------- NiO.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35608E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54374E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1642267E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1642267E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4654631E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4654631E-03 :DEN : DENSITY INTEGRALS = -1366.812282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42109 -2.42109 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51522 -2.42109 -1.09413 v5,v5c,v5x -3.51522 -2.42109 -1.09413 :VZERY:v0,v0c,v0x -0.81677 0.00000 -0.81677 v5,v5c,v5x -0.81677 0.00000 -0.81677 :VZERX:v0,v0c,v0x -0.81677 0.00000 -0.81677 v5,v5c,v5x -0.81677 0.00000 -0.81677 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2850 E(BOTTOM)= -4.345 E(TOP)= -4.225 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 130LOs: 17 RKM= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2713781 -4.2713781 -4.2713781 -0.9421975 0.2789932 :EIG00006: 0.2789932 0.2789932 0.2985208 0.2985208 0.3395465 :EIG00011: 0.3395465 0.3395465 0.6221320 1.8019385 1.9095551 :EIG00016: 1.9095551 1.9095551 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -4.272680 -4.271378 2.00000000 :BAN00003: 3 -4.272264 -4.271378 2.00000000 :BAN00004: 4 -0.942198 -0.821690 2.00000000 :BAN00005: 5 -0.075986 0.278993 2.00000000 :BAN00006: 6 0.072186 0.278993 2.00000000 :BAN00007: 7 0.100677 0.278993 2.00000000 :BAN00008: 8 0.231986 0.344934 2.00000000 :BAN00009: 9 0.285369 0.348662 2.00000000 :BAN00010: 10 0.329798 0.388858 2.00000000 :BAN00011: 11 0.339547 0.565271 1.53037326 :BAN00012: 12 0.339547 0.565271 0.46963928 :BAN00013: 13 0.622132 1.161738 0.00000000 :BAN00014: 14 1.172886 1.801939 0.00000000 :BAN00015: 15 1.294426 1.909555 0.00000000 :BAN00016: 16 1.477670 1.930448 0.00000000 :BAN00017: 17 1.710382 1.996334 0.00000000 Energy to separate low and high energystates: -0.12599 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.94932 :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 = 22.000 :FER : F E R M I - ENERGY = 0.53961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.309384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2294 6.2211 7.8216 0.0299 0.0000 0.0000 0.0000 2.1814 5.6402 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0270 -0.8784 6.0137 -4.2550 0.0318 -0.8347 0.0037 -0.8450 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2024 0.0962 0.2074 0.1840 7.7898 0.3062 0.0262 0.2345 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.936664 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7320 4.1589 0.0338 0.0087 0.0000 0.0000 0.0000 0.0138 0.0200 0.0000 0.0000 0.0000 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: 1.6720 -0.8483 0.0026 -1.9008 0.0007 -3.3047 0.0003 -3.7987 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: 0.0600 0.2776 4.1563 0.1855 0.0331 0.2806 0.0084 0.3078 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.086636 :SUM : SUM OF EIGENVALUES = -23.714763567 ---------- Eorb.dat -------------- :EORB 0.0 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.473847670 Ry :2S 001: 2S -71.150457979 Ry :2PP001: 2P* -61.935210338 Ry :2P 001: 2P -60.650009108 Ry :3S 001: 3S -7.184727150 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.664742952 Ry ------- NiO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.540825 0.000000 19932.420669 19937.961494 :RTO002: 2 14.904795 0.000000 304.072296 318.977091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8405767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.3079672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9366637 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.08521 0.99764 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8211670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2757187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9031144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0243570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0271407 :DIS : CHARGE DISTANCE ( 0.0271407 for atom 2 spin 1) 0.0257489 :BIG check (qbig,qrms,qtot) 0.905D-02 0.182D-01 0.257D-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 4.09866 DISTAN 0.0109950 :CHARG: CLM CHARGE TOTAL 2.90891 DISTAN 0.0079029 :REDuction and DMIX in Broyd: 1.0498 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8195220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2765249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9039531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3191.945054 ------- NiO.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35570E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54339E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1642145E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1642145E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4658257E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4658257E-03 :DEN : DENSITY INTEGRALS = -1366.827662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41881 -2.41881 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51263 -2.41881 -1.09383 v5,v5c,v5x -3.51263 -2.41881 -1.09383 :VZERY:v0,v0c,v0x -0.81653 0.00000 -0.81653 v5,v5c,v5x -0.81653 0.00000 -0.81653 :VZERX:v0,v0c,v0x -0.81653 0.00000 -0.81653 v5,v5c,v5x -0.81653 0.00000 -0.81653 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2825 E(BOTTOM)= -4.345 E(TOP)= -4.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 130LOs: 17 RKM= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2709834 -4.2709834 -4.2709834 -0.9421993 0.2792292 :EIG00006: 0.2792292 0.2792292 0.2987955 0.2987955 0.3396160 :EIG00011: 0.3396160 0.3396160 0.6220044 1.8015751 1.9094028 :EIG00016: 1.9094028 1.9094028 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -4.272286 -4.270983 2.00000000 :BAN00003: 3 -4.271870 -4.270983 2.00000000 :BAN00004: 4 -0.942199 -0.821632 2.00000000 :BAN00005: 5 -0.076064 0.279229 2.00000000 :BAN00006: 6 0.072178 0.279229 2.00000000 :BAN00007: 7 0.100737 0.279229 2.00000000 :BAN00008: 8 0.232023 0.345174 2.00000000 :BAN00009: 9 0.285612 0.348958 2.00000000 :BAN00010: 10 0.329927 0.389091 2.00000000 :BAN00011: 11 0.339616 0.565532 1.53034771 :BAN00012: 12 0.339616 0.565532 0.46965229 :BAN00013: 13 0.622004 1.161667 0.00000000 :BAN00014: 14 1.172755 1.801575 0.00000000 :BAN00015: 15 1.294333 1.909403 0.00000000 :BAN00016: 16 1.477488 1.930288 0.00000000 :BAN00017: 17 1.710248 1.996153 0.00000000 Energy to separate low and high energystates: -0.12606 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.94954 :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 = 22.000 :FER : F E R M I - ENERGY = 0.53961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.302566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2291 6.2207 7.8157 0.0298 0.0000 0.0000 0.0000 2.1745 5.6412 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0270 -0.8783 6.0137 -4.2546 0.0318 -0.8346 0.0037 -0.8450 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2021 0.0959 0.2069 0.1944 7.7839 0.3024 0.0261 0.2351 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.905164 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7316 4.1278 0.0338 0.0087 0.0000 0.0000 0.0000 0.0138 0.0200 0.0000 0.0000 0.0000 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: 1.6719 -0.8482 0.0026 -1.9002 0.0007 -3.3040 0.0003 -3.7982 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: 0.0597 0.2842 4.1253 0.1911 0.0331 0.2816 0.0084 0.3032 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.042960 :SUM : SUM OF EIGENVALUES = -23.720827926 ---------- Eorb.dat -------------- :EORB 0.0 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.472936903 Ry :2S 001: 2S -71.149614359 Ry :2PP001: 2P* -61.934351094 Ry :2P 001: 2P -60.649151521 Ry :3S 001: 3S -7.184299272 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.664093418 Ry ------- NiO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.534610 0.000000 19932.409681 19937.944292 :RTO002: 2 14.898207 0.000000 304.071817 318.970024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8352194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.3011483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9051636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.04153 0.99885 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8195220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2765249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9039531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0186380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028460 :DIS : CHARGE DISTANCE ( 0.0186380 for atom 1 spin 1) 0.0107420 :BIG check (qbig,qrms,qtot) 0.621D-02 0.943D-02 0.107D-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 4.09474 DISTAN 0.0047757 :CHARG: CLM CHARGE TOTAL 2.90895 DISTAN 0.0042645 :REDuction and DMIX in Broyd: 1.0787 0.2000 :INFO : Dynamic rescale 0.251D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.4898 Expected 1.0000 Next 0.9567 All 0.5239 :INFO : Bounds 0.477D-01 0.200D+00 0.105D+00 0.477D-01 :DIRM : MEMORY 1/8 RESCALE 2.512 RED 0.490 PRED 1.000 NEXT 0.957 :INFO : DMIXM and Projections 0.477D-01 0.957D+00 :DIRP : |BROYD|= 0.313D-02 |PRATT|= 0.319D-02 ANGLE= 1.4 DEGREES :DIRB : |BROYD|= 0.103D-01 |PRATT|= 0.954D-02 ANGLE= 7.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8183453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2777945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9038602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3191.955686 ------- NiO.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35547E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54300E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1641173E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1641173E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4670659E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4670659E-03 :DEN : DENSITY INTEGRALS = -1366.855278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41714 -2.41714 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51073 -2.41714 -1.09359 v5,v5c,v5x -3.51073 -2.41714 -1.09359 :VZERY:v0,v0c,v0x -0.81636 0.00000 -0.81636 v5,v5c,v5x -0.81636 0.00000 -0.81636 :VZERX:v0,v0c,v0x -0.81636 0.00000 -0.81636 v5,v5c,v5x -0.81636 0.00000 -0.81636 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2800 E(BOTTOM)= -4.340 E(TOP)= -4.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 130LOs: 17 RKM= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2699697 -4.2699697 -4.2699697 -0.9426216 0.2799769 :EIG00006: 0.2799769 0.2799769 0.2995942 0.2995942 0.3391473 :EIG00011: 0.3391473 0.3391473 0.6217779 1.8013032 1.9094023 :EIG00016: 1.9094023 1.9094023 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -4.271273 -4.269970 2.00000000 :BAN00003: 3 -4.270857 -4.269970 2.00000000 :BAN00004: 4 -0.942622 -0.822088 2.00000000 :BAN00005: 5 -0.076263 0.279977 2.00000000 :BAN00006: 6 0.072040 0.279977 2.00000000 :BAN00007: 7 0.100693 0.279977 2.00000000 :BAN00008: 8 0.231708 0.345762 2.00000000 :BAN00009: 9 0.286351 0.349811 2.00000000 :BAN00010: 10 0.329948 0.389517 2.00000000 :BAN00011: 11 0.339147 0.565779 1.53049173 :BAN00012: 12 0.339147 0.565779 0.46950827 :BAN00013: 13 0.621778 1.161522 0.00000000 :BAN00014: 14 1.172542 1.801303 0.00000000 :BAN00015: 15 1.294069 1.909402 0.00000000 :BAN00016: 16 1.477373 1.930272 0.00000000 :BAN00017: 17 1.710079 1.996097 0.00000000 Energy to separate low and high energystates: -0.12626 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.94992 :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 = 22.000 :FER : F E R M I - ENERGY = 0.53961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.296448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2290 6.2206 7.8097 0.0298 0.0000 0.0000 0.0000 2.1690 5.6407 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0270 -0.8788 6.0137 -4.2536 0.0317 -0.8351 0.0037 -0.8454 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2021 0.0944 0.2069 0.1957 7.7779 0.3026 0.0261 0.2350 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.909807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7317 4.1324 0.0338 0.0087 0.0000 0.0000 0.0000 0.0138 0.0200 0.0000 0.0000 0.0000 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: 1.6720 -0.8487 0.0026 -1.9013 0.0007 -3.3043 0.0003 -3.7979 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: 0.0597 0.2830 4.1298 0.1916 0.0331 0.2826 0.0084 0.3031 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.042123 :SUM : SUM OF EIGENVALUES = -23.711052631 ---------- Eorb.dat -------------- :EORB 0.0 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.471088718 Ry :2S 001: 2S -71.147885905 Ry :2PP001: 2P* -61.932596229 Ry :2P 001: 2P -60.647399446 Ry :3S 001: 3S -7.183235275 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.664817623 Ry ------- NiO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.532858 0.000000 19932.391996 19937.924853 :RTO002: 2 14.899657 0.000000 304.072078 318.971736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8358563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2950302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9098070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.04069 0.99887 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8183453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2777945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9038602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0126888 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0051154 :DIS : CHARGE DISTANCE ( 0.0126888 for atom 1 spin 1) 0.0089021 :BIG check (qbig,qrms,qtot) 0.423D-02 0.684D-02 0.890D-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 4.09159 DISTAN 0.0042667 :CHARG: CLM CHARGE TOTAL 2.90896 DISTAN 0.0028449 :REDuction and DMIX in Broyd: 1.0824 0.2000 :INFO : Dynamic rescale 0.243D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7884 Expected 0.9567 Next 0.3858 All 0.6946 :INFO : Bounds 0.687D-01 0.200D+00 0.259D+00 0.687D-01 :DIRM : MEMORY 2/8 RESCALE 2.435 RED 0.788 PRED 0.957 NEXT 0.386 :INFO : DMIXM and Projections 0.687D-01 0.386D+00 :DIRP : |BROYD|= 0.644D-02 |PRATT|= 0.398D-02 ANGLE= 2.6 DEGREES :DIRB : |BROYD|= 0.168D-01 |PRATT|= 0.951D-02 ANGLE= 15.6 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8159145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2800415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9040440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3191.955176 ------- NiO.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35496E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54223E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1638633E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1638633E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4698971E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4698971E-03 :DEN : DENSITY INTEGRALS = -1366.891377 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41364 -2.41364 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50670 -2.41364 -1.09305 v5,v5c,v5x -3.50670 -2.41364 -1.09305 :VZERY:v0,v0c,v0x -0.81600 0.00000 -0.81600 v5,v5c,v5x -0.81600 0.00000 -0.81600 :VZERX:v0,v0c,v0x -0.81600 0.00000 -0.81600 v5,v5c,v5x -0.81600 0.00000 -0.81600 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2800 E(BOTTOM)= -4.340 E(TOP)= -4.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 130LOs: 17 RKM= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2686120 -4.2686120 -4.2686120 -0.9433130 0.2809315 :EIG00006: 0.2809315 0.2809315 0.3006309 0.3006309 0.3384105 :EIG00011: 0.3384105 0.3384105 0.6213196 1.8007141 1.9092351 :EIG00016: 1.9092351 1.9092351 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -4.269918 -4.268612 2.00000000 :BAN00003: 3 -4.269500 -4.268612 2.00000000 :BAN00004: 4 -0.943313 -0.822809 2.00000000 :BAN00005: 5 -0.076671 0.280931 2.00000000 :BAN00006: 6 0.071646 0.280931 2.00000000 :BAN00007: 7 0.100532 0.280931 2.00000000 :BAN00008: 8 0.231168 0.346503 2.00000000 :BAN00009: 9 0.287297 0.350922 2.00000000 :BAN00010: 10 0.329904 0.390036 2.00000000 :BAN00011: 11 0.338410 0.566061 1.53068477 :BAN00012: 12 0.338410 0.566061 0.46931523 :BAN00013: 13 0.621320 1.161192 0.00000000 :BAN00014: 14 1.172099 1.800714 0.00000000 :BAN00015: 15 1.293562 1.909235 0.00000000 :BAN00016: 16 1.477056 1.930083 0.00000000 :BAN00017: 17 1.709697 1.995850 0.00000000 Energy to separate low and high energystates: -0.12667 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.95038 :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 = 22.000 :FER : F E R M I - ENERGY = 0.53961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.296507 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2290 6.2205 7.8097 0.0300 0.0000 0.0000 0.0000 2.1695 5.6402 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0269 -0.8795 6.0137 -4.2523 0.0317 -0.8358 0.0037 -0.8461 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2020 0.0943 0.2068 0.1977 7.7780 0.3032 0.0263 0.2324 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.925316 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7318 4.1477 0.0339 0.0087 0.0000 0.0000 0.0000 0.0138 0.0201 0.0000 0.0000 0.0000 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: 1.6722 -0.8494 0.0026 -1.9029 0.0007 -3.3050 0.0003 -3.7977 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: 0.0597 0.2860 4.1451 0.1915 0.0332 0.2851 0.0084 0.3023 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.060164 :SUM : SUM OF EIGENVALUES = -23.694861167 ---------- Eorb.dat -------------- :EORB 0.0 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.468538273 Ry :2S 001: 2S -71.145538860 Ry :2PP001: 2P* -61.930208547 Ry :2P 001: 2P -60.645016028 Ry :3S 001: 3S -7.181809103 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.665782283 Ry ------- NiO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.530803 0.000000 19932.366620 19937.897423 :RTO002: 2 14.901530 0.000000 304.072384 318.973914 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8383298 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2950869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9253164 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.05873 0.99837 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8159145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2800415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9040440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0116126 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0172284 :DIS : CHARGE DISTANCE ( 0.0172284 for atom 2 spin 1) 0.0144205 :BIG check (qbig,qrms,qtot) 0.574D-02 0.104D-01 0.144D-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 4.08493 DISTAN 0.0061293 :CHARG: CLM CHARGE TOTAL 2.90899 DISTAN 0.0041847 :REDuction and DMIX in Broyd: 1.0716 0.2000 :INFO : Dynamic rescale 0.241D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 1.4538 Expected 0.3858 Next 0.2315 All 1.4651 :INFO : Bounds 0.469D-01 0.200D+00 0.432D+00 0.469D-01 :DIRM : MEMORY 3/8 RESCALE 2.406 RED 1.454 PRED 0.386 NEXT 0.232 :INFO : DMIXM and Projections 0.469D-01 0.232D+00 :DIRP : |BROYD|= 0.679D-02 |PRATT|= 0.386D-02 ANGLE= 174.6 DEGREES :DIRB : |BROYD|= 0.152D-01 |PRATT|= 0.949D-02 ANGLE= 142.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8185878 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2780383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9033739 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3191.950056 ------- NiO.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35555E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54297E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1641139E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1641139E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4673140E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4673140E-03 :DEN : DENSITY INTEGRALS = -1366.869919 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41746 -2.41746 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51109 -2.41746 -1.09363 v5,v5c,v5x -3.51109 -2.41746 -1.09363 :VZERY:v0,v0c,v0x -0.81639 0.00000 -0.81639 v5,v5c,v5x -0.81639 0.00000 -0.81639 :VZERX:v0,v0c,v0x -0.81639 0.00000 -0.81639 v5,v5c,v5x -0.81639 0.00000 -0.81639 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2800 E(BOTTOM)= -4.340 E(TOP)= -4.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 130LOs: 17 RKM= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2694190 -4.2694190 -4.2694190 -0.9428274 0.2804214 :EIG00006: 0.2804214 0.2804214 0.3000533 0.3000533 0.3388805 :EIG00011: 0.3388805 0.3388805 0.6217518 1.8013593 1.9095412 :EIG00016: 1.9095412 1.9095412 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -4.270723 -4.269419 2.00000000 :BAN00003: 3 -4.270306 -4.269419 2.00000000 :BAN00004: 4 -0.942827 -0.822341 2.00000000 :BAN00005: 5 -0.076294 0.280421 2.00000000 :BAN00006: 6 0.072004 0.280421 2.00000000 :BAN00007: 7 0.100703 0.280421 2.00000000 :BAN00008: 8 0.231553 0.346104 2.00000000 :BAN00009: 9 0.286787 0.350298 2.00000000 :BAN00010: 10 0.329975 0.389757 2.00000000 :BAN00011: 11 0.338881 0.565893 1.53059196 :BAN00012: 12 0.338881 0.565893 0.46940804 :BAN00013: 13 0.621752 1.161522 0.00000000 :BAN00014: 14 1.172530 1.801359 0.00000000 :BAN00015: 15 1.294008 1.909541 0.00000000 :BAN00016: 16 1.477440 1.930404 0.00000000 :BAN00017: 17 1.710093 1.996211 0.00000000 Energy to separate low and high energystates: -0.12629 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.95014 :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 = 22.000 :FER : F E R M I - ENERGY = 0.53961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.294798 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2289 6.2204 7.8082 0.0300 0.0000 0.0000 0.0000 2.1664 5.6417 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0269 -0.8790 6.0137 -4.2531 0.0317 -0.8353 0.0037 -0.8457 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2020 0.0945 0.2067 0.1978 7.7764 0.3019 0.0262 0.2301 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.911676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7318 4.1342 0.0338 0.0087 0.0000 0.0000 0.0000 0.0138 0.0200 0.0000 0.0000 0.0000 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: 1.6722 -0.8489 0.0026 -1.9022 0.0007 -3.3048 0.0003 -3.7979 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: 0.0596 0.2883 4.1316 0.1933 0.0331 0.2849 0.0084 0.3002 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.041441 :SUM : SUM OF EIGENVALUES = -23.704344275 ---------- Eorb.dat -------------- :EORB 0.0 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.470099116 Ry :2S 001: 2S -71.146969496 Ry :2PP001: 2P* -61.931664421 Ry :2P 001: 2P -60.646469254 Ry :3S 001: 3S -7.182664714 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.665495480 Ry ------- NiO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.530002 0.000000 19932.383296 19937.913298 :RTO002: 2 14.901149 0.000000 304.072424 318.973572 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8349557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2933794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9116758 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.04001 0.99889 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8185878 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2780383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9033739 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0113767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0067946 :DIS : CHARGE DISTANCE ( 0.0113767 for atom 1 spin 1) 0.0090856 :BIG check (qbig,qrms,qtot) 0.379D-02 0.663D-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 4.09204 DISTAN 0.0041191 :CHARG: CLM CHARGE TOTAL 2.90896 DISTAN 0.0026572 :REDuction and DMIX in Broyd: 1.0820 0.2000 :INFO : Dynamic rescale 0.237D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.6538 Expected 0.2315 Next 0.2659 All 0.6411 :INFO : Bounds 0.731D-01 0.200D+00 0.376D+00 0.731D-01 :DIRM : MEMORY 4/8 RESCALE 2.375 RED 0.654 PRED 0.232 NEXT 0.266 :INFO : DMIXM and Projections 0.731D-01 0.266D+00 :DIRP : |BROYD|= 0.139D-01 |PRATT|= 0.399D-02 ANGLE= 178.4 DEGREES :DIRB : |BROYD|= 0.305D-01 |PRATT|= 0.947D-02 ANGLE= 154.8 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8242475 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2750399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9007126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3191.953927 ------- NiO.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35690E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54427E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1644801E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1644801E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4639038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4639038E-03 :DEN : DENSITY INTEGRALS = -1366.864999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42552 -2.42552 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52033 -2.42552 -1.09482 v5,v5c,v5x -3.52033 -2.42552 -1.09482 :VZERY:v0,v0c,v0x -0.81722 0.00000 -0.81722 v5,v5c,v5x -0.81722 0.00000 -0.81722 :VZERX:v0,v0c,v0x -0.81722 0.00000 -0.81722 v5,v5c,v5x -0.81722 0.00000 -0.81722 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2800 E(BOTTOM)= -4.340 E(TOP)= -4.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 130LOs: 17 RKM= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2695527 -4.2695527 -4.2695527 -0.9425045 0.2805817 :EIG00006: 0.2805817 0.2805817 0.3001228 0.3001228 0.3390059 :EIG00011: 0.3390059 0.3390059 0.6224688 1.8027104 1.9104596 :EIG00016: 1.9104596 1.9104596 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -4.270856 -4.269553 2.00000000 :BAN00003: 3 -4.270439 -4.269553 2.00000000 :BAN00004: 4 -0.942504 -0.822183 2.00000000 :BAN00005: 5 -0.075699 0.280582 2.00000000 :BAN00006: 6 0.072460 0.280582 2.00000000 :BAN00007: 7 0.101003 0.280582 2.00000000 :BAN00008: 8 0.231818 0.346198 2.00000000 :BAN00009: 9 0.286922 0.350353 2.00000000 :BAN00010: 10 0.330133 0.389810 2.00000000 :BAN00011: 11 0.339006 0.565813 1.53068710 :BAN00012: 12 0.339006 0.565813 0.46931289 :BAN00013: 13 0.622469 1.162111 0.00000000 :BAN00014: 14 1.173281 1.802710 0.00000000 :BAN00015: 15 1.294648 1.910460 0.00000000 :BAN00016: 16 1.478323 1.931334 0.00000000 :BAN00017: 17 1.710852 1.997172 0.00000000 Energy to separate low and high energystates: -0.12570 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.95018 :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 = 22.000 :FER : F E R M I - ENERGY = 0.53961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.293719 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2286 6.2202 7.8077 0.0299 0.0000 0.0000 0.0000 2.1652 5.6425 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0269 -0.8788 6.0137 -4.2532 0.0317 -0.8351 0.0037 -0.8455 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2017 0.0961 0.2065 0.1979 7.7760 0.3008 0.0262 0.2324 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.913385 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7319 4.1358 0.0337 0.0087 0.0000 0.0000 0.0000 0.0138 0.0200 0.0000 0.0000 0.0000 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: 1.6725 -0.8487 0.0026 -1.9034 0.0007 -3.3059 0.0003 -3.7985 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: 0.0595 0.2905 4.1333 0.1957 0.0331 0.2835 0.0084 0.2993 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.039953 :SUM : SUM OF EIGENVALUES = -23.701609537 ---------- Eorb.dat -------------- :EORB 0.0 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.470569440 Ry :2S 001: 2S -71.147411204 Ry :2PP001: 2P* -61.932112222 Ry :2P 001: 2P -60.646916384 Ry :3S 001: 3S -7.182842379 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.666831802 Ry ------- NiO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.522302 0.000000 19932.393459 19937.915760 :RTO002: 2 14.906733 0.000000 304.073411 318.980144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8328366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2923018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9133851 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.03852 0.99893 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8242475 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2750399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9007126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0127828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0103582 :DIS : CHARGE DISTANCE ( 0.0127828 for atom 1 spin 1) 0.0115705 :BIG check (qbig,qrms,qtot) 0.426D-02 0.823D-02 0.116D-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 4.10682 DISTAN 0.0049449 :CHARG: CLM CHARGE TOTAL 2.90889 DISTAN 0.0034613 :REDuction and DMIX in Broyd: 1.0771 0.2000 :INFO : Dynamic rescale 0.237D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 1.2526 Expected 0.2659 Next 0.2043 All 1.2851 :INFO : Bounds 0.569D-01 0.200D+00 0.490D+00 0.569D-01 :DIRM : MEMORY 5/8 RESCALE 2.371 RED 1.253 PRED 0.266 NEXT 0.204 :INFO : DMIXM and Projections 0.569D-01 0.204D+00 :DIRP : |BROYD|= 0.415D-02 |PRATT|= 0.372D-02 ANGLE= 3.6 DEGREES :DIRB : |BROYD|= 0.915D-02 |PRATT|= 0.947D-02 ANGLE= 30.0 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8225712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2758666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9015623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3191.953808 ------- NiO.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35649E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54390E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1644043E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1644043E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4645290E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4645290E-03 :DEN : DENSITY INTEGRALS = -1366.863929 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42312 -2.42312 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51760 -2.42312 -1.09448 v5,v5c,v5x -3.51760 -2.42312 -1.09448 :VZERY:v0,v0c,v0x -0.81697 0.00000 -0.81697 v5,v5c,v5x -0.81697 0.00000 -0.81697 :VZERX:v0,v0c,v0x -0.81697 0.00000 -0.81697 v5,v5c,v5x -0.81697 0.00000 -0.81697 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2800 E(BOTTOM)= -4.340 E(TOP)= -4.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 130LOs: 17 RKM= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2695911 -4.2695911 -4.2695911 -0.9425801 0.2804739 :EIG00006: 0.2804739 0.2804739 0.3000387 0.3000387 0.3389924 :EIG00011: 0.3389924 0.3389924 0.6222602 1.8023128 1.9101728 :EIG00016: 1.9101728 1.9101728 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -4.270894 -4.269591 2.00000000 :BAN00003: 3 -4.270478 -4.269591 2.00000000 :BAN00004: 4 -0.942580 -0.822206 2.00000000 :BAN00005: 5 -0.075873 0.280474 2.00000000 :BAN00006: 6 0.072329 0.280474 2.00000000 :BAN00007: 7 0.100907 0.280474 2.00000000 :BAN00008: 8 0.231752 0.346121 2.00000000 :BAN00009: 9 0.286823 0.350270 2.00000000 :BAN00010: 10 0.330075 0.389756 2.00000000 :BAN00011: 11 0.338992 0.565812 1.53064852 :BAN00012: 12 0.338992 0.565812 0.46935148 :BAN00013: 13 0.622260 1.161935 0.00000000 :BAN00014: 14 1.173061 1.802313 0.00000000 :BAN00015: 15 1.294465 1.910173 0.00000000 :BAN00016: 16 1.478056 1.931045 0.00000000 :BAN00017: 17 1.710626 1.996877 0.00000000 Energy to separate low and high energystates: -0.12587 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.95013 :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 = 22.000 :FER : F E R M I - ENERGY = 0.53961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.292938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2287 6.2203 7.8067 0.0299 0.0000 0.0000 0.0000 2.1643 5.6424 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0269 -0.8788 6.0137 -4.2533 0.0317 -0.8352 0.0037 -0.8455 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2018 0.0947 0.2067 0.1979 7.7750 0.3002 0.0262 0.2327 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.913461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7318 4.1360 0.0338 0.0087 0.0000 0.0000 0.0000 0.0138 0.0200 0.0000 0.0000 0.0000 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: 1.6724 -0.8487 0.0026 -1.9030 0.0007 -3.3056 0.0003 -3.7983 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: 0.0595 0.2893 4.1334 0.1964 0.0331 0.2832 0.0084 0.2987 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.039972 :SUM : SUM OF EIGENVALUES = -23.702707670 ---------- Eorb.dat -------------- :EORB 0.0 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.470617419 Ry :2S 001: 2S -71.147427996 Ry :2PP001: 2P* -61.932133202 Ry :2P 001: 2P -60.646936953 Ry :3S 001: 3S -7.182870622 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.666406608 Ry ------- NiO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.523870 0.000000 19932.392338 19937.916208 :RTO002: 2 14.904438 0.000000 304.073139 318.977577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8335616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2915205 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9134606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.03854 0.99893 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8225712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2758666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9015623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0115675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0097127 :DIS : CHARGE DISTANCE ( 0.0115675 for atom 1 spin 1) 0.0106401 :BIG check (qbig,qrms,qtot) 0.386D-02 0.755D-02 0.106D-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 4.10237 DISTAN 0.0046244 :CHARG: CLM CHARGE TOTAL 2.90891 DISTAN 0.0031495 :REDuction and DMIX in Broyd: 1.0789 0.2000 :INFO : Dynamic rescale 0.236D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.9226 Expected 0.2043 Next 0.1422 All 0.9138 :INFO : Bounds 0.623D-01 0.200D+00 0.703D+00 0.623D-01 :DIRM : MEMORY 6/8 RESCALE 2.364 RED 0.923 PRED 0.204 NEXT 0.142 :INFO : DMIXM and Projections 0.623D-01 0.142D+00 :DIRP : |BROYD|= 0.227D-01 |PRATT|= 0.380D-02 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.500D-01 |PRATT|= 0.946D-02 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8136903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2797854 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3191.953296 ------- NiO.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35431E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54205E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1642264E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1642264E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4662017E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4662017E-03 :DEN : DENSITY INTEGRALS = -1366.840729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41026 -2.41026 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.50292 -2.41026 -1.09266 v5,v5c,v5x -3.50292 -2.41026 -1.09266 :VZERY:v0,v0c,v0x -0.81565 0.00000 -0.81565 v5,v5c,v5x -0.81565 0.00000 -0.81565 :VZERX:v0,v0c,v0x -0.81565 0.00000 -0.81565 v5,v5c,v5x -0.81565 0.00000 -0.81565 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2800 E(BOTTOM)= -4.340 E(TOP)= -4.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 130LOs: 17 RKM= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2703630 -4.2703630 -4.2703630 -0.9428720 0.2794520 :EIG00006: 0.2794520 0.2794520 0.2991221 0.2991221 0.3390562 :EIG00011: 0.3390562 0.3390562 0.6211478 1.8001886 1.9085180 :EIG00016: 1.9085180 1.9085180 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -4.271667 -4.270363 2.00000000 :BAN00003: 3 -4.271250 -4.270363 2.00000000 :BAN00004: 4 -0.942872 -0.822196 2.00000000 :BAN00005: 5 -0.076810 0.279452 2.00000000 :BAN00006: 6 0.071592 0.279452 2.00000000 :BAN00007: 7 0.100324 0.279452 2.00000000 :BAN00008: 8 0.231457 0.345341 2.00000000 :BAN00009: 9 0.285849 0.349332 2.00000000 :BAN00010: 10 0.329666 0.389182 2.00000000 :BAN00011: 11 0.339056 0.565608 1.53037064 :BAN00012: 12 0.339056 0.565608 0.46962935 :BAN00013: 13 0.621148 1.160961 0.00000000 :BAN00014: 14 1.171873 1.800189 0.00000000 :BAN00015: 15 1.293501 1.908518 0.00000000 :BAN00016: 16 1.476570 1.929384 0.00000000 :BAN00017: 17 1.709388 1.995200 0.00000000 Energy to separate low and high energystates: -0.12681 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.94961 :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 = 22.000 :FER : F E R M I - ENERGY = 0.53961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.296102 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2293 6.2209 7.8087 0.0299 0.0000 0.0000 0.0000 2.1666 5.6421 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0270 -0.8790 6.0137 -4.2540 0.0318 -0.8352 0.0037 -0.8456 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2023 0.0946 0.2072 0.1973 7.7769 0.2993 0.0262 0.2331 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.908254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7315 4.1310 0.0338 0.0087 0.0000 0.0000 0.0000 0.0138 0.0200 0.0000 0.0000 0.0000 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: 1.6717 -0.8488 0.0026 -1.9000 0.0007 -3.3034 0.0003 -3.7977 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: 0.0597 0.2881 4.1285 0.1960 0.0332 0.2821 0.0084 0.2980 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.041047 :SUM : SUM OF EIGENVALUES = -23.717256835 ---------- Eorb.dat -------------- :EORB 0.0 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.472037872 Ry :2S 001: 2S -71.148481865 Ry :2PP001: 2P* -61.933239997 Ry :2P 001: 2P -60.648038431 Ry :3S 001: 3S -7.183608411 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.663996449 Ry ------- NiO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.538733 0.000000 19932.397178 19937.935911 :RTO002: 2 14.893867 0.000000 304.071926 318.965792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8366792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2946833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9082543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.03962 0.99890 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8136903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2797854 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9065242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0109466 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021079 :DIS : CHARGE DISTANCE ( 0.0109466 for atom 1 spin 1) 0.0065273 :BIG check (qbig,qrms,qtot) 0.365D-02 0.557D-02 0.653D-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 4.07792 DISTAN 0.0031557 :CHARG: CLM CHARGE TOTAL 2.90901 DISTAN 0.0023921 :REDuction and DMIX in Broyd: 1.0870 0.2000 :INFO : Dynamic rescale 0.237D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.7220 Expected 0.1422 Next 0.2448 All 0.7476 :INFO : Bounds 0.833D-01 0.200D+00 0.408D+00 0.833D-01 :DIRM : MEMORY 7/8 RESCALE 2.374 RED 0.722 PRED 0.142 NEXT 0.245 :INFO : DMIXM and Projections 0.833D-01 0.245D+00 :DIRP : |BROYD|= 0.158D-01 |PRATT|= 0.348D-02 ANGLE= 171.5 DEGREES :DIRB : |BROYD|= 0.349D-01 |PRATT|= 0.947D-02 ANGLE= 121.8 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8199076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2770245 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9030679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3191.952869 ------- NiO.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35583E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54334E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1643818E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1643818E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4649879E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4649879E-03 :DEN : DENSITY INTEGRALS = -1366.855950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.41922 -2.41922 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.51314 -2.41922 -1.09392 v5,v5c,v5x -3.51314 -2.41922 -1.09392 :VZERY:v0,v0c,v0x -0.81657 0.00000 -0.81657 v5,v5c,v5x -0.81657 0.00000 -0.81657 :VZERX:v0,v0c,v0x -0.81657 0.00000 -0.81657 v5,v5c,v5x -0.81657 0.00000 -0.81657 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2800 E(BOTTOM)= -4.340 E(TOP)= -4.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 130LOs: 17 RKM= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2698436 -4.2698436 -4.2698436 -0.9426899 0.2801494 :EIG00006: 0.2801494 0.2801494 0.2997450 0.2997450 0.3389853 :EIG00011: 0.3389853 0.3389853 0.6219098 1.8016668 1.9096620 :EIG00016: 1.9096620 1.9096620 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -4.271147 -4.269844 2.00000000 :BAN00003: 3 -4.270730 -4.269844 2.00000000 :BAN00004: 4 -0.942690 -0.822228 2.00000000 :BAN00005: 5 -0.076171 0.280149 2.00000000 :BAN00006: 6 0.072088 0.280149 2.00000000 :BAN00007: 7 0.100712 0.280149 2.00000000 :BAN00008: 8 0.231640 0.345867 2.00000000 :BAN00009: 9 0.286512 0.349970 2.00000000 :BAN00010: 10 0.329929 0.389563 2.00000000 :BAN00011: 11 0.338985 0.565726 1.53056756 :BAN00012: 12 0.338985 0.565726 0.46943244 :BAN00013: 13 0.621910 1.161625 0.00000000 :BAN00014: 14 1.172688 1.801667 0.00000000 :BAN00015: 15 1.294156 1.909662 0.00000000 :BAN00016: 16 1.477597 1.930533 0.00000000 :BAN00017: 17 1.710238 1.996360 0.00000000 Energy to separate low and high energystates: -0.12617 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.94995 :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 = 22.000 :FER : F E R M I - ENERGY = 0.53961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.293743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2289 6.2205 7.8070 0.0299 0.0000 0.0000 0.0000 2.1649 5.6421 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0269 -0.8789 6.0137 -4.2535 0.0317 -0.8352 0.0037 -0.8455 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2020 0.0939 0.2069 0.1977 7.7753 0.2992 0.0262 0.2333 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.912264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7318 4.1348 0.0338 0.0087 0.0000 0.0000 0.0000 0.0138 0.0200 0.0000 0.0000 0.0000 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: 1.6722 -0.8488 0.0026 -1.9021 0.0007 -3.3049 0.0003 -3.7982 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: 0.0596 0.2872 4.1322 0.1974 0.0331 0.2832 0.0084 0.2975 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.040774 :SUM : SUM OF EIGENVALUES = -23.707596532 ---------- Eorb.dat -------------- :EORB 0.0 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.471089598 Ry :2S 001: 2S -71.147774824 Ry :2PP001: 2P* -61.932497809 Ry :2P 001: 2P -60.647299775 Ry :3S 001: 3S -7.183113224 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.665765837 Ry ------- NiO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.530084 0.000000 19932.394171 19937.924254 :RTO002: 2 14.902099 0.000000 304.072876 318.974975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8347549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2923249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9122643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.03934 0.99891 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8199076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2770245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9030679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0112590 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0075057 :DIS : CHARGE DISTANCE ( 0.0112590 for atom 1 spin 1) 0.0093823 :BIG check (qbig,qrms,qtot) 0.375D-02 0.677D-02 0.938D-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 4.09483 DISTAN 0.0042274 :CHARG: CLM CHARGE TOTAL 2.90894 DISTAN 0.0028105 :REDuction and DMIX in Broyd: 1.0814 0.2000 :INFO : Dynamic rescale 0.237D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.2599 Expected 0.2448 Next 0.1206 All 1.1983 :INFO : Bounds 0.695D-01 0.200D+00 0.829D+00 0.695D-01 :DIRM : MEMORY 8/8 RESCALE 2.365 RED 1.260 PRED 0.245 NEXT 0.121 :INFO : DMIXM and Projections 0.695D-01 0.121D+00 :DIRP : |BROYD|= 0.168D-01 |PRATT|= 0.388D-02 ANGLE= 169.8 DEGREES :DIRB : |BROYD|= 0.334D-01 |PRATT|= 0.946D-02 ANGLE= 138.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8254305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2743394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.9002301 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3191.953228 ------- NiO.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: NiO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.92600 7.92600 7.92600 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 124.48075 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.35727E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.54463E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1641285E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1641285E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4648741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4648741E-03 :DEN : DENSITY INTEGRALS = -1366.865224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.42772 -2.42772 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.52294 -2.42772 -1.09522 v5,v5c,v5x -3.52294 -2.42772 -1.09522 :VZERY:v0,v0c,v0x -0.81744 0.00000 -0.81744 v5,v5c,v5x -0.81744 0.00000 -0.81744 :VZERX:v0,v0c,v0x -0.81744 0.00000 -0.81744 v5,v5c,v5x -0.81744 0.00000 -0.81744 ------- NiO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :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)= -4.2800 E(BOTTOM)= -4.340 E(TOP)= -4.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 130LOs: 17 RKM= 6.56 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2697891 -4.2697891 -4.2697891 -0.9419567 0.2804643 :EIG00006: 0.2804643 0.2804643 0.2999836 0.2999836 0.3396165 :EIG00011: 0.3396165 0.3396165 0.6228733 1.8030873 1.9107380 :EIG00016: 1.9107380 1.9107380 ******************************************************** :KPT : NUMBER OF K-POINTS: 72 ------- NiO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00002: 2 -4.271091 -4.269789 2.00000000 :BAN00003: 3 -4.270675 -4.269789 2.00000000 :BAN00004: 4 -0.941957 -0.821600 2.00000000 :BAN00005: 5 -0.075303 0.280464 2.00000000 :BAN00006: 6 0.072838 0.280464 2.00000000 :BAN00007: 7 0.101338 0.280464 2.00000000 :BAN00008: 8 0.232322 0.346183 2.00000000 :BAN00009: 9 0.286812 0.350185 2.00000000 :BAN00010: 10 0.330445 0.389896 2.00000000 :BAN00011: 11 0.339617 0.566025 1.53058896 :BAN00012: 12 0.339617 0.566025 0.46941104 :BAN00013: 13 0.622873 1.162479 0.00000000 :BAN00014: 14 1.173685 1.803087 0.00000000 :BAN00015: 15 1.295102 1.910738 0.00000000 :BAN00016: 16 1.478640 1.931619 0.00000000 :BAN00017: 17 1.711228 1.997475 0.00000000 Energy to separate low and high energystates: -0.12530 :NLDA : NUMBER OF ELECTRONS = 22.000 :FLDA : F E R M I - ENERGY = 0.95029 :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 = 22.000 :FER : F E R M I - ENERGY = 0.53961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 14.293855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 0.2288 6.2204 7.8074 0.0299 0.0000 0.0000 0.0000 2.1646 5.6428 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0269 -0.8782 6.0137 -4.2535 0.0317 -0.8346 0.0037 -0.8449 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2019 0.0953 0.2067 0.1985 7.7757 0.2985 0.0262 0.2348 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 5.913246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.7319 4.1357 0.0337 0.0087 0.0000 0.0000 0.0000 0.0138 0.0200 0.0000 0.0000 0.0000 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: 1.6724 -0.8481 0.0026 -1.9023 0.0007 -3.3052 0.0003 -3.7982 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: 0.0595 0.2893 4.1332 0.1996 0.0330 0.2836 0.0084 0.2966 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 22.040458 :SUM : SUM OF EIGENVALUES = -23.699362093 ---------- Eorb.dat -------------- :EORB 0.0 ------- NiO.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.470812550 Ry :2S 001: 2S -71.147859502 Ry :2PP001: 2P* -61.932540239 Ry :2P 001: 2P -60.647346347 Ry :3S 001: 3S -7.183102550 Ry 2.ATOM O 1 1 CORE STATES :1S 002: 1S -36.665438440 Ry ------- NiO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.527199 0.000000 19932.396733 19937.923932 :RTO002: 2 14.905471 0.000000 304.072034 318.977505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 1.8333450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 26.2924382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 7.9132462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.03903 0.99892 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 1.8254305 :OTO001: TOTAL CHARGE IN SPHERE 1 = 26.2743394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 7.9002301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0133768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0105987 :DIS : CHARGE DISTANCE ( 0.0133768 for atom 1 spin 1) 0.0119877 :BIG check (qbig,qrms,qtot) 0.446D-02 0.853D-02 0.120D-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 4.11285 DISTAN 0.0054478 :CHARG: CLM CHARGE TOTAL 2.90888 DISTAN 0.0035698 :REDuction and DMIX in Broyd: 1.0763 0.2000 :INFO : Dynamic rescale 0.235D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.2795 Expected 0.1206 Next 0.1061 All 1.2732 :INFO : Bounds 0.546D-01 0.200D+00 0.942D+00 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 2.353 RED 1.279 PRED 0.121 NEXT 0.106 :INFO : DMIXM and Projections 0.546D-01 0.106D+00 :DIRP : |BROYD|= 0.352D-01 |PRATT|= 0.390D-02 ANGLE= 175.6 DEGREES :DIRB : |BROYD|= 0.717D-01 |PRATT|= 0.946D-02 ANGLE= 145.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 1.8382629 :CTO001: TOTAL CHARGE IN SPHERE 1 = 26.2679253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 7.8938118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 36.00000 36.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -3191.953478