1.545255 1.944296 0.00000000 :BAN00017: 17 1.726477 1.998516 0.00000000 Energy to separate low and high energystates: -0.03228 :NLDA : NUMBER OF ELECTRONS = 20.000 :FLDA : F E R M I - ENERGY = 1.02699 :POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 20.000 :FER : F E R M I - ENERGY = 0.60592 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.108847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.1884 6.1648 5.7226 0.0269 0.0000 0.0000 0.0000 2.0449 3.6776 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: 0.0205 -0.7943 5.9897 -3.3567 0.0268 -0.7586 0.0032 -0.7672 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1679 0.1533 0.1751 0.2006 5.6958 0.5047 0.0237 0.2614 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.476132 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.6456 3.8063 0.0198 0.0035 0.0000 0.0000 0.0000 0.0091 0.0107 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 :EPL002: 1.5838 -0.7690 0.0017 -1.9307 0.0004 -2.9284 0.0002 -3.1532 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0618 0.3809 3.8045 0.2187 0.0194 0.4591 0.0033 0.4925 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 20.031761 :SUM : SUM OF EIGENVALUES = -17.368668145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 118.970781245 = 42.2912209613 sum_i Sigma_oo(i)*n(i)/2= 129.691976375 *n/2= 129.865558562 :EORB -0.800751433565 ------- FeO.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.100345337 Ry :2S 001: 2S -59.140737720 Ry :2PP001: 2P* -50.876600410 Ry :2P 001: 2P -49.958994648 Ry :3S 001: 3S -5.850907176 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.536185701 Ry ------- FeO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 4.599373 0.000000 15286.028552 15290.627925 :RTO002: 2 15.028886 0.000000 303.052985 318.081871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4467791 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.1054030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.02831 0.99917 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4184737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.1053960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000013 :DIS : CHARGE DISTANCE ( 0.0000061 for atom 1 spin 1) 0.0000037 :BIG check (qbig,qrms,qtot) 0.203D-05 0.311D-05 0.369D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.26543 DISTAN 0.0000012 :CHARG: CLM CHARGE TOTAL 2.64531 DISTAN 0.0000014 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.281D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 0.1944 Expected 0.1177 Next 0.3941 All 0.2011 :INFO : Bounds 0.400D+00 0.200D+00 0.254D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.809 RED 0.194 PRED 0.118 NEXT 0.394 :INFO : DMIXM and Projections 0.200D+00 0.394D+00 :DIRP : |BROYD|= 0.147D-04 |PRATT|= 0.389D-05 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.308D-04 |PRATT|= 0.130D-04 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4184687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.1053998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.4761315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 34.00000 34.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -2695.552269