------- SrVO3.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.10998E+00 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.42951E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.55896E+00 :EFG003: EFG = 2.68057 *10**21 V / m**2 V20 TOT/SRF= 2.32144 0.96081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.34029 0.00000 0.00000 -1.34029 0.00000 0.00000 0.00000 -1.34029 0.00000 0.00000 -1.34029 0.00000 0.00000 0.00000 2.68057 0.00000 0.00000 2.68057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2046432E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2046432E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5034148E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5034148E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6043007E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6043007E-03 :DEN : DENSITY INTEGRAL = -3644.22557606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81727 0.00000 -0.81727 v5,v5c,v5x -0.81727 0.00000 -0.81727 :VZERY:v0,v0c,v0x -0.81727 0.00000 -0.81727 v5,v5c,v5x -0.81727 0.00000 -0.81727 :VZERX:v0,v0c,v0x -2.98899 -1.97898 -1.01002 v5,v5c,v5x -3.77195 -2.42655 -1.34541 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.2571 E(BOTTOM)= -4.510 E(TOP)= -4.004 2 3 165 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.3440 E(BOTTOM)= -2.736 E(TOP)= -1.952 1 2 161 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.038 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9425 E(BOTTOM)= -2.207 E(TOP)= -1.678 3 4 170 LOCAL ORBITAL :E1_0002: E( 1)= -0.6041 E(BOTTOM)= -1.067 E(TOP)= -0.141 2 3 174 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6486 E(BOTTOM)= -1.871 E(TOP)= 0.573 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2069110 -2.2828775 -2.2828750 -2.2828750 -1.9019614 :EIG00006: -0.8214015 -0.7347185 -0.7347185 -0.5793131 -0.5793131 :EIG00011: -0.5783745 0.2470691 0.2495535 0.2495535 0.3857482 :EIG00016: 0.3857482 0.3923498 0.4464947 0.4502504 0.4502504 :EIG00021: 0.5670277 0.5679987 0.5679987 0.7326825 0.7326825 :EIG00026: 0.9017683 0.9017683 0.9880250 1.1184043 1.1189715 :EIG00031: 1.1189715 1.6126587 1.7736545 1.7736545 1.7796459 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68876 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.106929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1038 6.0345 1.9089 0.0488 0.0000 0.0000 0.0000 0.8632 1.0457 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0036 -4.1549 5.8524 -2.2647 0.0750 -0.7271 0.0072 -0.7241 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1002 0.1856 0.1821 0.2536 1.8339 0.4262 0.0416 0.2902 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.887211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9978 5.6470 0.2104 0.0257 0.0000 0.0000 0.0000 0.0660 0.1444 0.0000 0.0000 0.0000 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: 1.9539 -1.8951 5.4665 -0.5817 0.0082 -0.7348 0.0020 -0.7251 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: 0.0439 0.3506 0.1805 0.3591 0.2022 0.3303 0.0237 0.3119 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.488623 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6249 3.8485 0.0113 0.0030 1.2291 2.6194 0.0000 0.0041 0.0006 0.0008 0.0058 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6045 -0.7458 0.0187 -1.3013 0.0036 -1.9081 0.0010 -2.2697 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0205 0.2596 3.8298 0.2915 0.0077 0.4283 0.0020 0.3685 :VZZ003: EFG INSIDE SPHERE 3 = 5.120660 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.999670 :SUM : SUM OF EIGENVALUES = -27.897550086 :XSUM : SUM OF EIGENVALUES = -35.541682539 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 1.88897359026 Phidc= 5.74912587391 Eimp-TrlogGimp= 1.06394063934 Tr(Sigma*G)/2-Phidc= -3.86015228365 = 9.32208079804 sum_i Sigma_oo(i)*n(i)/2= 5.37111154437 *n/2= 5.35938159147 :EORB -0.283715984715 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.273465061 Ry :2S 001: 2S -43.374071476 Ry :2PP001: 2P* -36.406874978 Ry :2P 001: 2P -35.885332148 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.793696511 Ry :2S 002: 2S -157.404499532 Ry :2PP002: 2P* -143.142744607 Ry :2P 002: 2P -138.114737449 Ry :3S 002: 3S -23.403192232 Ry :3PP002: 3P* -18.224412113 Ry :3P 002: 3P -17.453643099 Ry :3DD002: 3D* -8.366815041 Ry :3D 002: 3D -8.232318670 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.580444134 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994603 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.626765 0.000000 9865.903747 9984.530511 :RTO002: 2 163.685197 0.000000 72195.844439 72359.529636 :RTO003: 3 15.077726 0.000000 304.053839 319.131565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5397418 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.1069294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8871566 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4886231 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.99970 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5936742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5002187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8696843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3454743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.3262581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0092507 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.1690891 :DIS : CHARGE DISTANCE ( 0.3262581 for atom 1 spin 1) 0.1685552 :BIG check (qbig,qrms,qtot) 0.109D+00 0.139D+00 0.169D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.071966291634509E-005 5 :PLANE: INTERSTITIAL TOTAL 16.88468 DISTAN 0.266D+00 % :CHARG: CLM CHARGE TOTAL 5.19231 DISTAN 0.154D+01 % :REDuction and DMIX in Broyd: 0.8138 0.1628 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5923335 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4903865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8701211 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3490530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61144292 ------- SrVO3.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.10631E+00 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.43041E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.55948E+00 :EFG003: EFG = 2.78244 *10**21 V / m**2 V20 TOT/SRF= 2.40967 0.96996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.39122 0.00000 0.00000 -1.39122 0.00000 0.00000 0.00000 -1.39122 0.00000 0.00000 -1.39122 0.00000 0.00000 0.00000 2.78244 0.00000 0.00000 2.78244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2056060E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2056060E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5043711E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5043711E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6004500E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6004500E-03 :DEN : DENSITY INTEGRAL = -3644.10614351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81723 0.00000 -0.81723 v5,v5c,v5x -0.81723 0.00000 -0.81723 :VZERY:v0,v0c,v0x -0.81723 0.00000 -0.81723 v5,v5c,v5x -0.81723 0.00000 -0.81723 :VZERX:v0,v0c,v0x -2.98495 -1.97430 -1.01064 v5,v5c,v5x -3.77552 -2.43007 -1.34545 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.2667 E(BOTTOM)= -4.520 E(TOP)= -4.014 2 3 161 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.3532 E(BOTTOM)= -2.745 E(TOP)= -1.962 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.045 E(TOP)= -200.000 0 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9414 E(BOTTOM)= -2.206 E(TOP)= -1.677 3 4 172 LOCAL ORBITAL :E1_0002: E( 1)= -0.6030 E(BOTTOM)= -1.066 E(TOP)= -0.140 2 3 172 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6460 E(BOTTOM)= -1.869 E(TOP)= 0.577 1 2 219 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2166104 -2.2920666 -2.2920642 -2.2920642 -1.9009241 :EIG00006: -0.8197716 -0.7329357 -0.7329357 -0.5783081 -0.5783081 :EIG00011: -0.5773688 0.2480662 0.2505221 0.2505221 0.3878100 :EIG00016: 0.3878100 0.3945945 0.4481909 0.4520585 0.4520585 :EIG00021: 0.5603890 0.5613556 0.5613556 0.7249715 0.7249715 :EIG00026: 0.9027038 0.9027038 0.9890510 1.1185722 1.1191223 :EIG00031: 1.1191223 1.6105882 1.7746816 1.7746816 1.7805831 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68256 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.133860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1044 6.0357 1.9340 0.0489 0.0000 0.0000 0.0000 0.8801 1.0539 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0038 -4.1642 5.8535 -2.2739 0.0759 -0.7253 0.0072 -0.7222 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1005 0.1854 0.1822 0.2534 1.8581 0.4220 0.0417 0.2909 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.888032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9979 5.6470 0.2111 0.0257 0.0000 0.0000 0.0000 0.0662 0.1448 0.0000 0.0000 0.0000 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: 1.9539 -1.8941 5.4663 -0.5806 0.0082 -0.7330 0.0020 -0.7233 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: 0.0440 0.3519 0.1807 0.3604 0.2029 0.3311 0.0237 0.3126 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.476909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6242 3.8375 0.0113 0.0030 1.2233 2.6143 0.0000 0.0041 0.0006 0.0008 0.0058 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.6034 -0.7440 0.0186 -1.3007 0.0036 -1.9077 0.0010 -2.2765 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0207 0.2602 3.8189 0.2923 0.0077 0.4244 0.0020 0.3655 :VZZ003: EFG INSIDE SPHERE 3 = 5.292839 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.999429 :SUM : SUM OF EIGENVALUES = -27.942744147 :XSUM : SUM OF EIGENVALUES = -35.458806212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 1.88897359026 Phidc= 5.74912587391 Eimp-TrlogGimp= 1.06394063934 Tr(Sigma*G)/2-Phidc= -3.86015228365 = 9.32208079804 sum_i Sigma_oo(i)*n(i)/2= 5.37111154437 *n/2= 5.35938159147 :EORB -0.283715984715 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.287468705 Ry :2S 001: 2S -43.387672305 Ry :2PP001: 2P* -36.420570171 Ry :2P 001: 2P -35.899018989 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.792472071 Ry :2S 002: 2S -157.403297832 Ry :2PP002: 2P* -143.141538899 Ry :2P 002: 2P -138.113532429 Ry :3S 002: 3S -23.402037316 Ry :3PP002: 3P* -18.223256966 Ry :3P 002: 3P -17.452489290 Ry :3DD002: 3D* -8.365660266 Ry :3D 002: 3D -8.231164381 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.574988106 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994602 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.703573 0.000000 9865.916686 9984.620259 :RTO002: 2 163.689420 0.000000 72195.841835 72359.531255 :RTO003: 3 15.061873 0.000000 304.050929 319.112803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5468363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.1338597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8879784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4769091 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.99940 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5923335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4903865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8701211 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3490530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.2906082 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0092785 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.1489923 :DIS : CHARGE DISTANCE ( 0.2906082 for atom 1 spin 1) 0.1493727 :BIG check (qbig,qrms,qtot) 0.969D-01 0.123D+00 0.149D+00 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.268882098457726E-005 5 :PLANE: INTERSTITIAL TOTAL 16.88803 DISTAN 0.252D+00 % :CHARG: CLM CHARGE TOTAL 5.19219 DISTAN 0.139D+01 % :REDuction and DMIX in Broyd: 0.8417 0.1683 :INFO : Dynamic rescale 0.407D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.277D-01 0.200D+00 0.280D+00 0.277D-01 :DIRM : MEMORY 1/8 RESCALE 4.067 RED 0.904 PRED 1.000 NEXT 0.357 :INFO : DMIXM and Projections 0.277D-01 0.357D+00 :DIRP : |BROYD|= 0.158D+00 |PRATT|= 0.188D-01 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.643D+00 |PRATT|= 0.767D-01 ANGLE= 0.2 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5820154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4077389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8743096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3786454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60895099 ------- SrVO3.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.74820E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.43834E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56364E+00 :EFG003: EFG = 3.74916 *10**21 V / m**2 V20 TOT/SRF= 3.24687 1.04893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.87458 0.00000 0.00000 -1.87458 0.00000 0.00000 0.00000 -1.87458 0.00000 0.00000 -1.87458 0.00000 0.00000 0.00000 3.74916 0.00000 0.00000 3.74916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2144647E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2144647E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5144134E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5144134E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5672123E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5672123E-03 :DEN : DENSITY INTEGRAL = -3643.12953420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81699 0.00000 -0.81699 v5,v5c,v5x -0.81699 0.00000 -0.81699 :VZERY:v0,v0c,v0x -0.81699 0.00000 -0.81699 v5,v5c,v5x -0.81699 0.00000 -0.81699 :VZERX:v0,v0c,v0x -2.95035 -1.93410 -1.01626 v5,v5c,v5x -3.80636 -2.46049 -1.34587 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3475 E(BOTTOM)= -4.596 E(TOP)= -4.098 2 3 150 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4308 E(BOTTOM)= -2.816 E(TOP)= -2.045 1 2 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.108 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9322 E(BOTTOM)= -2.197 E(TOP)= -1.668 3 4 175 LOCAL ORBITAL :E1_0002: E( 1)= -0.5939 E(BOTTOM)= -1.058 E(TOP)= -0.130 2 3 178 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6253 E(BOTTOM)= -1.852 E(TOP)= 0.602 1 2 227 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2978107 -2.3691232 -2.3691218 -2.3691218 -1.8916965 :EIG00006: -0.8067063 -0.7187746 -0.7187746 -0.5694010 -0.5694010 :EIG00011: -0.5684550 0.2556823 0.2578389 0.2578389 0.4033870 :EIG00016: 0.4033870 0.4129132 0.4585445 0.4656192 0.4656192 :EIG00021: 0.5064535 0.5064535 0.5069116 0.6605026 0.6605026 :EIG00026: 0.9108331 0.9108331 0.9976581 1.1207423 1.1211689 :EIG00031: 1.1211689 1.5928824 1.7830828 1.7830828 1.7883522 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.63174 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.388284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1092 6.0450 2.1737 0.0494 0.0000 0.0000 0.0000 1.0391 1.1347 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0060 -4.2417 5.8624 -2.3504 0.0843 -0.7108 0.0073 -0.7068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1032 0.1851 0.1826 0.2502 2.0894 0.3864 0.0421 0.2950 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.894376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9985 5.6475 0.2160 0.0260 0.0000 0.0000 0.0000 0.0677 0.1483 0.0000 0.0000 0.0000 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: 1.9538 -1.8848 5.4652 -0.5717 0.0084 -0.7182 0.0020 -0.7084 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: 0.0447 0.3582 0.1824 0.3685 0.2077 0.3366 0.0240 0.3181 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.371352 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6178 3.7377 0.0117 0.0032 1.1702 2.5675 0.0000 0.0045 0.0006 0.0009 0.0058 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5948 -0.7293 0.0181 -1.2934 0.0036 -1.8988 0.0010 -2.3324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0230 0.2613 3.7196 0.2975 0.0081 0.3948 0.0022 0.3393 :VZZ003: EFG INSIDE SPHERE 3 = 6.821881 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.996031 :SUM : SUM OF EIGENVALUES = -28.346344503 :XSUM : SUM OF EIGENVALUES = -34.837506398 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 1.88897359026 Phidc= 5.74912587391 Eimp-TrlogGimp= 1.06394063934 Tr(Sigma*G)/2-Phidc= -3.86015228365 = 9.32208079804 sum_i Sigma_oo(i)*n(i)/2= 5.37111154437 *n/2= 5.35938159147 :EORB -0.283715984715 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.402746547 Ry :2S 001: 2S -43.500216182 Ry :2PP001: 2P* -36.533814886 Ry :2P 001: 2P -36.012200721 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.781528559 Ry :2S 002: 2S -157.392558079 Ry :2PP002: 2P* -143.130763203 Ry :2P 002: 2P -138.102762905 Ry :3S 002: 3S -23.391719680 Ry :3PP002: 3P* -18.212937342 Ry :3P 002: 3P -17.442181799 Ry :3DD002: 3D* -8.355344265 Ry :3D 002: 3D -8.220852799 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.530756796 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994595 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.328745 0.000000 9866.013618 9985.342363 :RTO002: 2 163.705111 0.000000 72195.818320 72359.523432 :RTO003: 3 14.933387 0.000000 304.027880 318.961268 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5994589 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3882840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8943216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3713515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.99612 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5820154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4077389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8743096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3786454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0917580 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0092496 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0335736 :DIS : CHARGE DISTANCE ( 0.0917580 for atom 1 spin 1) 0.0403457 :BIG check (qbig,qrms,qtot) 0.306D-01 0.345D-01 0.403D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.076416263867784E-005 5 :PLANE: INTERSTITIAL TOTAL 16.91274 DISTAN 0.164D+00 % :CHARG: CLM CHARGE TOTAL 5.19118 DISTAN 0.460D+00 % :REDuction and DMIX in Broyd: 1.0225 0.2000 :INFO : Dynamic rescale 0.352D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.553D-01 0.200D+00 0.103D+00 0.553D-01 :DIRM : MEMORY 2/8 RESCALE 3.516 RED 0.352 PRED 0.357 NEXT 0.967 :INFO : DMIXM and Projections 0.553D-01 0.967D+00 :DIRP : |BROYD|= 0.135D-01 |PRATT|= 0.211D-01 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.628D-01 |PRATT|= 0.535D-01 ANGLE= 43.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5838033 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4123743 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8750527 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3762566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61177997 ------- SrVO3.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.75250E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.43860E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56308E+00 :EFG003: EFG = 3.91471 *10**21 V / m**2 V20 TOT/SRF= 3.39024 1.04882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.95735 0.00000 0.00000 -1.95735 0.00000 0.00000 0.00000 -1.95735 0.00000 0.00000 -1.95735 0.00000 0.00000 0.00000 3.91471 0.00000 0.00000 3.91471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2148684E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2148684E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5154813E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5154813E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5695905E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5695905E-03 :DEN : DENSITY INTEGRAL = -3643.23171457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81705 0.00000 -0.81705 v5,v5c,v5x -0.81705 0.00000 -0.81705 :VZERY:v0,v0c,v0x -0.81705 0.00000 -0.81705 v5,v5c,v5x -0.81705 0.00000 -0.81705 :VZERX:v0,v0c,v0x -2.95113 -1.93446 -1.01667 v5,v5c,v5x -3.80619 -2.46026 -1.34593 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3422 E(BOTTOM)= -4.592 E(TOP)= -4.093 2 3 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4259 E(BOTTOM)= -2.812 E(TOP)= -2.040 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.105 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9317 E(BOTTOM)= -2.196 E(TOP)= -1.667 3 4 173 LOCAL ORBITAL :E1_0002: E( 1)= -0.5935 E(BOTTOM)= -1.057 E(TOP)= -0.130 2 3 174 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6276 E(BOTTOM)= -1.854 E(TOP)= 0.599 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2925138 -2.3641939 -2.3641925 -2.3641925 -1.8912623 :EIG00006: -0.8082979 -0.7205356 -0.7205356 -0.5690373 -0.5690373 :EIG00011: -0.5680924 0.2544460 0.2566146 0.2566146 0.4019261 :EIG00016: 0.4019261 0.4111314 0.4574504 0.4639746 0.4639746 :EIG00021: 0.5095899 0.5095899 0.5097040 0.6643806 0.6643806 :EIG00026: 0.9107981 0.9107981 0.9971474 1.1212003 1.1216361 :EIG00031: 1.1216361 1.5935743 1.7822114 1.7822114 1.7875259 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.63468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.367488 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1089 6.0443 2.1539 0.0494 0.0000 0.0000 0.0000 1.0257 1.1282 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0059 -4.2367 5.8617 -2.3455 0.0837 -0.7125 0.0073 -0.7086 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1030 0.1849 0.1826 0.2498 2.0702 0.3882 0.0421 0.2943 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.892643 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9984 5.6471 0.2149 0.0260 0.0000 0.0000 0.0000 0.0674 0.1476 0.0000 0.0000 0.0000 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: 1.9538 -1.8843 5.4646 -0.5713 0.0083 -0.7199 0.0020 -0.7101 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: 0.0445 0.3572 0.1825 0.3674 0.2066 0.3356 0.0240 0.3172 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.381007 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6184 3.7468 0.0117 0.0032 1.1747 2.5721 0.0000 0.0044 0.0006 0.0008 0.0058 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5956 -0.7311 0.0182 -1.2924 0.0036 -1.8983 0.0010 -2.3290 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0228 0.2609 3.7286 0.2966 0.0080 0.3963 0.0022 0.3401 :VZZ003: EFG INSIDE SPHERE 3 = 6.709175 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.996277 :SUM : SUM OF EIGENVALUES = -28.329043036 :XSUM : SUM OF EIGENVALUES = -34.891059092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 1.88897359026 Phidc= 5.74912587391 Eimp-TrlogGimp= 1.06394063934 Tr(Sigma*G)/2-Phidc= -3.86015228365 = 9.32208079804 sum_i Sigma_oo(i)*n(i)/2= 5.37111154437 *n/2= 5.35938159147 :EORB -0.283715984715 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.391676029 Ry :2S 001: 2S -43.490473109 Ry :2PP001: 2P* -36.523862618 Ry :2P 001: 2P -36.002265308 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.780922885 Ry :2S 002: 2S -157.391964425 Ry :2PP002: 2P* -143.130167377 Ry :2P 002: 2P -138.102167454 Ry :3S 002: 3S -23.391155747 Ry :3PP002: 3P* -18.212373427 Ry :3P 002: 3P -17.441618854 Ry :3DD002: 3D* -8.354781113 Ry :3D 002: 3D -8.220290008 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.535865967 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994594 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.266222 0.000000 9865.986422 9985.252644 :RTO002: 2 163.687783 0.000000 72195.816626 72359.504409 :RTO003: 3 14.945225 0.000000 304.031470 318.976695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5932485 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3674878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8925888 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3810073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.99635 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5838033 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4123743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8750527 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3762566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0722214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0079985 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0206531 :DIS : CHARGE DISTANCE ( 0.0722214 for atom 1 spin 1) 0.0284358 :BIG check (qbig,qrms,qtot) 0.241D-01 0.256D-01 0.284D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.827602918905087E-005 5 :PLANE: INTERSTITIAL TOTAL 16.90508 DISTAN 0.157D+00 % :CHARG: CLM CHARGE TOTAL 5.19123 DISTAN 0.412D+00 % :REDuction and DMIX in Broyd: 1.0447 0.2000 :INFO : Dynamic rescale 0.327D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.612D-01 0.200D+00 0.482D+00 0.612D-01 :DIRM : MEMORY 3/8 RESCALE 3.274 RED 0.904 PRED 0.967 NEXT 0.207 :INFO : DMIXM and Projections 0.612D-01 0.207D+00 :DIRP : |BROYD|= 0.279D+00 |PRATT|= 0.208D-01 ANGLE= 0.5 DEGREES :DIRB : |BROYD|= 0.712D+00 |PRATT|= 0.530D-01 ANGLE= 1.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5947481 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3777661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8893891 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3793655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60993159 ------- SrVO3.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.43933E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.45124E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56057E+00 :EFG003: EFG = 7.40207 *10**21 V / m**2 V20 TOT/SRF= 6.41038 1.14056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.70104 0.00000 0.00000 -3.70104 0.00000 0.00000 0.00000 -3.70104 0.00000 0.00000 -3.70104 0.00000 0.00000 0.00000 7.40207 0.00000 0.00000 7.40207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2341699E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2341699E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5541030E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5541030E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5533370E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5533370E-03 :DEN : DENSITY INTEGRAL = -3643.46178343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81748 0.00000 -0.81748 v5,v5c,v5x -0.81748 0.00000 -0.81748 :VZERY:v0,v0c,v0x -0.81748 0.00000 -0.81748 v5,v5c,v5x -0.81748 0.00000 -0.81748 :VZERX:v0,v0c,v0x -2.92108 -1.89202 -1.02906 v5,v5c,v5x -3.83959 -2.49220 -1.34740 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3661 E(BOTTOM)= -4.616 E(TOP)= -4.116 2 3 150 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4501 E(BOTTOM)= -2.837 E(TOP)= -2.063 1 2 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.130 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9153 E(BOTTOM)= -2.180 E(TOP)= -1.650 3 4 175 LOCAL ORBITAL :E1_0002: E( 1)= -0.5775 E(BOTTOM)= -1.042 E(TOP)= -0.113 2 3 180 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6338 E(BOTTOM)= -1.860 E(TOP)= 0.592 1 2 218 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.3161953 -2.3880489 -2.3880477 -2.3880477 -1.8749990 :EIG00006: -0.8141973 -0.7275492 -0.7275492 -0.5540275 -0.5540275 :EIG00011: -0.5530908 0.2465749 0.2484855 0.2484855 0.3986148 :EIG00016: 0.3986148 0.4089407 0.4476091 0.4560336 0.4560336 :EIG00021: 0.4906630 0.4906630 0.4916034 0.6416161 0.6416161 :EIG00026: 0.9198582 0.9198582 1.0004667 1.1301684 1.1305995 :EIG00031: 1.1305995 1.5823137 1.7805368 1.7805368 1.7858185 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.61666 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.421081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1097 6.0455 2.2049 0.0500 0.0000 0.0000 0.0000 1.0533 1.1516 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0063 -4.2593 5.8625 -2.3691 0.0868 -0.7181 0.0075 -0.7150 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1034 0.1743 0.1830 0.2385 2.1181 0.3724 0.0426 0.2858 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.877498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9970 5.6425 0.2064 0.0254 0.0000 0.0000 0.0000 0.0643 0.1421 0.0000 0.0000 0.0000 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: 1.9534 -1.8681 5.4562 -0.5563 0.0081 -0.7254 0.0020 -0.7156 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: 0.0436 0.3521 0.1863 0.3620 0.1983 0.3302 0.0234 0.3106 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.375903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6184 3.7414 0.0118 0.0034 1.1687 2.5727 0.0000 0.0046 0.0006 0.0008 0.0058 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5954 -0.7375 0.0188 -1.2694 0.0038 -1.8743 0.0010 -2.3482 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0230 0.2519 3.7227 0.2890 0.0081 0.3834 0.0024 0.3243 :VZZ003: EFG INSIDE SPHERE 3 = 7.047019 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.993412 :SUM : SUM OF EIGENVALUES = -28.582746797 :XSUM : SUM OF EIGENVALUES = -34.949821483 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 1.88897359026 Phidc= 5.74912587391 Eimp-TrlogGimp= 1.06394063934 Tr(Sigma*G)/2-Phidc= -3.86015228365 = 9.32208079804 sum_i Sigma_oo(i)*n(i)/2= 5.37111154437 *n/2= 5.35938159147 :EORB -0.283715984715 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.377283828 Ry :2S 001: 2S -43.490711761 Ry :2PP001: 2P* -36.522106177 Ry :2P 001: 2P -36.000662152 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.761028591 Ry :2S 002: 2S -157.372365811 Ry :2PP002: 2P* -143.110516123 Ry :2P 002: 2P -138.082525298 Ry :3S 002: 3S -23.372241866 Ry :3PP002: 3P* -18.193459019 Ry :3P 002: 3P -17.422726070 Ry :3DD002: 3D* -8.335881452 Ry :3D 002: 3D -8.201398369 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.552143658 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994577 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.152173 0.000000 9865.733837 9984.886010 :RTO002: 2 163.478204 0.000000 72195.777660 72359.255864 :RTO003: 3 14.953421 0.000000 304.052722 319.006144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5672296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.4210810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8774440 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3759025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.99346 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5947481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3777661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8893891 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3793655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0434463 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0104258 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0041146 :DIS : CHARGE DISTANCE ( 0.0434463 for atom 1 spin 1) 0.0132432 :BIG check (qbig,qrms,qtot) 0.145D-01 0.143D-01 0.132D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.366879104442343E-006 5 :PLANE: INTERSTITIAL TOTAL 16.84877 DISTAN 0.347D-01 % :CHARG: CLM CHARGE TOTAL 5.19088 DISTAN 0.183D+00 % :REDuction and DMIX in Broyd: 1.0715 0.2000 :INFO : Dynamic rescale 0.338D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.122D+00 0.200D+00 0.181D+00 0.122D+00 :DIRM : MEMORY 4/8 RESCALE 3.381 RED 0.417 PRED 0.207 NEXT 0.553 :INFO : DMIXM and Projections 0.122D+00 0.553D+00 :DIRP : |BROYD|= 0.122D-01 |PRATT|= 0.946D-02 ANGLE= 45.7 DEGREES :DIRB : |BROYD|= 0.673D-01 |PRATT|= 0.444D-01 ANGLE= 21.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5925076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3869701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8875685 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3776513 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61610461 ------- SrVO3.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.47524E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44993E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56063E+00 :EFG003: EFG = 7.44337 *10**21 V / m**2 V20 TOT/SRF= 6.44615 1.13161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.72169 0.00000 0.00000 -3.72169 0.00000 0.00000 0.00000 -3.72169 0.00000 0.00000 -3.72169 0.00000 0.00000 0.00000 7.44337 0.00000 0.00000 7.44337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2337366E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2337366E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5517251E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5517251E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5551073E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5551073E-03 :DEN : DENSITY INTEGRAL = -3643.55127306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81741 0.00000 -0.81741 v5,v5c,v5x -0.81741 0.00000 -0.81741 :VZERY:v0,v0c,v0x -0.81741 0.00000 -0.81741 v5,v5c,v5x -0.81741 0.00000 -0.81741 :VZERX:v0,v0c,v0x -2.92556 -1.89693 -1.02863 v5,v5c,v5x -3.83467 -2.48702 -1.34764 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3569 E(BOTTOM)= -4.607 E(TOP)= -4.107 2 3 151 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4412 E(BOTTOM)= -2.829 E(TOP)= -2.054 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.123 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9174 E(BOTTOM)= -2.182 E(TOP)= -1.652 3 4 177 LOCAL ORBITAL :E1_0002: E( 1)= -0.5795 E(BOTTOM)= -1.044 E(TOP)= -0.115 2 3 177 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6347 E(BOTTOM)= -1.860 E(TOP)= 0.591 1 2 222 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.3069242 -2.3792373 -2.3792361 -2.3792361 -1.8770863 :EIG00006: -0.8145460 -0.7278859 -0.7278859 -0.5559192 -0.5559192 :EIG00011: -0.5549825 0.2467175 0.2486732 0.2486732 0.3983107 :EIG00016: 0.3983107 0.4080931 0.4485472 0.4559757 0.4559757 :EIG00021: 0.4966874 0.4966874 0.4970424 0.6490765 0.6490765 :EIG00026: 0.9186664 0.9186664 0.9997087 1.1294199 1.1298611 :EIG00031: 1.1298611 1.5846517 1.7802500 1.7802500 1.7855723 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.62347 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.565587 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1092 6.0446 2.3512 0.0497 0.0000 0.0000 0.0000 1.0363 1.3148 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0061 -4.2504 5.8616 -2.3604 0.0859 -0.7186 0.0074 -0.7156 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1031 0.1707 0.1830 0.2390 2.2653 0.3697 0.0423 0.2844 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.870136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9959 5.6399 0.2029 0.0253 0.0000 0.0000 0.0000 0.0619 0.1410 0.0000 0.0000 0.0000 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: 1.9535 -1.8702 5.4573 -0.5582 0.0081 -0.7259 0.0020 -0.7161 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: 0.0425 0.3493 0.1826 0.3614 0.1947 0.3286 0.0233 0.3108 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.318429 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6187 3.6820 0.0135 0.0033 1.1736 2.5084 0.0000 0.0046 0.0007 0.0008 0.0075 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5960 -0.7379 0.0188 -1.2728 0.0038 -1.8760 0.0010 -2.3419 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0227 0.2503 3.6632 0.2862 0.0098 0.4041 0.0023 0.3084 :VZZ003: EFG INSIDE SPHERE 3 = 5.123497 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.968047 :SUM : SUM OF EIGENVALUES = -28.599441131 :XSUM : SUM OF EIGENVALUES = -34.879180487 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.20243795521 Phidc= 5.42339486408 Eimp-TrlogGimp= -0.748076944658 Tr(Sigma*G)/2-Phidc= -3.22095690887 = 8.76888733034 sum_i Sigma_oo(i)*n(i)/2= 4.75807324023 *n/2= 4.7557138511 :EORB -0.236735987074 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.365201744 Ry :2S 001: 2S -43.478250390 Ry :2PP001: 2P* -36.509646116 Ry :2P 001: 2P -35.988203316 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.764534502 Ry :2S 002: 2S -157.375670587 Ry :2PP002: 2P* -143.113856553 Ry :2P 002: 2P -138.085859640 Ry :3S 002: 3S -23.375143733 Ry :3PP002: 3P* -18.196363525 Ry :3P 002: 3P -17.425619493 Ry :3DD002: 3D* -8.338785029 Ry :3D 002: 3D -8.204297955 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.554125182 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994582 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.084596 0.000000 9865.733133 9984.817728 :RTO002: 2 163.410088 0.000000 72195.799766 72359.209854 :RTO003: 3 14.959297 0.000000 304.053562 319.012858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5772004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5655870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8700815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3184287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96815 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5925076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3869701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8875685 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3776513 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1483752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0119877 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0682040 :DIS : CHARGE DISTANCE ( 0.1483752 for atom 1 spin 1) 0.0729950 :BIG check (qbig,qrms,qtot) 0.495D-01 0.601D-01 0.730D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.453376661919596E-005 5 :PLANE: INTERSTITIAL TOTAL 16.84917 DISTAN 0.113D+00 % :CHARG: CLM CHARGE TOTAL 5.19098 DISTAN 0.693D+00 % :REDuction and DMIX in Broyd: 0.9642 0.1928 :INFO : Dynamic rescale 0.349D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.612D-01 0.200D+00 0.125D+01 0.612D-01 :DIRM : MEMORY 5/8 RESCALE 3.488 RED 3.752 PRED 0.553 NEXT 0.080 :INFO : DMIXM and Projections 0.612D-01 0.801D-01 :DIRP : |BROYD|= 0.158D+00 |PRATT|= 0.159D-01 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.409D+00 |PRATT|= 0.835D-01 ANGLE= 45.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5920729 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4277149 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8803649 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3666158 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.64919321 ------- SrVO3.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.70460E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44234E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56034E+00 :EFG003: EFG = 5.72550 *10**21 V / m**2 V20 TOT/SRF= 4.95843 1.06884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.86275 0.00000 0.00000 -2.86275 0.00000 0.00000 0.00000 -2.86275 0.00000 0.00000 -2.86275 0.00000 0.00000 0.00000 5.72550 0.00000 0.00000 5.72550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2221059E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2221059E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5292537E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5292537E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5748165E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5748165E-03 :DEN : DENSITY INTEGRAL = -3643.77238989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81737 0.00000 -0.81737 v5,v5c,v5x -0.81737 0.00000 -0.81737 :VZERY:v0,v0c,v0x -0.81737 0.00000 -0.81737 v5,v5c,v5x -0.81737 0.00000 -0.81737 :VZERX:v0,v0c,v0x -2.94925 -1.92739 -1.02186 v5,v5c,v5x -3.81161 -2.46459 -1.34701 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3210 E(BOTTOM)= -4.572 E(TOP)= -4.070 2 3 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4062 E(BOTTOM)= -2.795 E(TOP)= -2.017 1 2 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.092 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9270 E(BOTTOM)= -2.192 E(TOP)= -1.662 3 4 178 LOCAL ORBITAL :E1_0002: E( 1)= -0.5889 E(BOTTOM)= -1.053 E(TOP)= -0.125 2 3 173 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6389 E(BOTTOM)= -1.863 E(TOP)= 0.586 1 2 225 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2710113 -2.3445930 -2.3445914 -2.3445914 -1.8866028 :EIG00006: -0.8164147 -0.7296392 -0.7296392 -0.5648209 -0.5648209 :EIG00011: -0.5638832 0.2475061 0.2496762 0.2496762 0.3948513 :EIG00016: 0.3948513 0.4030007 0.4497159 0.4548386 0.4548386 :EIG00021: 0.5211941 0.5218931 0.5218931 0.6791222 0.6791222 :EIG00026: 0.9124042 0.9124042 0.9956053 1.1250711 1.1255518 :EIG00031: 1.1255518 1.5949399 1.7782183 1.7782183 1.7837379 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.64576 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.420219 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1073 6.0411 2.2116 0.0494 0.0000 0.0000 0.0000 0.9705 1.2411 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0052 -4.2161 5.8584 -2.3260 0.0817 -0.7211 0.0073 -0.7180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1021 0.1734 0.1827 0.2435 2.1298 0.3841 0.0420 0.2867 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.876055 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9964 5.6422 0.2057 0.0255 0.0000 0.0000 0.0000 0.0627 0.1430 0.0000 0.0000 0.0000 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: 1.9536 -1.8797 5.4610 -0.5671 0.0082 -0.7285 0.0020 -0.7188 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: 0.0428 0.3493 0.1812 0.3611 0.1976 0.3307 0.0235 0.3120 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.365098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6207 3.7270 0.0133 0.0031 1.1940 2.5330 0.0000 0.0044 0.0007 0.0008 0.0074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5990 -0.7401 0.0187 -1.2847 0.0037 -1.8901 0.0010 -2.3162 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0217 0.2523 3.7083 0.2883 0.0096 0.4179 0.0021 0.3174 :VZZ003: EFG INSIDE SPHERE 3 = 4.684999 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.968613 :SUM : SUM OF EIGENVALUES = -28.359568885 :XSUM : SUM OF EIGENVALUES = -35.014484577 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.20243795521 Phidc= 5.42339486408 Eimp-TrlogGimp= -0.748076944658 Tr(Sigma*G)/2-Phidc= -3.22095690887 = 8.76888733034 sum_i Sigma_oo(i)*n(i)/2= 4.75807324023 *n/2= 4.7557138511 :EORB -0.236735987074 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.333705544 Ry :2S 001: 2S -43.441682556 Ry :2PP001: 2P* -36.473663170 Ry :2P 001: 2P -35.952178403 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.776108708 Ry :2S 002: 2S -157.387054045 Ry :2PP002: 2P* -143.125273559 Ry :2P 002: 2P -138.097270859 Ry :3S 002: 3S -23.386110702 Ry :3PP002: 3P* -18.207331271 Ry :3P 002: 3P -17.436574411 Ry :3DD002: 3D* -8.349745005 Ry :3D 002: 3D -8.215253197 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.562090204 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994591 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.928263 0.000000 9865.804534 9984.732796 :RTO002: 2 163.503552 0.000000 72195.823466 72359.327018 :RTO003: 3 14.997963 0.000000 304.052583 319.050546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5771288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.4202192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8760007 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3650979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96864 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5920729 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4277149 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8803649 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3666158 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0140641 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0039202 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0020565 :DIS : CHARGE DISTANCE ( 0.0140641 for atom 1 spin 1) 0.0048308 :BIG check (qbig,qrms,qtot) 0.469D-02 0.475D-02 0.483D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.332469619965454E-006 5 :PLANE: INTERSTITIAL TOTAL 16.85490 DISTAN 0.342D-01 % :CHARG: CLM CHARGE TOTAL 5.19139 DISTAN 0.716D-01 % :REDuction and DMIX in Broyd: 1.0904 0.2000 :INFO : Dynamic rescale 0.327D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.122D+00 0.200D+00 0.146D+00 0.122D+00 :DIRM : MEMORY 6/8 RESCALE 3.268 RED 0.115 PRED 0.080 NEXT 0.683 :INFO : DMIXM and Projections 0.122D+00 0.683D+00 :DIRP : |BROYD|= 0.168D-01 |PRATT|= 0.903D-02 ANGLE= 66.4 DEGREES :DIRB : |BROYD|= 0.438D-01 |PRATT|= 0.192D-01 ANGLE= 80.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5925241 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4228376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8807629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3679585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.63768899 ------- SrVO3.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.68107E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44316E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56057E+00 :EFG003: EFG = 5.92362 *10**21 V / m**2 V20 TOT/SRF= 5.13000 1.07530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.96181 0.00000 0.00000 -2.96181 0.00000 0.00000 0.00000 -2.96181 0.00000 0.00000 -2.96181 0.00000 0.00000 0.00000 5.92362 0.00000 0.00000 5.92362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2234140E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2234140E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5309533E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5309533E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5719265E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5719265E-03 :DEN : DENSITY INTEGRAL = -3643.73028908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81740 0.00000 -0.81740 v5,v5c,v5x -0.81740 0.00000 -0.81740 :VZERY:v0,v0c,v0x -0.81740 0.00000 -0.81740 v5,v5c,v5x -0.81740 0.00000 -0.81740 :VZERX:v0,v0c,v0x -2.94718 -1.92458 -1.02259 v5,v5c,v5x -3.81446 -2.46723 -1.34724 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3253 E(BOTTOM)= -4.577 E(TOP)= -4.074 2 3 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4104 E(BOTTOM)= -2.799 E(TOP)= -2.021 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.096 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9261 E(BOTTOM)= -2.191 E(TOP)= -1.661 3 4 173 LOCAL ORBITAL :E1_0002: E( 1)= -0.5880 E(BOTTOM)= -1.052 E(TOP)= -0.124 2 3 173 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6382 E(BOTTOM)= -1.863 E(TOP)= 0.587 1 2 224 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2753320 -2.3487338 -2.3487323 -2.3487323 -1.8857428 :EIG00006: -0.8159650 -0.7291817 -0.7291817 -0.5639889 -0.5639889 :EIG00011: -0.5630512 0.2476387 0.2497860 0.2497860 0.3955049 :EIG00016: 0.3955049 0.4038120 0.4499453 0.4552483 0.4552483 :EIG00021: 0.5182662 0.5188985 0.5188985 0.6755756 0.6755756 :EIG00026: 0.9131007 0.9131007 0.9961548 1.1254780 1.1259530 :EIG00031: 1.1259530 1.5938715 1.7786009 1.7786009 1.7840929 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.64311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.437191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1075 6.0416 2.2278 0.0494 0.0000 0.0000 0.0000 0.9785 1.2493 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0053 -4.2202 5.8588 -2.3301 0.0822 -0.7206 0.0074 -0.7175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1022 0.1732 0.1828 0.2431 2.1456 0.3825 0.0421 0.2867 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.875631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9964 5.6420 0.2055 0.0255 0.0000 0.0000 0.0000 0.0626 0.1429 0.0000 0.0000 0.0000 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: 1.9536 -1.8788 5.4607 -0.5663 0.0082 -0.7280 0.0020 -0.7182 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: 0.0428 0.3494 0.1813 0.3613 0.1974 0.3307 0.0235 0.3121 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.359239 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6204 3.7214 0.0133 0.0032 1.1915 2.5299 0.0000 0.0044 0.0007 0.0008 0.0074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5986 -0.7396 0.0187 -1.2838 0.0037 -1.8888 0.0010 -2.3193 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0219 0.2523 3.7027 0.2883 0.0096 0.4163 0.0022 0.3165 :VZZ003: EFG INSIDE SPHERE 3 = 4.740623 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.968170 :SUM : SUM OF EIGENVALUES = -28.384995381 :XSUM : SUM OF EIGENVALUES = -34.991100023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.20243795521 Phidc= 5.42339486408 Eimp-TrlogGimp= -0.748076944658 Tr(Sigma*G)/2-Phidc= -3.22095690887 = 8.76888733034 sum_i Sigma_oo(i)*n(i)/2= 4.75807324023 *n/2= 4.7557138511 :EORB -0.236735987074 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.338507827 Ry :2S 001: 2S -43.446712580 Ry :2PP001: 2P* -36.478674692 Ry :2P 001: 2P -35.957190985 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.775306458 Ry :2S 002: 2S -157.386232623 Ry :2PP002: 2P* -143.124455213 Ry :2P 002: 2P -138.096451989 Ry :3S 002: 3S -23.385263201 Ry :3PP002: 3P* -18.206484027 Ry :3P 002: 3P -17.435726501 Ry :3DD002: 3D* -8.348897667 Ry :3D 002: 3D -8.214405628 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.560687999 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994591 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.952543 0.000000 9865.802586 9984.755129 :RTO002: 2 163.499986 0.000000 72195.825009 72359.324995 :RTO003: 3 14.992494 0.000000 304.052350 319.044844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5776221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.4371908 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8755773 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3592392 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96811 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5925241 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4228376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8807629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3679585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0117615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0041482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0105116 :DIS : CHARGE DISTANCE ( 0.0117615 for atom 1 spin 1) 0.0094889 :BIG check (qbig,qrms,qtot) 0.392D-02 0.698D-02 0.949D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.211694949659727E-006 5 :PLANE: INTERSTITIAL TOTAL 16.85671 DISTAN 0.327D-01 % :CHARG: CLM CHARGE TOTAL 5.19135 DISTAN 0.876D-01 % :REDuction and DMIX in Broyd: 1.0812 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.104D+00 0.200D+00 0.573D+00 0.104D+00 :DIRM : MEMORY 7/8 RESCALE 3.198 RED 1.171 PRED 0.683 NEXT 0.175 :INFO : DMIXM and Projections 0.104D+00 0.175D+00 :DIRP : |BROYD|= 0.437D-01 |PRATT|= 0.719D-02 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.748D-01 |PRATT|= 0.191D-01 ANGLE= 35.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5983564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4239584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8777028 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3666608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.63892402 ------- SrVO3.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.70389E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44327E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56184E+00 :EFG003: EFG = 6.14822 *10**21 V / m**2 V20 TOT/SRF= 5.32451 1.07026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.07411 0.00000 0.00000 -3.07411 0.00000 0.00000 0.00000 -3.07411 0.00000 0.00000 -3.07411 0.00000 0.00000 0.00000 6.14822 0.00000 0.00000 6.14822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2247176E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2247176E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5273394E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5273394E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5654010E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5654010E-03 :DEN : DENSITY INTEGRAL = -3643.67358705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81769 0.00000 -0.81769 v5,v5c,v5x -0.81769 0.00000 -0.81769 :VZERY:v0,v0c,v0x -0.81769 0.00000 -0.81769 v5,v5c,v5x -0.81769 0.00000 -0.81769 :VZERX:v0,v0c,v0x -2.95326 -1.93041 -1.02285 v5,v5c,v5x -3.81721 -2.46847 -1.34874 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3233 E(BOTTOM)= -4.574 E(TOP)= -4.072 2 3 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4084 E(BOTTOM)= -2.797 E(TOP)= -2.019 1 2 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.093 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9275 E(BOTTOM)= -2.192 E(TOP)= -1.663 3 4 174 LOCAL ORBITAL :E1_0002: E( 1)= -0.5892 E(BOTTOM)= -1.053 E(TOP)= -0.126 2 3 173 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6376 E(BOTTOM)= -1.862 E(TOP)= 0.587 1 2 224 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2733086 -2.3467059 -2.3467043 -2.3467043 -1.8870957 :EIG00006: -0.8152632 -0.7284828 -0.7284828 -0.5650447 -0.5650447 :EIG00011: -0.5641073 0.2484221 0.2505761 0.2505761 0.3961161 :EIG00016: 0.3961161 0.4043649 0.4506812 0.4559089 0.4559089 :EIG00021: 0.5201399 0.5207997 0.5207997 0.6774637 0.6774637 :EIG00026: 0.9131196 0.9131196 0.9965633 1.1253100 1.1257849 :EIG00031: 1.1257849 1.5952857 1.7792343 1.7792343 1.7847347 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.64482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.431255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1074 6.0414 2.2221 0.0494 0.0000 0.0000 0.0000 0.9761 1.2461 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0053 -4.2183 5.8588 -2.3281 0.0820 -0.7200 0.0073 -0.7170 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1021 0.1737 0.1827 0.2442 2.1401 0.3839 0.0420 0.2874 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.877050 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9965 5.6429 0.2060 0.0255 0.0000 0.0000 0.0000 0.0628 0.1432 0.0000 0.0000 0.0000 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: 1.9537 -1.8802 5.4622 -0.5673 0.0082 -0.7274 0.0020 -0.7177 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: 0.0428 0.3501 0.1807 0.3621 0.1978 0.3316 0.0235 0.3128 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.361261 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6206 3.7233 0.0133 0.0032 1.1924 2.5310 0.0000 0.0044 0.0007 0.0008 0.0074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5987 -0.7389 0.0186 -1.2863 0.0037 -1.8894 0.0010 -2.3179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0218 0.2530 3.7047 0.2891 0.0096 0.4176 0.0021 0.3176 :VZZ003: EFG INSIDE SPHERE 3 = 4.719819 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.968071 :SUM : SUM OF EIGENVALUES = -28.357553983 :XSUM : SUM OF EIGENVALUES = -34.979757083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.20243795521 Phidc= 5.42339486408 Eimp-TrlogGimp= -0.748076944658 Tr(Sigma*G)/2-Phidc= -3.22095690887 = 8.76888733034 sum_i Sigma_oo(i)*n(i)/2= 4.75807324023 *n/2= 4.7557138511 :EORB -0.236735987074 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.339943228 Ry :2S 001: 2S -43.446360120 Ry :2PP001: 2P* -36.478547664 Ry :2P 001: 2P -35.957047068 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.778879644 Ry :2S 002: 2S -157.389491966 Ry :2PP002: 2P* -143.127766436 Ry :2P 002: 2P -138.099754308 Ry :3S 002: 3S -23.387985398 Ry :3PP002: 3P* -18.209208358 Ry :3P 002: 3P -17.438434992 Ry :3DD002: 3D* -8.351612339 Ry :3D 002: 3D -8.217114543 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.560852799 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994598 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.955242 0.000000 9865.831373 9984.786615 :RTO002: 2 163.547436 0.000000 72195.856676 72359.404113 :RTO003: 3 14.995571 0.000000 304.052673 319.048244 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5761457 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.4312548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8769956 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3612610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96818 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5983564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4239584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8777028 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3666608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016684 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0063266 :DIS : CHARGE DISTANCE ( 0.0063266 for atom 3 spin 1) 0.0050819 :BIG check (qbig,qrms,qtot) 0.211D-02 0.381D-02 0.508D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.033930039254154E-007 5 :PLANE: INTERSTITIAL TOTAL 16.89306 DISTAN 0.133D-01 % :CHARG: CLM CHARGE TOTAL 5.19145 DISTAN 0.473D-01 % :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.320D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.200D+00 0.200D+00 0.521D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.200 RED 0.523 PRED 0.175 NEXT 0.192 :INFO : DMIXM and Projections 0.200D+00 0.192D+00 :DIRP : |BROYD|= 0.188D-01 |PRATT|= 0.564D-02 ANGLE= 77.5 DEGREES :DIRB : |BROYD|= 0.360D-01 |PRATT|= 0.191D-01 ANGLE= 100.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6004545 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4207038 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8775347 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3671024 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.63944153 ------- SrVO3.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.69240E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44394E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56225E+00 :EFG003: EFG = 6.34675 *10**21 V / m**2 V20 TOT/SRF= 5.49645 1.07357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.17338 0.00000 0.00000 -3.17338 0.00000 0.00000 0.00000 -3.17338 0.00000 0.00000 -3.17338 0.00000 0.00000 0.00000 6.34675 0.00000 0.00000 6.34675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2260686E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2260686E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5278606E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5278606E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5619421E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5619421E-03 :DEN : DENSITY INTEGRAL = -3643.65028415 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81779 0.00000 -0.81779 v5,v5c,v5x -0.81779 0.00000 -0.81779 :VZERY:v0,v0c,v0x -0.81779 0.00000 -0.81779 v5,v5c,v5x -0.81779 0.00000 -0.81779 :VZERX:v0,v0c,v0x -2.95304 -1.92966 -1.02338 v5,v5c,v5x -3.82018 -2.47092 -1.34926 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3259 E(BOTTOM)= -4.577 E(TOP)= -4.075 2 3 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4108 E(BOTTOM)= -2.800 E(TOP)= -2.022 1 2 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.095 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9269 E(BOTTOM)= -2.191 E(TOP)= -1.662 3 4 176 LOCAL ORBITAL :E1_0002: E( 1)= -0.5886 E(BOTTOM)= -1.052 E(TOP)= -0.125 2 3 171 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6370 E(BOTTOM)= -1.862 E(TOP)= 0.588 1 2 220 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2759048 -2.3491744 -2.3491728 -2.3491728 -1.8865115 :EIG00006: -0.8149020 -0.7281334 -0.7281334 -0.5644601 -0.5644601 :EIG00011: -0.5635228 0.2485963 0.2507351 0.2507351 0.3965933 :EIG00016: 0.3965933 0.4049361 0.4508777 0.4562149 0.4562149 :EIG00021: 0.5184879 0.5191055 0.5191055 0.6753641 0.6753641 :EIG00026: 0.9137041 0.9137041 0.9970608 1.1256842 1.1261554 :EIG00031: 1.1261554 1.5948318 1.7796065 1.7796065 1.7850914 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.64333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.441637 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1076 6.0417 2.2321 0.0494 0.0000 0.0000 0.0000 0.9809 1.2512 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0053 -4.2208 5.8590 -2.3305 0.0823 -0.7196 0.0074 -0.7166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1022 0.1738 0.1827 0.2439 2.1498 0.3830 0.0421 0.2876 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.876673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9965 5.6427 0.2059 0.0255 0.0000 0.0000 0.0000 0.0628 0.1431 0.0000 0.0000 0.0000 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: 1.9537 -1.8796 5.4620 -0.5668 0.0082 -0.7270 0.0020 -0.7173 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: 0.0428 0.3503 0.1807 0.3623 0.1977 0.3315 0.0235 0.3129 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.358023 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6204 3.7202 0.0133 0.0032 1.1909 2.5293 0.0000 0.0044 0.0007 0.0008 0.0074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5986 -0.7385 0.0186 -1.2858 0.0037 -1.8886 0.0010 -2.3197 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0219 0.2531 3.7016 0.2892 0.0096 0.4167 0.0022 0.3173 :VZZ003: EFG INSIDE SPHERE 3 = 4.756232 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.967943 :SUM : SUM OF EIGENVALUES = -28.369818893 :XSUM : SUM OF EIGENVALUES = -34.962851117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.20243795521 Phidc= 5.42339486408 Eimp-TrlogGimp= -0.748076944658 Tr(Sigma*G)/2-Phidc= -3.22095690887 = 8.76888733034 sum_i Sigma_oo(i)*n(i)/2= 4.75807324023 *n/2= 4.7557138511 :EORB -0.236735987074 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.343389837 Ry :2S 001: 2S -43.449733342 Ry :2PP001: 2P* -36.481939135 Ry :2P 001: 2P -35.960436909 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.778128642 Ry :2S 002: 2S -157.388776421 Ry :2PP002: 2P* -143.127042884 Ry :2P 002: 2P -138.099032099 Ry :3S 002: 3S -23.387379096 Ry :3PP002: 3P* -18.208600452 Ry :3P 002: 3P -17.437829422 Ry :3DD002: 3D* -8.350999877 Ry :3D 002: 3D -8.216502882 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.560217566 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994598 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.972101 0.000000 9865.834021 9984.806122 :RTO002: 2 163.547169 0.000000 72195.851787 72359.398956 :RTO003: 3 14.993489 0.000000 304.052703 319.046192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5756521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.4416375 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8766187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3580227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96798 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6004545 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4207038 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8775347 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3671024 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0162098 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012428 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0105158 :DIS : CHARGE DISTANCE ( 0.0162098 for atom 1 spin 1) 0.0098000 :BIG check (qbig,qrms,qtot) 0.540D-02 0.772D-02 0.980D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.304400242230159E-007 5 :PLANE: INTERSTITIAL TOTAL 16.90298 DISTAN 0.170D-01 % :CHARG: CLM CHARGE TOTAL 5.19145 DISTAN 0.870D-01 % :REDuction and DMIX in Broyd: 1.0806 0.2000 :INFO : Dynamic rescale 0.319D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Bounds 0.111D+00 0.200D+00 0.189D+01 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 3.186 RED 1.799 PRED 0.192 NEXT 0.053 :INFO : DMIXM and Projections 0.111D+00 0.529D-01 :DIRP : |BROYD|= 0.677D-02 |PRATT|= 0.398D-02 ANGLE= 31.6 DEGREES :DIRB : |BROYD|= 0.200D-01 |PRATT|= 0.191D-01 ANGLE= 53.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6016621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4216418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8773831 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3664377 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.64033456 ------- SrVO3.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.70152E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44377E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56230E+00 :EFG003: EFG = 6.29290 *10**21 V / m**2 V20 TOT/SRF= 5.44981 1.07089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.14645 0.00000 0.00000 -3.14645 0.00000 0.00000 0.00000 -3.14645 0.00000 0.00000 -3.14645 0.00000 0.00000 0.00000 6.29290 0.00000 0.00000 6.29290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2258136E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2258136E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5270414E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5270414E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5626015E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5626015E-03 :DEN : DENSITY INTEGRAL = -3643.66993697 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81782 0.00000 -0.81782 v5,v5c,v5x -0.81782 0.00000 -0.81782 :VZERY:v0,v0c,v0x -0.81782 0.00000 -0.81782 v5,v5c,v5x -0.81782 0.00000 -0.81782 :VZERX:v0,v0c,v0x -2.95404 -1.93099 -1.02305 v5,v5c,v5x -3.82017 -2.47080 -1.34937 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3250 E(BOTTOM)= -4.576 E(TOP)= -4.074 2 3 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4100 E(BOTTOM)= -2.799 E(TOP)= -2.021 1 2 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.095 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9269 E(BOTTOM)= -2.191 E(TOP)= -1.662 3 4 175 LOCAL ORBITAL :E1_0002: E( 1)= -0.5887 E(BOTTOM)= -1.052 E(TOP)= -0.125 2 3 167 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6372 E(BOTTOM)= -1.862 E(TOP)= 0.587 1 2 225 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2750244 -2.3483031 -2.3483016 -2.3483016 -1.8865412 :EIG00006: -0.8149991 -0.7282416 -0.7282416 -0.5645110 -0.5645110 :EIG00011: -0.5635737 0.2485980 0.2507426 0.2507426 0.3964127 :EIG00016: 0.3964127 0.4047136 0.4508299 0.4561185 0.4561185 :EIG00021: 0.5191554 0.5197885 0.5197885 0.6761280 0.6761280 :EIG00026: 0.9136312 0.9136312 0.9970055 1.1256741 1.1261465 :EIG00031: 1.1261465 1.5951759 1.7795598 1.7795598 1.7850524 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.374636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1075 6.0416 2.1651 0.0495 0.0000 0.0000 0.0000 0.9828 1.1823 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0053 -4.2200 5.8590 -2.3297 0.0822 -0.7197 0.0073 -0.7168 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1022 0.1757 0.1826 0.2451 2.0830 0.3821 0.0421 0.2876 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.880362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9968 5.6436 0.2082 0.0256 0.0000 0.0000 0.0000 0.0634 0.1449 0.0000 0.0000 0.0000 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: 1.9537 -1.8796 5.4619 -0.5668 0.0082 -0.7271 0.0020 -0.7174 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: 0.0431 0.3527 0.1816 0.3633 0.2001 0.3338 0.0236 0.3129 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.379486 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6206 3.7418 0.0129 0.0031 1.1916 2.5502 0.0000 0.0044 0.0007 0.0008 0.0070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5987 -0.7386 0.0186 -1.2856 0.0037 -1.8890 0.0010 -2.3190 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0220 0.2559 3.7232 0.2900 0.0093 0.4140 0.0021 0.3186 :VZZ003: EFG INSIDE SPHERE 3 = 5.254517 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.968434 :SUM : SUM OF EIGENVALUES = -28.349833318 :XSUM : SUM OF EIGENVALUES = -35.554660281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.27489617874 Phidc= 5.60158494511 Eimp-TrlogGimp= -0.586331564752 Tr(Sigma*G)/2-Phidc= -3.32668876637 = 9.05347300137 sum_i Sigma_oo(i)*n(i)/2= 5.07032860917 *n/2= 5.07137980654 :EORB -0.244507135946 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.342940115 Ry :2S 001: 2S -43.449173025 Ry :2PP001: 2P* -36.481397844 Ry :2P 001: 2P -35.959894087 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.777456429 Ry :2S 002: 2S -157.388230620 Ry :2PP002: 2P* -143.126473823 Ry :2P 002: 2P -138.098466991 Ry :3S 002: 3S -23.387099267 Ry :3PP002: 3P* -18.208318030 Ry :3P 002: 3P -17.437553716 Ry :3DD002: 3D* -8.350714160 Ry :3D 002: 3D -8.216219534 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.560675922 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994597 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.972130 0.000000 9865.836437 9984.808567 :RTO002: 2 163.569704 0.000000 72195.837895 72359.407599 :RTO003: 3 14.997128 0.000000 304.052645 319.049773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5750473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3746363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8803083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3794864 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96845 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6016621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4216418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8773831 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3664377 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0425528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0150621 :DIS : CHARGE DISTANCE ( 0.0425528 for atom 1 spin 1) 0.0178719 :BIG check (qbig,qrms,qtot) 0.142D-01 0.158D-01 0.179D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.585044440825665E-007 5 :PLANE: INTERSTITIAL TOTAL 16.90662 DISTAN 0.258D-01 % :CHARG: CLM CHARGE TOTAL 5.19149 DISTAN 0.184D+00 % :REDuction and DMIX in Broyd: 1.0649 0.2000 :INFO : Dynamic rescale 0.321D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Bounds 0.556D-01 0.200D+00 0.215D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.212 RED 2.090 PRED 0.053 NEXT 0.047 :INFO : DMIXM and Projections 0.556D-01 0.466D-01 :DIRP : |BROYD|= 0.146D-01 |PRATT|= 0.304D-02 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.408D-01 |PRATT|= 0.200D-01 ANGLE= 49.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6015583 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4175114 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8779185 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3676706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.63434428 ------- SrVO3.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.67804E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44453E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56236E+00 :EFG003: EFG = 6.45733 *10**21 V / m**2 V20 TOT/SRF= 5.59221 1.07748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.22866 0.00000 0.00000 -3.22866 0.00000 0.00000 0.00000 -3.22866 0.00000 0.00000 -3.22866 0.00000 0.00000 0.00000 6.45733 0.00000 0.00000 6.45733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2268902E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2268902E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5288462E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5288462E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5601884E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5601884E-03 :DEN : DENSITY INTEGRAL = -3643.62591822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81783 0.00000 -0.81783 v5,v5c,v5x -0.81783 0.00000 -0.81783 :VZERY:v0,v0c,v0x -0.81783 0.00000 -0.81783 v5,v5c,v5x -0.81783 0.00000 -0.81783 :VZERX:v0,v0c,v0x -2.95178 -1.92799 -1.02380 v5,v5c,v5x -3.82238 -2.47297 -1.34942 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3287 E(BOTTOM)= -4.580 E(TOP)= -4.078 2 3 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4136 E(BOTTOM)= -2.802 E(TOP)= -2.025 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.098 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9262 E(BOTTOM)= -2.191 E(TOP)= -1.662 3 4 178 LOCAL ORBITAL :E1_0002: E( 1)= -0.5879 E(BOTTOM)= -1.052 E(TOP)= -0.124 2 3 177 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6367 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 225 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2787421 -2.3518878 -2.3518863 -2.3518863 -1.8858018 :EIG00006: -0.8147532 -0.7279977 -0.7279977 -0.5637907 -0.5637907 :EIG00011: -0.5628535 0.2485651 0.2506886 0.2506886 0.3968539 :EIG00016: 0.3968539 0.4052966 0.4508558 0.4563145 0.4563145 :EIG00021: 0.5165776 0.5171460 0.5171460 0.6730272 0.6730272 :EIG00026: 0.9142081 0.9142081 0.9974069 1.1260220 1.1264899 :EIG00031: 1.1264899 1.5941237 1.7797812 1.7797812 1.7852513 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.66833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.389049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1077 6.0420 2.1789 0.0495 0.0000 0.0000 0.0000 0.9908 1.1881 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0054 -4.2235 5.8593 -2.3332 0.0826 -0.7194 0.0074 -0.7165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1023 0.1757 0.1827 0.2443 2.0963 0.3806 0.0421 0.2875 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.879990 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9968 5.6435 0.2080 0.0255 0.0000 0.0000 0.0000 0.0633 0.1447 0.0000 0.0000 0.0000 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: 1.9537 -1.8789 5.4617 -0.5661 0.0082 -0.7268 0.0020 -0.7171 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: 0.0431 0.3527 0.1818 0.3634 0.1999 0.3336 0.0236 0.3130 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.374944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6204 3.7375 0.0130 0.0031 1.1895 2.5479 0.0000 0.0044 0.0007 0.0008 0.0070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5984 -0.7384 0.0186 -1.2848 0.0037 -1.8877 0.0010 -2.3217 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0221 0.2564 3.7189 0.2899 0.0093 0.4126 0.0021 0.3176 :VZZ003: EFG INSIDE SPHERE 3 = 5.305649 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.969351 :SUM : SUM OF EIGENVALUES = -28.374161764 :XSUM : SUM OF EIGENVALUES = -35.536840334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.27489617874 Phidc= 5.60158494511 Eimp-TrlogGimp= -0.586331564752 Tr(Sigma*G)/2-Phidc= -3.32668876637 = 9.05347300137 sum_i Sigma_oo(i)*n(i)/2= 5.07032860917 *n/2= 5.07137980654 :EORB -0.244507135946 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.346549609 Ry :2S 001: 2S -43.453107036 Ry :2PP001: 2P* -36.485295018 Ry :2P 001: 2P -35.963793856 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.777199341 Ry :2S 002: 2S -157.387875934 Ry :2PP002: 2P* -143.126136901 Ry :2P 002: 2P -138.098127053 Ry :3S 002: 3S -23.386547458 Ry :3PP002: 3P* -18.207768258 Ry :3P 002: 3P -17.436999047 Ry :3DD002: 3D* -8.350167060 Ry :3D 002: 3D -8.215670715 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559747981 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994597 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.989089 0.000000 9865.832043 9984.821132 :RTO002: 2 163.569260 0.000000 72195.848222 72359.417482 :RTO003: 3 14.993223 0.000000 304.052777 319.046001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5755618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3890490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8799360 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3749435 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96938 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6015583 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4175114 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8779185 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3676706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0267581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018978 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0083911 :DIS : CHARGE DISTANCE ( 0.0267581 for atom 1 spin 1) 0.0107659 :BIG check (qbig,qrms,qtot) 0.892D-02 0.965D-02 0.108D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.754116154780742E-007 5 :PLANE: INTERSTITIAL TOTAL 16.90520 DISTAN 0.155D-01 % :CHARG: CLM CHARGE TOTAL 5.19143 DISTAN 0.114D+00 % :REDuction and DMIX in Broyd: 1.0787 0.2000 :INFO : Dynamic rescale 0.336D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Bounds 0.898D-01 0.200D+00 0.331D+01 0.898D-01 :DIRM : MEMORY 8/8 RESCALE 3.360 RED 0.619 PRED 0.047 NEXT 0.030 :INFO : DMIXM and Projections 0.898D-01 0.302D-01 :DIRP : |BROYD|= 0.941D-02 |PRATT|= 0.310D-02 ANGLE= 146.3 DEGREES :DIRB : |BROYD|= 0.233D-01 |PRATT|= 0.200D-01 ANGLE= 126.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6013057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4197359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8777860 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3670575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.63440647 ------- SrVO3.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.69066E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44407E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56228E+00 :EFG003: EFG = 6.35633 *10**21 V / m**2 V20 TOT/SRF= 5.50474 1.07378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.17817 0.00000 0.00000 -3.17817 0.00000 0.00000 0.00000 -3.17817 0.00000 0.00000 -3.17817 0.00000 0.00000 0.00000 6.35633 0.00000 0.00000 6.35633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2262593E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2262593E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5280251E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5280251E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5618358E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5618358E-03 :DEN : DENSITY INTEGRAL = -3643.66249078 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81781 0.00000 -0.81781 v5,v5c,v5x -0.81781 0.00000 -0.81781 :VZERY:v0,v0c,v0x -0.81781 0.00000 -0.81781 v5,v5c,v5x -0.81781 0.00000 -0.81781 :VZERX:v0,v0c,v0x -2.95275 -1.92943 -1.02331 v5,v5c,v5x -3.82101 -2.47167 -1.34933 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3267 E(BOTTOM)= -4.578 E(TOP)= -4.076 2 3 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4116 E(BOTTOM)= -2.800 E(TOP)= -2.023 1 2 159 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.096 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9265 E(BOTTOM)= -2.191 E(TOP)= -1.662 3 4 177 LOCAL ORBITAL :E1_0002: E( 1)= -0.5882 E(BOTTOM)= -1.052 E(TOP)= -0.125 2 3 173 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6370 E(BOTTOM)= -1.862 E(TOP)= 0.588 1 2 224 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2767435 -2.3499610 -2.3499594 -2.3499594 -1.8860935 :EIG00006: -0.8148829 -0.7281224 -0.7281224 -0.5641005 -0.5641005 :EIG00011: -0.5631632 0.2485882 0.2507237 0.2507237 0.3966137 :EIG00016: 0.3966137 0.4049801 0.4508555 0.4562220 0.4562220 :EIG00021: 0.5179499 0.5185534 0.5185534 0.6746938 0.6746938 :EIG00026: 0.9138962 0.9138962 0.9971832 1.1258518 1.1263222 :EIG00031: 1.1263222 1.5946706 1.7796593 1.7796593 1.7851410 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.66963 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.381255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1076 6.0418 2.1715 0.0495 0.0000 0.0000 0.0000 0.9865 1.1850 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0054 -4.2216 5.8591 -2.3313 0.0824 -0.7196 0.0074 -0.7166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1022 0.1763 0.1827 0.2447 2.0891 0.3811 0.0421 0.2876 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.880280 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9968 5.6436 0.2081 0.0255 0.0000 0.0000 0.0000 0.0633 0.1448 0.0000 0.0000 0.0000 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: 1.9537 -1.8792 5.4619 -0.5664 0.0082 -0.7270 0.0020 -0.7172 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: 0.0431 0.3527 0.1817 0.3634 0.2000 0.3339 0.0236 0.3131 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.377296 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6205 3.7397 0.0130 0.0031 1.1906 2.5491 0.0000 0.0044 0.0007 0.0008 0.0070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5985 -0.7385 0.0186 -1.2851 0.0037 -1.8884 0.0010 -2.3202 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0220 0.2563 3.7211 0.2900 0.0093 0.4133 0.0021 0.3178 :VZZ003: EFG INSIDE SPHERE 3 = 5.278618 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.968741 :SUM : SUM OF EIGENVALUES = -28.360434405 :XSUM : SUM OF EIGENVALUES = -35.545455570 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.27489617874 Phidc= 5.60158494511 Eimp-TrlogGimp= -0.586331564752 Tr(Sigma*G)/2-Phidc= -3.32668876637 = 9.05347300137 sum_i Sigma_oo(i)*n(i)/2= 5.07032860917 *n/2= 5.07137980654 :EORB -0.244507135946 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.344389573 Ry :2S 001: 2S -43.450912657 Ry :2PP001: 2P* -36.483104088 Ry :2P 001: 2P -35.961602728 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.776829864 Ry :2S 002: 2S -157.387624885 Ry :2PP002: 2P* -143.125864794 Ry :2P 002: 2P -138.097858534 Ry :3S 002: 3S -23.386528504 Ry :3PP002: 3P* -18.207747268 Ry :3P 002: 3P -17.436984100 Ry :3DD002: 3D* -8.350144594 Ry :3D 002: 3D -8.215650388 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.560119291 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994596 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.979735 0.000000 9865.832331 9984.812066 :RTO002: 2 163.564507 0.000000 72195.835712 72359.400218 :RTO003: 3 14.995045 0.000000 304.052520 319.047565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5755392 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3812548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8802257 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3772956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96891 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6013057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4197359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8777860 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3670575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0352860 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012554 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0116946 :DIS : CHARGE DISTANCE ( 0.0352860 for atom 1 spin 1) 0.0143251 :BIG check (qbig,qrms,qtot) 0.118D-01 0.129D-01 0.143D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.207014580980221E-007 5 :PLANE: INTERSTITIAL TOTAL 16.90431 DISTAN 0.213D-01 % :CHARG: CLM CHARGE TOTAL 5.19147 DISTAN 0.151D+00 % :REDuction and DMIX in Broyd: 1.0718 0.2000 :INFO : Dynamic rescale 0.355D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Bounds 0.675D-01 0.200D+00 0.447D+01 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 3.549 RED 1.330 PRED 0.030 NEXT 0.022 :INFO : DMIXM and Projections 0.675D-01 0.224D-01 :DIRP : |BROYD|= 0.353D-03 |PRATT|= 0.338D-02 ANGLE= 78.8 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.200D-01 ANGLE= 67.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6013014 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4196796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8778115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3670692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.63441348 ------- SrVO3.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.69064E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44408E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56229E+00 :EFG003: EFG = 6.35817 *10**21 V / m**2 V20 TOT/SRF= 5.50634 1.07375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.17909 0.00000 0.00000 -3.17909 0.00000 0.00000 0.00000 -3.17909 0.00000 0.00000 -3.17909 0.00000 0.00000 0.00000 6.35817 0.00000 0.00000 6.35817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2262853E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2262853E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5280493E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5280493E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5618124E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5618124E-03 :DEN : DENSITY INTEGRAL = -3643.66612997 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81781 0.00000 -0.81781 v5,v5c,v5x -0.81781 0.00000 -0.81781 :VZERY:v0,v0c,v0x -0.81781 0.00000 -0.81781 v5,v5c,v5x -0.81781 0.00000 -0.81781 :VZERX:v0,v0c,v0x -2.95272 -1.92942 -1.02330 v5,v5c,v5x -3.82104 -2.47170 -1.34934 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3267 E(BOTTOM)= -4.578 E(TOP)= -4.076 2 3 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4117 E(BOTTOM)= -2.800 E(TOP)= -2.023 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.096 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9264 E(BOTTOM)= -2.191 E(TOP)= -1.662 3 4 177 LOCAL ORBITAL :E1_0002: E( 1)= -0.5882 E(BOTTOM)= -1.052 E(TOP)= -0.124 2 3 181 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6370 E(BOTTOM)= -1.862 E(TOP)= 0.588 1 2 219 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2767788 -2.3499936 -2.3499921 -2.3499921 -1.8860533 :EIG00006: -0.8148680 -0.7281066 -0.7281066 -0.5640677 -0.5640677 :EIG00011: -0.5631304 0.2486012 0.2507365 0.2507365 0.3966278 :EIG00016: 0.3966278 0.4049958 0.4508700 0.4562385 0.4562385 :EIG00021: 0.5179296 0.5185321 0.5185321 0.6746676 0.6746676 :EIG00026: 0.9139102 0.9139102 0.9971961 1.1258665 1.1263367 :EIG00031: 1.1263367 1.5946688 1.7796729 1.7796729 1.7851543 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.66961 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.381440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1076 6.0418 2.1716 0.0495 0.0000 0.0000 0.0000 0.9866 1.1851 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0054 -4.2216 5.8591 -2.3314 0.0824 -0.7195 0.0074 -0.7166 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1022 0.1763 0.1827 0.2447 2.0893 0.3812 0.0421 0.2876 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.880162 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9968 5.6435 0.2081 0.0255 0.0000 0.0000 0.0000 0.0633 0.1448 0.0000 0.0000 0.0000 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: 1.9537 -1.8792 5.4618 -0.5664 0.0082 -0.7269 0.0020 -0.7172 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: 0.0431 0.3527 0.1817 0.3634 0.2000 0.3339 0.0236 0.3131 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.377220 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6205 3.7397 0.0130 0.0031 1.1906 2.5491 0.0000 0.0044 0.0007 0.0008 0.0070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5985 -0.7385 0.0186 -1.2850 0.0037 -1.8884 0.0010 -2.3203 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0220 0.2563 3.7211 0.2900 0.0093 0.4133 0.0021 0.3179 :VZZ003: EFG INSIDE SPHERE 3 = 5.279474 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.968755 :SUM : SUM OF EIGENVALUES = -28.360143327 :XSUM : SUM OF EIGENVALUES = -35.544643973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.27489617874 Phidc= 5.60158494511 Eimp-TrlogGimp= -0.586331564752 Tr(Sigma*G)/2-Phidc= -3.32668876637 = 9.05347300137 sum_i Sigma_oo(i)*n(i)/2= 5.07032860917 *n/2= 5.07137980654 :EORB -0.244507135946 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.344403819 Ry :2S 001: 2S -43.450954387 Ry :2PP001: 2P* -36.483142982 Ry :2P 001: 2P -35.961641820 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.776662723 Ry :2S 002: 2S -157.387479245 Ry :2PP002: 2P* -143.125715313 Ry :2P 002: 2P -138.097709708 Ry :3S 002: 3S -23.386425921 Ry :3PP002: 3P* -18.207644321 Ry :3P 002: 3P -17.436882284 Ry :3DD002: 3D* -8.350041396 Ry :3D 002: 3D -8.215547591 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.560065522 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994596 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.980308 0.000000 9865.831979 9984.812287 :RTO002: 2 163.563200 0.000000 72195.833393 72359.396594 :RTO003: 3 14.994919 0.000000 304.052460 319.047380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5756014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3814400 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8801076 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3772198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96881 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6013014 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4196796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8778115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3670692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0350393 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010997 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0115573 :DIS : CHARGE DISTANCE ( 0.0350393 for atom 1 spin 1) 0.0141622 :BIG check (qbig,qrms,qtot) 0.117D-01 0.128D-01 0.142D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.186574718400611E-007 5 :PLANE: INTERSTITIAL TOTAL 16.90436 DISTAN 0.213D-01 % :CHARG: CLM CHARGE TOTAL 5.19148 DISTAN 0.150D+00 % :REDuction and DMIX in Broyd: 1.0721 0.2000 :INFO : Dynamic rescale 0.359D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Bounds 0.680D-01 0.200D+00 0.105D+01 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 3.589 RED 0.993 PRED 0.022 NEXT 0.095 :INFO : DMIXM and Projections 0.680D-01 0.950D-01 :DIRP : |BROYD|= 0.196D-01 |PRATT|= 0.344D-02 ANGLE= 53.4 DEGREES :DIRB : |BROYD|= 0.317D-01 |PRATT|= 0.201D-01 ANGLE= 63.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6033631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4177088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8772966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3672105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.63441736 ------- SrVO3.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.68604E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44452E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56273E+00 :EFG003: EFG = 6.52232 *10**21 V / m**2 V20 TOT/SRF= 5.64849 1.07523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.26116 0.00000 0.00000 -3.26116 0.00000 0.00000 0.00000 -3.26116 0.00000 0.00000 -3.26116 0.00000 0.00000 0.00000 6.52232 0.00000 0.00000 6.52232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2274143E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2274143E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5279918E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5279918E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5589527E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5589527E-03 :DEN : DENSITY INTEGRAL = -3643.64748757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81790 0.00000 -0.81790 v5,v5c,v5x -0.81790 0.00000 -0.81790 :VZERY:v0,v0c,v0x -0.81790 0.00000 -0.81790 v5,v5c,v5x -0.81790 0.00000 -0.81790 :VZERX:v0,v0c,v0x -2.95335 -1.92967 -1.02367 v5,v5c,v5x -3.82328 -2.47339 -1.34988 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3281 E(BOTTOM)= -4.579 E(TOP)= -4.077 2 3 150 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4130 E(BOTTOM)= -2.801 E(TOP)= -2.024 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.097 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9262 E(BOTTOM)= -2.191 E(TOP)= -1.662 3 4 177 LOCAL ORBITAL :E1_0002: E( 1)= -0.5880 E(BOTTOM)= -1.052 E(TOP)= -0.124 2 3 178 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6365 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2781547 -2.3512896 -2.3512880 -2.3512880 -1.8858430 :EIG00006: -0.8145239 -0.7277689 -0.7277689 -0.5638207 -0.5638207 :EIG00011: -0.5628835 0.2488325 0.2509590 0.2509590 0.3970348 :EIG00016: 0.3970348 0.4054585 0.4511087 0.4565428 0.4565428 :EIG00021: 0.5171365 0.5177127 0.5177127 0.6735850 0.6735850 :EIG00026: 0.9142941 0.9142941 0.9975778 1.1260908 1.1265588 :EIG00031: 1.1265588 1.5945699 1.7800085 1.7800085 1.7854809 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.66886 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.387475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1077 6.0419 2.1774 0.0495 0.0000 0.0000 0.0000 0.9901 1.1874 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0054 -4.2230 5.8593 -2.3326 0.0826 -0.7192 0.0074 -0.7163 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1023 0.1769 0.1827 0.2447 2.0949 0.3810 0.0421 0.2878 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.880238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9968 5.6436 0.2081 0.0255 0.0000 0.0000 0.0000 0.0633 0.1448 0.0000 0.0000 0.0000 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: 1.9537 -1.8790 5.4619 -0.5661 0.0082 -0.7266 0.0020 -0.7169 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: 0.0431 0.3529 0.1817 0.3637 0.2000 0.3338 0.0236 0.3133 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.375452 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6205 3.7380 0.0130 0.0031 1.1897 2.5482 0.0000 0.0044 0.0007 0.0008 0.0070 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5984 -0.7381 0.0186 -1.2850 0.0037 -1.8879 0.0010 -2.3212 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0221 0.2567 3.7194 0.2902 0.0093 0.4130 0.0021 0.3178 :VZZ003: EFG INSIDE SPHERE 3 = 5.302204 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.969257 :SUM : SUM OF EIGENVALUES = -28.363218283 :XSUM : SUM OF EIGENVALUES = -35.530647856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.27489617874 Phidc= 5.60158494511 Eimp-TrlogGimp= -0.586331564752 Tr(Sigma*G)/2-Phidc= -3.32668876637 = 9.05347300137 sum_i Sigma_oo(i)*n(i)/2= 5.07032860917 *n/2= 5.07137980654 :EORB -0.244507135946 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.346622520 Ry :2S 001: 2S -43.452961665 Ry :2PP001: 2P* -36.485182643 Ry :2P 001: 2P -35.963678892 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.776588057 Ry :2S 002: 2S -157.387392759 Ry :2PP002: 2P* -143.125629361 Ry :2P 002: 2P -138.097623647 Ry :3S 002: 3S -23.386353581 Ry :3PP002: 3P* -18.207571176 Ry :3P 002: 3P -17.436809004 Ry :3DD002: 3D* -8.349964157 Ry :3D 002: 3D -8.215470268 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559614520 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994596 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.990824 0.000000 9865.836327 9984.827151 :RTO002: 2 163.569169 0.000000 72195.833582 72359.402751 :RTO003: 3 14.993806 0.000000 304.052461 319.046267 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5753171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3874747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8801841 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3754522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96933 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6033631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4177088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8772966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3672105 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0276833 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0093936 :DIS : CHARGE DISTANCE ( 0.0276833 for atom 1 spin 1) 0.0114883 :BIG check (qbig,qrms,qtot) 0.923D-02 0.102D-01 0.115D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.976586434847837E-007 5 :PLANE: INTERSTITIAL TOTAL 16.91534 DISTAN 0.161D-01 % :CHARG: CLM CHARGE TOTAL 5.19150 DISTAN 0.120D+00 % :REDuction and DMIX in Broyd: 1.0773 0.2000 :INFO : Dynamic rescale 0.361D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Bounds 0.853D-01 0.200D+00 0.908D+00 0.853D-01 :DIRM : MEMORY 8/8 RESCALE 3.614 RED 0.797 PRED 0.095 NEXT 0.110 :INFO : DMIXM and Projections 0.853D-01 0.110D+00 :DIRP : |BROYD|= 0.500D-02 |PRATT|= 0.329D-02 ANGLE= 51.5 DEGREES :DIRB : |BROYD|= 0.114D-01 |PRATT|= 0.201D-01 ANGLE= 61.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6033645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4170263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8777630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3672821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.63462804 ------- SrVO3.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.68168E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44464E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56262E+00 :EFG003: EFG = 6.54297 *10**21 V / m**2 V20 TOT/SRF= 5.66638 1.07611 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.27148 0.00000 0.00000 -3.27148 0.00000 0.00000 0.00000 -3.27148 0.00000 0.00000 -3.27148 0.00000 0.00000 0.00000 6.54297 0.00000 0.00000 6.54297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2276099E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2276099E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5285916E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5285916E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5606304E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5606304E-03 :DEN : DENSITY INTEGRAL = -3643.66221967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81789 0.00000 -0.81789 v5,v5c,v5x -0.81789 0.00000 -0.81789 :VZERY:v0,v0c,v0x -0.81789 0.00000 -0.81789 v5,v5c,v5x -0.81789 0.00000 -0.81789 :VZERX:v0,v0c,v0x -2.95249 -1.92883 -1.02366 v5,v5c,v5x -3.82354 -2.47372 -1.34982 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3287 E(BOTTOM)= -4.580 E(TOP)= -4.078 2 3 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4136 E(BOTTOM)= -2.802 E(TOP)= -2.025 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.098 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9258 E(BOTTOM)= -2.190 E(TOP)= -1.661 3 4 181 LOCAL ORBITAL :E1_0002: E( 1)= -0.5876 E(BOTTOM)= -1.051 E(TOP)= -0.124 2 3 178 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6366 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 221 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2787734 -2.3518894 -2.3518879 -2.3518879 -1.8854357 :EIG00006: -0.8146240 -0.7278802 -0.7278802 -0.5634761 -0.5634761 :EIG00011: -0.5625389 0.2487051 0.2508282 0.2508282 0.3969590 :EIG00016: 0.3969590 0.4053998 0.4509720 0.4564287 0.4564287 :EIG00021: 0.5166728 0.5172397 0.5172397 0.6730357 0.6730357 :EIG00026: 0.9144311 0.9144311 0.9976100 1.1262330 1.1267006 :EIG00031: 1.1267006 1.5943273 1.7799552 1.7799552 1.7854258 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68000 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.348567 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1077 6.0421 2.1383 0.0495 0.0000 0.0000 0.0000 1.0745 1.0638 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0054 -4.2235 5.8593 -2.3332 0.0826 -0.7193 0.0074 -0.7164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1023 0.1788 0.1828 0.2460 2.0557 0.3796 0.0422 0.2881 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9970 5.6440 0.2089 0.0255 0.0000 0.0000 0.0000 0.0638 0.1450 0.0000 0.0000 0.0000 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: 1.9537 -1.8785 5.4616 -0.5658 0.0082 -0.7267 0.0020 -0.7169 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: 0.0434 0.3535 0.1825 0.3643 0.2007 0.3345 0.0235 0.3132 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.391317 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6220 3.7524 0.0129 0.0031 1.1900 2.5624 0.0000 0.0051 0.0006 0.0008 0.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5984 -0.7382 0.0186 -1.2843 0.0037 -1.8876 0.0010 -2.3217 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0236 0.2714 3.7338 0.2908 0.0092 0.4119 0.0021 0.3167 :VZZ003: EFG INSIDE SPHERE 3 = 5.660668 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.967465 :SUM : SUM OF EIGENVALUES = -28.345847896 :XSUM : SUM OF EIGENVALUES = -35.801628285 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.39279841983 Phidc= 5.80182585886 Eimp-TrlogGimp= -0.569780000666 Tr(Sigma*G)/2-Phidc= -3.40902743903 = 9.38481146274 sum_i Sigma_oo(i)*n(i)/2= 5.44703254489 *n/2= 5.4449041825 :EORB -0.250558917295 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.346680190 Ry :2S 001: 2S -43.453393744 Ry :2PP001: 2P* -36.485570717 Ry :2P 001: 2P -35.964070188 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.775502427 Ry :2S 002: 2S -157.386411423 Ry :2PP002: 2P* -143.124629488 Ry :2P 002: 2P -138.096626941 Ry :3S 002: 3S -23.385583099 Ry :3PP002: 3P* -18.206799164 Ry :3P 002: 3P -17.436042720 Ry :3DD002: 3D* -8.349191855 Ry :3D 002: 3D -8.214700008 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559701492 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994595 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.992722 0.000000 9865.830802 9984.823524 :RTO002: 2 163.580924 0.000000 72195.822088 72359.403012 :RTO003: 3 15.017006 0.000000 304.052462 319.069468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5633767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3485666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8815673 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3913167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96746 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6033645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4170263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8777630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3672821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0561762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0277816 :DIS : CHARGE DISTANCE ( 0.0561762 for atom 1 spin 1) 0.0282933 :BIG check (qbig,qrms,qtot) 0.187D-01 0.234D-01 0.283D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.799809448305472E-006 5 :PLANE: INTERSTITIAL TOTAL 16.91190 DISTAN 0.648D-01 % :CHARG: CLM CHARGE TOTAL 5.19150 DISTAN 0.309D+00 % :REDuction and DMIX in Broyd: 1.0450 0.2000 :INFO : Dynamic rescale 0.388D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Bounds 0.427D-01 0.200D+00 0.227D+01 0.427D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 2.637 PRED 0.110 NEXT 0.044 :INFO : DMIXM and Projections 0.427D-01 0.441D-01 :DIRP : |BROYD|= 0.113D-01 |PRATT|= 0.709D-02 ANGLE= 154.2 DEGREES :DIRB : |BROYD|= 0.282D-01 |PRATT|= 0.265D-01 ANGLE= 148.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6028265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4199688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8770674 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3667124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61790280 ------- SrVO3.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.69652E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44411E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56264E+00 :EFG003: EFG = 6.44038 *10**21 V / m**2 V20 TOT/SRF= 5.57753 1.07232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.22019 0.00000 0.00000 -3.22019 0.00000 0.00000 0.00000 -3.22019 0.00000 0.00000 -3.22019 0.00000 0.00000 0.00000 6.44038 0.00000 0.00000 6.44038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2268216E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2268216E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5272741E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5272741E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5607475E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5607475E-03 :DEN : DENSITY INTEGRAL = -3643.66486626 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81788 0.00000 -0.81788 v5,v5c,v5x -0.81788 0.00000 -0.81788 :VZERY:v0,v0c,v0x -0.81788 0.00000 -0.81788 v5,v5c,v5x -0.81788 0.00000 -0.81788 :VZERX:v0,v0c,v0x -2.95424 -1.93090 -1.02335 v5,v5c,v5x -3.82179 -2.47200 -1.34978 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3261 E(BOTTOM)= -4.577 E(TOP)= -4.075 2 3 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4110 E(BOTTOM)= -2.800 E(TOP)= -2.022 1 2 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.095 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9267 E(BOTTOM)= -2.191 E(TOP)= -1.662 3 4 172 LOCAL ORBITAL :E1_0002: E( 1)= -0.5884 E(BOTTOM)= -1.052 E(TOP)= -0.125 2 3 174 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6368 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2761523 -2.3493726 -2.3493710 -2.3493710 -1.8863070 :EIG00006: -0.8146773 -0.7279182 -0.7279182 -0.5642625 -0.5642625 :EIG00011: -0.5633252 0.2488150 0.2509522 0.2509522 0.3967973 :EIG00016: 0.3967973 0.4051471 0.4510737 0.4564185 0.4564185 :EIG00021: 0.5184843 0.5190962 0.5190962 0.6752292 0.6752292 :EIG00026: 0.9139481 0.9139481 0.9973239 1.1258672 1.1263376 :EIG00031: 1.1263376 1.5950656 1.7798552 1.7798552 1.7853391 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68179 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.340259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1076 6.0419 2.1304 0.0495 0.0000 0.0000 0.0000 1.0695 1.0609 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0053 -4.2210 5.8591 -2.3307 0.0823 -0.7194 0.0074 -0.7165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1022 0.1793 0.1827 0.2462 2.0480 0.3814 0.0421 0.2883 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.882276 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6444 0.2091 0.0255 0.0000 0.0000 0.0000 0.0639 0.1452 0.0000 0.0000 0.0000 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: 1.9537 -1.8794 5.4621 -0.5666 0.0082 -0.7268 0.0020 -0.7170 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: 0.0434 0.3536 0.1823 0.3641 0.2010 0.3347 0.0236 0.3132 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.393933 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6221 3.7549 0.0129 0.0031 1.1913 2.5636 0.0000 0.0051 0.0006 0.0008 0.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5985 -0.7383 0.0186 -1.2855 0.0037 -1.8885 0.0010 -2.3198 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0236 0.2730 3.7363 0.2909 0.0092 0.4141 0.0021 0.3174 :VZZ003: EFG INSIDE SPHERE 3 = 5.617910 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.967699 :SUM : SUM OF EIGENVALUES = -28.328003145 :XSUM : SUM OF EIGENVALUES = -35.813945188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.39279841983 Phidc= 5.80182585886 Eimp-TrlogGimp= -0.569780000666 Tr(Sigma*G)/2-Phidc= -3.40902743903 = 9.38481146274 sum_i Sigma_oo(i)*n(i)/2= 5.44703254489 *n/2= 5.4449041825 :EORB -0.250558917295 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.344383330 Ry :2S 001: 2S -43.450599138 Ry :2PP001: 2P* -36.482830070 Ry :2P 001: 2P -35.961325744 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.777160134 Ry :2S 002: 2S -157.387950595 Ry :2PP002: 2P* -143.126190056 Ry :2P 002: 2P -138.098183857 Ry :3S 002: 3S -23.386874558 Ry :3PP002: 3P* -18.208092509 Ry :3P 002: 3P -17.437329418 Ry :3DD002: 3D* -8.350486120 Ry :3D 002: 3D -8.215991902 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.560090904 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994597 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.979852 0.000000 9865.837404 9984.817256 :RTO002: 2 163.594779 0.000000 72195.835411 72359.430190 :RTO003: 3 15.019002 0.000000 304.052470 319.071472 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5634956 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3402593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3939334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96778 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6028265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4199688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8770674 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3667124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0659847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028860 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0314484 :DIS : CHARGE DISTANCE ( 0.0659847 for atom 1 spin 1) 0.0326432 :BIG check (qbig,qrms,qtot) 0.220D-01 0.271D-01 0.326D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.608187707919877E-006 5 :PLANE: INTERSTITIAL TOTAL 16.91338 DISTAN 0.700D-01 % :CHARG: CLM CHARGE TOTAL 5.19151 DISTAN 0.349D+00 % :REDuction and DMIX in Broyd: 1.0368 0.2000 :INFO : Dynamic rescale 0.408D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Bounds 0.380D-01 0.200D+00 0.280D+01 0.380D-01 :DIRM : MEMORY 8/8 RESCALE 4.081 RED 1.123 PRED 0.044 NEXT 0.036 :INFO : DMIXM and Projections 0.380D-01 0.357D-01 :DIRP : |BROYD|= 0.163D-01 |PRATT|= 0.718D-02 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.403D-01 |PRATT|= 0.266D-01 ANGLE= 31.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6035876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4156678 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8781436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3675337 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61738649 ------- SrVO3.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.67426E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44489E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56256E+00 :EFG003: EFG = 6.57217 *10**21 V / m**2 V20 TOT/SRF= 5.69166 1.07806 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.28608 0.00000 0.00000 -3.28608 0.00000 0.00000 0.00000 -3.28608 0.00000 0.00000 -3.28608 0.00000 0.00000 0.00000 6.57217 0.00000 0.00000 6.57217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2278320E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2278320E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5292002E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5292002E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5607732E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5607732E-03 :DEN : DENSITY INTEGRAL = -3643.65242453 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81789 0.00000 -0.81789 v5,v5c,v5x -0.81789 0.00000 -0.81789 :VZERY:v0,v0c,v0x -0.81789 0.00000 -0.81789 v5,v5c,v5x -0.81789 0.00000 -0.81789 :VZERX:v0,v0c,v0x -2.95155 -1.92775 -1.02380 v5,v5c,v5x -3.82428 -2.47450 -1.34977 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3300 E(BOTTOM)= -4.581 E(TOP)= -4.079 2 3 149 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4148 E(BOTTOM)= -2.803 E(TOP)= -2.026 1 2 152 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.099 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9254 E(BOTTOM)= -2.190 E(TOP)= -1.661 3 4 179 LOCAL ORBITAL :E1_0002: E( 1)= -0.5872 E(BOTTOM)= -1.051 E(TOP)= -0.123 2 3 171 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6366 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 219 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2800802 -2.3531456 -2.3531441 -2.3531441 -1.8850582 :EIG00006: -0.8146624 -0.7279286 -0.7279286 -0.5631333 -0.5631333 :EIG00011: -0.5621962 0.2485923 0.2507085 0.2507085 0.3969709 :EIG00016: 0.3969709 0.4054554 0.4508537 0.4563655 0.4563655 :EIG00021: 0.5157555 0.5162996 0.5162996 0.6719369 0.6719369 :EIG00026: 0.9146334 0.9146334 0.9977050 1.1263807 1.1268471 :EIG00031: 1.1268471 1.5939250 1.7799463 1.7799463 1.7854112 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67909 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.352527 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1078 6.0422 2.1421 0.0495 0.0000 0.0000 0.0000 1.0768 1.0653 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0054 -4.2248 5.8595 -2.3345 0.0827 -0.7193 0.0074 -0.7164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1023 0.1787 0.1828 0.2456 2.0593 0.3789 0.0422 0.2876 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9970 5.6440 0.2087 0.0255 0.0000 0.0000 0.0000 0.0638 0.1449 0.0000 0.0000 0.0000 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: 1.9537 -1.8782 5.4615 -0.5654 0.0082 -0.7267 0.0020 -0.7169 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: 0.0434 0.3534 0.1826 0.3642 0.2005 0.3345 0.0235 0.3131 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.390149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6220 3.7513 0.0129 0.0031 1.1893 2.5619 0.0000 0.0051 0.0006 0.0008 0.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5983 -0.7383 0.0186 -1.2837 0.0037 -1.8873 0.0010 -2.3226 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0237 0.2709 3.7326 0.2907 0.0092 0.4110 0.0021 0.3163 :VZZ003: EFG INSIDE SPHERE 3 = 5.681659 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.967402 :SUM : SUM OF EIGENVALUES = -28.356601831 :XSUM : SUM OF EIGENVALUES = -35.798235626 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.39279841983 Phidc= 5.80182585886 Eimp-TrlogGimp= -0.569780000666 Tr(Sigma*G)/2-Phidc= -3.40902743903 = 9.38481146274 sum_i Sigma_oo(i)*n(i)/2= 5.44703254489 *n/2= 5.4449041825 :EORB -0.250558917295 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.347895170 Ry :2S 001: 2S -43.454817714 Ry :2PP001: 2P* -36.486972274 Ry :2P 001: 2P -35.965473308 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.774950713 Ry :2S 002: 2S -157.385880305 Ry :2PP002: 2P* -143.124094742 Ry :2P 002: 2P -138.096092816 Ry :3S 002: 3S -23.385094295 Ry :3PP002: 3P* -18.206310180 Ry :3P 002: 3P -17.435554969 Ry :3DD002: 3D* -8.348703326 Ry :3D 002: 3D -8.214211928 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559652215 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994594 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.998978 0.000000 9865.828066 9984.827044 :RTO002: 2 163.575487 0.000000 72195.819719 72359.395205 :RTO003: 3 15.016179 0.000000 304.052577 319.068756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5631366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3525274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8813668 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3901489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96748 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6035876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4156678 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8781436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3675337 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0514635 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017833 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0262169 :DIS : CHARGE DISTANCE ( 0.0514635 for atom 1 spin 1) 0.0263795 :BIG check (qbig,qrms,qtot) 0.172D-01 0.217D-01 0.264D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.525184789529684E-006 5 :PLANE: INTERSTITIAL TOTAL 16.91036 DISTAN 0.629D-01 % :CHARG: CLM CHARGE TOTAL 5.19148 DISTAN 0.292D+00 % :REDuction and DMIX in Broyd: 1.0486 0.2000 :INFO : Dynamic rescale 0.417D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Bounds 0.451D-01 0.200D+00 0.306D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 4.169 RED 0.842 PRED 0.036 NEXT 0.033 :INFO : DMIXM and Projections 0.451D-01 0.327D-01 :DIRP : |BROYD|= 0.522D-02 |PRATT|= 0.783D-02 ANGLE= 78.1 DEGREES :DIRB : |BROYD|= 0.140D-01 |PRATT|= 0.266D-01 ANGLE= 46.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6045122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4139187 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8786578 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3676371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61809860 ------- SrVO3.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.66573E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44522E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56243E+00 :EFG003: EFG = 6.57031 *10**21 V / m**2 V20 TOT/SRF= 5.69006 1.08037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.28516 0.00000 0.00000 -3.28516 0.00000 0.00000 0.00000 -3.28516 0.00000 0.00000 -3.28516 0.00000 0.00000 0.00000 6.57031 0.00000 0.00000 6.57031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2278159E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2278159E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5296226E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5296226E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5611447E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5611447E-03 :DEN : DENSITY INTEGRAL = -3643.62089417 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81792 0.00000 -0.81792 v5,v5c,v5x -0.81792 0.00000 -0.81792 :VZERY:v0,v0c,v0x -0.81792 0.00000 -0.81792 v5,v5c,v5x -0.81792 0.00000 -0.81792 :VZERX:v0,v0c,v0x -2.95044 -1.92652 -1.02391 v5,v5c,v5x -3.82535 -2.47571 -1.34964 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3319 E(BOTTOM)= -4.583 E(TOP)= -4.081 2 3 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4166 E(BOTTOM)= -2.805 E(TOP)= -2.028 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.100 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9250 E(BOTTOM)= -2.190 E(TOP)= -1.660 3 4 179 LOCAL ORBITAL :E1_0002: E( 1)= -0.5868 E(BOTTOM)= -1.051 E(TOP)= -0.123 2 3 176 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6368 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 222 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2819480 -2.3549301 -2.3549286 -2.3549286 -1.8846211 :EIG00006: -0.8148433 -0.7281331 -0.7281331 -0.5627310 -0.5627310 :EIG00011: -0.5617941 0.2483330 0.2504400 0.2504400 0.3968386 :EIG00016: 0.3968386 0.4053766 0.4505562 0.4561379 0.4561379 :EIG00021: 0.5144514 0.5149644 0.5149644 0.6703776 0.6703776 :EIG00026: 0.9148710 0.9148710 0.9977730 1.1265404 1.1270052 :EIG00031: 1.1270052 1.5933484 1.7798337 1.7798337 1.7852930 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67781 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.357739 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1078 6.0423 2.1471 0.0495 0.0000 0.0000 0.0000 1.0798 1.0673 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0055 -4.2266 5.8596 -2.3363 0.0829 -0.7195 0.0074 -0.7165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1023 0.1784 0.1827 0.2452 2.0642 0.3779 0.0422 0.2873 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.880920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9970 5.6439 0.2084 0.0255 0.0000 0.0000 0.0000 0.0637 0.1447 0.0000 0.0000 0.0000 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: 1.9536 -1.8777 5.4612 -0.5650 0.0081 -0.7268 0.0020 -0.7171 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: 0.0433 0.3531 0.1827 0.3640 0.2003 0.3342 0.0235 0.3128 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.388974 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6219 3.7501 0.0129 0.0031 1.1886 2.5615 0.0000 0.0051 0.0006 0.0008 0.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5982 -0.7385 0.0186 -1.2829 0.0037 -1.8870 0.0010 -2.3239 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0237 0.2704 3.7315 0.2904 0.0092 0.4100 0.0021 0.3156 :VZZ003: EFG INSIDE SPHERE 3 = 5.713132 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.967515 :SUM : SUM OF EIGENVALUES = -28.375265415 :XSUM : SUM OF EIGENVALUES = -35.798962772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.39279841983 Phidc= 5.80182585886 Eimp-TrlogGimp= -0.569780000666 Tr(Sigma*G)/2-Phidc= -3.40902743903 = 9.38481146274 sum_i Sigma_oo(i)*n(i)/2= 5.44703254489 *n/2= 5.4449041825 :EORB -0.250558917295 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.350109534 Ry :2S 001: 2S -43.457171113 Ry :2PP001: 2P* -36.489315915 Ry :2P 001: 2P -35.967817452 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.774563014 Ry :2S 002: 2S -157.385471835 Ry :2PP002: 2P* -143.123690021 Ry :2P 002: 2P -138.095687455 Ry :3S 002: 3S -23.384644512 Ry :3PP002: 3P* -18.205860965 Ry :3P 002: 3P -17.435104808 Ry :3DD002: 3D* -8.348255310 Ry :3D 002: 3D -8.213763596 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559968409 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994594 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.010020 0.000000 9865.827003 9984.837023 :RTO002: 2 163.569852 0.000000 72195.821842 72359.391694 :RTO003: 3 15.016211 0.000000 304.052972 319.069183 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5620890 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3577392 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8808655 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3889735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96761 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6045122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4139187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8786578 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3676371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0447604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013696 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0250013 :DIS : CHARGE DISTANCE ( 0.0447604 for atom 1 spin 1) 0.0242268 :BIG check (qbig,qrms,qtot) 0.149D-01 0.197D-01 0.242D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.394285764512940E-006 5 :PLANE: INTERSTITIAL TOTAL 16.90816 DISTAN 0.620D-01 % :CHARG: CLM CHARGE TOTAL 5.19144 DISTAN 0.271D+00 % :REDuction and DMIX in Broyd: 1.0527 0.2000 :INFO : Dynamic rescale 0.412D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Bounds 0.483D-01 0.200D+00 0.277D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.124 RED 0.934 PRED 0.033 NEXT 0.036 :INFO : DMIXM and Projections 0.483D-01 0.361D-01 :DIRP : |BROYD|= 0.679D-02 |PRATT|= 0.817D-02 ANGLE= 53.1 DEGREES :DIRB : |BROYD|= 0.201D-01 |PRATT|= 0.266D-01 ANGLE= 38.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6053889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4112173 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8791553 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3680795 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61822445 ------- SrVO3.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.65308E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44570E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56239E+00 :EFG003: EFG = 6.61221 *10**21 V / m**2 V20 TOT/SRF= 5.72635 1.08388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.30611 0.00000 0.00000 -3.30611 0.00000 0.00000 0.00000 -3.30611 0.00000 0.00000 -3.30611 0.00000 0.00000 0.00000 6.61221 0.00000 0.00000 6.61221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2280804E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2280804E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5303119E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5303119E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5600390E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5600390E-03 :DEN : DENSITY INTEGRAL = -3643.58204553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81795 0.00000 -0.81795 v5,v5c,v5x -0.81795 0.00000 -0.81795 :VZERY:v0,v0c,v0x -0.81795 0.00000 -0.81795 v5,v5c,v5x -0.81795 0.00000 -0.81795 :VZERX:v0,v0c,v0x -2.94903 -1.92486 -1.02417 v5,v5c,v5x -3.82694 -2.47739 -1.34955 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3345 E(BOTTOM)= -4.585 E(TOP)= -4.084 2 3 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4192 E(BOTTOM)= -2.807 E(TOP)= -2.031 1 2 145 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.102 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9244 E(BOTTOM)= -2.189 E(TOP)= -1.660 3 4 172 LOCAL ORBITAL :E1_0002: E( 1)= -0.5862 E(BOTTOM)= -1.050 E(TOP)= -0.122 2 3 173 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6367 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 224 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2846135 -2.3574775 -2.3574761 -2.3574761 -1.8840722 :EIG00006: -0.8148584 -0.7281632 -0.7281632 -0.5622144 -0.5622144 :EIG00011: -0.5612777 0.2481703 0.2502639 0.2502639 0.3969056 :EIG00016: 0.3969056 0.4055372 0.4503692 0.4560729 0.4560729 :EIG00021: 0.5126366 0.5130958 0.5130958 0.6681808 0.6681808 :EIG00026: 0.9152322 0.9152322 0.9979692 1.1267607 1.1272225 :EIG00031: 1.1272225 1.5926034 1.7798474 1.7798474 1.7852949 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67598 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.365769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1079 6.0426 2.1547 0.0495 0.0000 0.0000 0.0000 1.0846 1.0701 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0055 -4.2292 5.8599 -2.3388 0.0831 -0.7195 0.0074 -0.7165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1024 0.1784 0.1827 0.2448 2.0716 0.3764 0.0422 0.2870 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.880375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9969 5.6436 0.2082 0.0255 0.0000 0.0000 0.0000 0.0636 0.1445 0.0000 0.0000 0.0000 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: 1.9536 -1.8772 5.4609 -0.5645 0.0081 -0.7268 0.0020 -0.7171 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: 0.0433 0.3529 0.1828 0.3639 0.2000 0.3340 0.0235 0.3126 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.386521 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6219 3.7477 0.0129 0.0031 1.1872 2.5605 0.0000 0.0051 0.0006 0.0008 0.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5981 -0.7385 0.0186 -1.2821 0.0037 -1.8865 0.0010 -2.3259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0238 0.2700 3.7291 0.2901 0.0092 0.4087 0.0021 0.3145 :VZZ003: EFG INSIDE SPHERE 3 = 5.756287 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.967123 :SUM : SUM OF EIGENVALUES = -28.397315573 :XSUM : SUM OF EIGENVALUES = -35.791291721 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.39279841983 Phidc= 5.80182585886 Eimp-TrlogGimp= -0.569780000666 Tr(Sigma*G)/2-Phidc= -3.40902743903 = 9.38481146274 sum_i Sigma_oo(i)*n(i)/2= 5.44703254489 *n/2= 5.4449041825 :EORB -0.250558917295 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.353257614 Ry :2S 001: 2S -43.460477692 Ry :2PP001: 2P* -36.492612143 Ry :2P 001: 2P -35.971114164 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.774118877 Ry :2S 002: 2S -157.384998396 Ry :2PP002: 2P* -143.123221930 Ry :2P 002: 2P -138.095218454 Ry :3S 002: 3S -23.384110864 Ry :3PP002: 3P* -18.205328037 Ry :3P 002: 3P -17.434570437 Ry :3DD002: 3D* -8.347723714 Ry :3D 002: 3D -8.213231507 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559801156 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994594 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.026204 0.000000 9865.825949 9984.852153 :RTO002: 2 163.564880 0.000000 72195.824953 72359.389834 :RTO003: 3 15.014765 0.000000 304.053182 319.067947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5614755 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3657694 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8803214 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3865209 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96713 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6053889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4112173 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8791553 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3680795 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0348615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0217709 :DIS : CHARGE DISTANCE ( 0.0348615 for atom 1 spin 1) 0.0202244 :BIG check (qbig,qrms,qtot) 0.116D-01 0.162D-01 0.202D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.094347313934524E-006 5 :PLANE: INTERSTITIAL TOTAL 16.90764 DISTAN 0.598D-01 % :CHARG: CLM CHARGE TOTAL 5.19140 DISTAN 0.241D+00 % :REDuction and DMIX in Broyd: 1.0604 0.2000 :INFO : Dynamic rescale 0.399D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Bounds 0.540D-01 0.200D+00 0.253D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 3.987 RED 0.895 PRED 0.036 NEXT 0.040 :INFO : DMIXM and Projections 0.540D-01 0.395D-01 :DIRP : |BROYD|= 0.193D-02 |PRATT|= 0.852D-02 ANGLE= 138.6 DEGREES :DIRB : |BROYD|= 0.452D-02 |PRATT|= 0.265D-01 ANGLE= 132.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6054250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4113320 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8790406 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3680675 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61887418 ------- SrVO3.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.65450E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44565E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56242E+00 :EFG003: EFG = 6.60505 *10**21 V / m**2 V20 TOT/SRF= 5.72014 1.08355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.30253 0.00000 0.00000 -3.30253 0.00000 0.00000 0.00000 -3.30253 0.00000 0.00000 -3.30253 0.00000 0.00000 0.00000 6.60505 0.00000 0.00000 6.60505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2280049E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2280049E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5301013E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5301013E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5594511E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5594511E-03 :DEN : DENSITY INTEGRAL = -3643.57935224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81796 0.00000 -0.81796 v5,v5c,v5x -0.81796 0.00000 -0.81796 :VZERY:v0,v0c,v0x -0.81796 0.00000 -0.81796 v5,v5c,v5x -0.81796 0.00000 -0.81796 :VZERX:v0,v0c,v0x -2.94924 -1.92510 -1.02414 v5,v5c,v5x -3.82688 -2.47732 -1.34956 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3344 E(BOTTOM)= -4.585 E(TOP)= -4.084 2 3 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4191 E(BOTTOM)= -2.807 E(TOP)= -2.031 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.102 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9245 E(BOTTOM)= -2.189 E(TOP)= -1.660 3 4 171 LOCAL ORBITAL :E1_0002: E( 1)= -0.5863 E(BOTTOM)= -1.050 E(TOP)= -0.123 2 3 178 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6366 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 227 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2845103 -2.3573733 -2.3573719 -2.3573719 -1.8841643 :EIG00006: -0.8148152 -0.7281149 -0.7281149 -0.5622946 -0.5622946 :EIG00011: -0.5613579 0.2482188 0.2503133 0.2503133 0.3969396 :EIG00016: 0.3969396 0.4055689 0.4504225 0.4561227 0.4561227 :EIG00021: 0.5127243 0.5131845 0.5131845 0.6682848 0.6682848 :EIG00026: 0.9151989 0.9151989 0.9979678 1.1267224 1.1271843 :EIG00031: 1.1271843 1.5926624 1.7798711 1.7798711 1.7853186 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.343672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1079 6.0426 2.1325 0.0496 0.0000 0.0000 0.0000 1.0972 1.0353 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0055 -4.2291 5.8599 -2.3387 0.0831 -0.7194 0.0074 -0.7165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1024 0.1805 0.1828 0.2440 2.0494 0.3768 0.0422 0.2879 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881394 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6440 0.2087 0.0255 0.0000 0.0000 0.0000 0.0640 0.1447 0.0000 0.0000 0.0000 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: 1.9536 -1.8773 5.4609 -0.5646 0.0081 -0.7268 0.0020 -0.7170 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: 0.0434 0.3538 0.1831 0.3642 0.2005 0.3337 0.0235 0.3133 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.395415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6221 3.7565 0.0127 0.0031 1.1875 2.5690 0.0000 0.0052 0.0006 0.0008 0.0061 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5981 -0.7384 0.0186 -1.2823 0.0037 -1.8866 0.0010 -2.3258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0240 0.2727 3.7379 0.2907 0.0090 0.4062 0.0021 0.3172 :VZZ003: EFG INSIDE SPHERE 3 = 5.961326 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.969535 :SUM : SUM OF EIGENVALUES = -28.383699473 :XSUM : SUM OF EIGENVALUES = -35.919793933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.41745042183 Phidc= 5.8822087256 Eimp-TrlogGimp= -0.466853769215 Tr(Sigma*G)/2-Phidc= -3.46475830377 = 9.5168315762 sum_i Sigma_oo(i)*n(i)/2= 5.60051256072 *n/2= 5.59799897376 :EORB -0.254655060661 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.353337874 Ry :2S 001: 2S -43.460480096 Ry :2PP001: 2P* -36.492624800 Ry :2P 001: 2P -35.971126041 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.774305564 Ry :2S 002: 2S -157.385172050 Ry :2PP002: 2P* -143.123397981 Ry :2P 002: 2P -138.095394095 Ry :3S 002: 3S -23.384255557 Ry :3PP002: 3P* -18.205472931 Ry :3P 002: 3P -17.434714542 Ry :3DD002: 3D* -8.347868696 Ry :3D 002: 3D -8.213376206 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559708760 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994594 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.027056 0.000000 9865.827257 9984.854313 :RTO002: 2 163.579404 0.000000 72195.826501 72359.405905 :RTO003: 3 15.018631 0.000000 304.053099 319.071730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5582468 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3436718 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8813395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3954146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96950 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6054250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4113320 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8790406 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3680675 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0524813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012110 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0320953 :DIS : CHARGE DISTANCE ( 0.0524813 for atom 1 spin 1) 0.0299956 :BIG check (qbig,qrms,qtot) 0.175D-01 0.242D-01 0.300D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.788903794791878E-006 5 :PLANE: INTERSTITIAL TOTAL 16.90844 DISTAN 0.770D-01 % :CHARG: CLM CHARGE TOTAL 5.19140 DISTAN 0.334D+00 % :REDuction and DMIX in Broyd: 1.0418 0.2000 :INFO : Dynamic rescale 0.388D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Bounds 0.392D-01 0.200D+00 0.354D+01 0.392D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 1.377 PRED 0.040 NEXT 0.028 :INFO : DMIXM and Projections 0.392D-01 0.282D-01 :DIRP : |BROYD|= 0.515D-02 |PRATT|= 0.775D-02 ANGLE= 73.3 DEGREES :DIRB : |BROYD|= 0.119D-01 |PRATT|= 0.265D-01 ANGLE= 49.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6049136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4103201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8793736 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3684643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61072377 ------- SrVO3.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.64762E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44580E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56233E+00 :EFG003: EFG = 6.62013 *10**21 V / m**2 V20 TOT/SRF= 5.73320 1.08540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.31007 0.00000 0.00000 -3.31007 0.00000 0.00000 0.00000 -3.31007 0.00000 0.00000 -3.31007 0.00000 0.00000 0.00000 6.62013 0.00000 0.00000 6.62013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2281069E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2281069E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5307755E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5307755E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5590801E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5590801E-03 :DEN : DENSITY INTEGRAL = -3643.57256349 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81793 0.00000 -0.81793 v5,v5c,v5x -0.81793 0.00000 -0.81793 :VZERY:v0,v0c,v0x -0.81793 0.00000 -0.81793 v5,v5c,v5x -0.81793 0.00000 -0.81793 :VZERX:v0,v0c,v0x -2.94829 -1.92400 -1.02429 v5,v5c,v5x -3.82715 -2.47771 -1.34944 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3354 E(BOTTOM)= -4.586 E(TOP)= -4.085 2 3 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4201 E(BOTTOM)= -2.808 E(TOP)= -2.032 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.103 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9243 E(BOTTOM)= -2.189 E(TOP)= -1.660 3 4 173 LOCAL ORBITAL :E1_0002: E( 1)= -0.5861 E(BOTTOM)= -1.050 E(TOP)= -0.122 2 3 168 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6365 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2855136 -2.3583455 -2.3583440 -2.3583440 -1.8839154 :EIG00006: -0.8147994 -0.7280977 -0.7280977 -0.5620701 -0.5620701 :EIG00011: -0.5611334 0.2481639 0.2502531 0.2502531 0.3970005 :EIG00016: 0.3970005 0.4056717 0.4503745 0.4561299 0.4561299 :EIG00021: 0.5120072 0.5124440 0.5124440 0.6674400 0.6674400 :EIG00026: 0.9153186 0.9153186 0.9980266 1.1268033 1.1272641 :EIG00031: 1.1272641 1.5923199 1.7798795 1.7798795 1.7853211 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68044 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.347136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1080 6.0427 2.1358 0.0496 0.0000 0.0000 0.0000 1.0995 1.0363 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0056 -4.2300 5.8599 -2.3397 0.0832 -0.7194 0.0074 -0.7164 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1025 0.1799 0.1828 0.2438 2.0526 0.3764 0.0422 0.2878 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6439 0.2086 0.0255 0.0000 0.0000 0.0000 0.0639 0.1447 0.0000 0.0000 0.0000 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: 1.9536 -1.8770 5.4608 -0.5644 0.0081 -0.7267 0.0020 -0.7170 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: 0.0434 0.3537 0.1831 0.3642 0.2005 0.3336 0.0235 0.3133 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.394245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6220 3.7554 0.0127 0.0031 1.1870 2.5684 0.0000 0.0052 0.0006 0.0008 0.0061 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5980 -0.7384 0.0186 -1.2819 0.0037 -1.8863 0.0010 -2.3265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0241 0.2726 3.7368 0.2906 0.0090 0.4058 0.0021 0.3169 :VZZ003: EFG INSIDE SPHERE 3 = 5.975997 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.969746 :SUM : SUM OF EIGENVALUES = -28.391155547 :XSUM : SUM OF EIGENVALUES = -35.915136319 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.41745042183 Phidc= 5.8822087256 Eimp-TrlogGimp= -0.466853769215 Tr(Sigma*G)/2-Phidc= -3.46475830377 = 9.5168315762 sum_i Sigma_oo(i)*n(i)/2= 5.60051256072 *n/2= 5.59799897376 :EORB -0.254655060661 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.354120995 Ry :2S 001: 2S -43.461445811 Ry :2PP001: 2P* -36.493568547 Ry :2P 001: 2P -35.972071391 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.774013542 Ry :2S 002: 2S -157.384880054 Ry :2PP002: 2P* -143.123106365 Ry :2P 002: 2P -138.095102421 Ry :3S 002: 3S -23.383955700 Ry :3PP002: 3P* -18.205173379 Ry :3P 002: 3P -17.434414954 Ry :3DD002: 3D* -8.347570424 Ry :3D 002: 3D -8.213077936 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559442982 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994594 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.031349 0.000000 9865.824518 9984.855866 :RTO002: 2 163.575754 0.000000 72195.826665 72359.402420 :RTO003: 3 15.017264 0.000000 304.053082 319.070346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5585804 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3471356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8812101 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3942445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96966 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6049136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4103201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8793736 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3684643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0487154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009832 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0302324 :DIS : CHARGE DISTANCE ( 0.0487154 for atom 1 spin 1) 0.0280791 :BIG check (qbig,qrms,qtot) 0.162D-01 0.226D-01 0.281D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.617711846202710E-006 5 :PLANE: INTERSTITIAL TOTAL 16.90582 DISTAN 0.761D-01 % :CHARG: CLM CHARGE TOTAL 5.19138 DISTAN 0.320D+00 % :REDuction and DMIX in Broyd: 1.0454 0.2000 :INFO : Dynamic rescale 0.377D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Bounds 0.408D-01 0.200D+00 0.352D+01 0.408D-01 :DIRM : MEMORY 8/8 RESCALE 3.775 RED 0.961 PRED 0.028 NEXT 0.028 :INFO : DMIXM and Projections 0.408D-01 0.284D-01 :DIRP : |BROYD|= 0.558D-02 |PRATT|= 0.775D-02 ANGLE= 91.2 DEGREES :DIRB : |BROYD|= 0.127D-01 |PRATT|= 0.264D-01 ANGLE= 116.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6058040 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4111289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8791081 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3679863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61066515 ------- SrVO3.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.65393E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44571E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56242E+00 :EFG003: EFG = 6.61135 *10**21 V / m**2 V20 TOT/SRF= 5.72560 1.08365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.30568 0.00000 0.00000 -3.30568 0.00000 0.00000 0.00000 -3.30568 0.00000 0.00000 -3.30568 0.00000 0.00000 0.00000 6.61135 0.00000 0.00000 6.61135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2280714E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2280714E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5301172E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5301172E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5599992E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5599992E-03 :DEN : DENSITY INTEGRAL = -3643.57903963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81797 0.00000 -0.81797 v5,v5c,v5x -0.81797 0.00000 -0.81797 :VZERY:v0,v0c,v0x -0.81797 0.00000 -0.81797 v5,v5c,v5x -0.81797 0.00000 -0.81797 :VZERX:v0,v0c,v0x -2.94918 -1.92505 -1.02413 v5,v5c,v5x -3.82713 -2.47754 -1.34958 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3346 E(BOTTOM)= -4.585 E(TOP)= -4.084 2 3 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4193 E(BOTTOM)= -2.807 E(TOP)= -2.031 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.102 E(TOP)= -200.000 0 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9244 E(BOTTOM)= -2.189 E(TOP)= -1.660 3 4 171 LOCAL ORBITAL :E1_0002: E( 1)= -0.5862 E(BOTTOM)= -1.050 E(TOP)= -0.122 2 3 175 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6367 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 227 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2846898 -2.3575429 -2.3575415 -2.3575415 -1.8840675 :EIG00006: -0.8148585 -0.7281657 -0.7281657 -0.5622081 -0.5622081 :EIG00011: -0.5612714 0.2481734 0.2502669 0.2502669 0.3968983 :EIG00016: 0.3968983 0.4055303 0.4503642 0.4560687 0.4560687 :EIG00021: 0.5126047 0.5130626 0.5130626 0.6681300 0.6681300 :EIG00026: 0.9152497 0.9152497 0.9979845 1.1267681 1.1272298 :EIG00031: 1.1272298 1.5926160 1.7798523 1.7798523 1.7853000 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68103 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.344059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1079 6.0426 2.1329 0.0496 0.0000 0.0000 0.0000 1.0976 1.0353 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0055 -4.2293 5.8599 -2.3389 0.0831 -0.7195 0.0074 -0.7165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1024 0.1805 0.1828 0.2440 2.0498 0.3768 0.0422 0.2878 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6441 0.2086 0.0255 0.0000 0.0000 0.0000 0.0639 0.1447 0.0000 0.0000 0.0000 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: 1.9536 -1.8772 5.4610 -0.5645 0.0081 -0.7268 0.0020 -0.7171 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: 0.0434 0.3537 0.1831 0.3643 0.2005 0.3336 0.0235 0.3132 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.395433 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6221 3.7565 0.0127 0.0031 1.1875 2.5690 0.0000 0.0052 0.0006 0.0008 0.0061 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5981 -0.7385 0.0186 -1.2821 0.0037 -1.8866 0.0010 -2.3259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0240 0.2727 3.7379 0.2906 0.0090 0.4061 0.0021 0.3172 :VZZ003: EFG INSIDE SPHERE 3 = 5.965115 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.969563 :SUM : SUM OF EIGENVALUES = -28.385634309 :XSUM : SUM OF EIGENVALUES = -35.920228568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.41745042183 Phidc= 5.8822087256 Eimp-TrlogGimp= -0.466853769215 Tr(Sigma*G)/2-Phidc= -3.46475830377 = 9.5168315762 sum_i Sigma_oo(i)*n(i)/2= 5.60051256072 *n/2= 5.59799897376 :EORB -0.254655060661 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.353523313 Ry :2S 001: 2S -43.460710650 Ry :2PP001: 2P* -36.492851216 Ry :2P 001: 2P -35.971352727 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.774101956 Ry :2S 002: 2S -157.384984502 Ry :2PP002: 2P* -143.123207426 Ry :2P 002: 2P -138.095204052 Ry :3S 002: 3S -23.384104479 Ry :3PP002: 3P* -18.205321548 Ry :3P 002: 3P -17.434564120 Ry :3DD002: 3D* -8.347716977 Ry :3D 002: 3D -8.213224828 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559847676 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994594 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.028246 0.000000 9865.826763 9984.855009 :RTO002: 2 163.577301 0.000000 72195.824595 72359.401896 :RTO003: 3 15.018837 0.000000 304.053177 319.072014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5579194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3440587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8813767 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3954332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96965 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6058040 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4111289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8791081 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3679863 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0518826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012528 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0322877 :DIS : CHARGE DISTANCE ( 0.0518826 for atom 1 spin 1) 0.0299997 :BIG check (qbig,qrms,qtot) 0.173D-01 0.241D-01 0.300D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.708986886917414E-006 5 :PLANE: INTERSTITIAL TOTAL 16.90868 DISTAN 0.766D-01 % :CHARG: CLM CHARGE TOTAL 5.19140 DISTAN 0.332D+00 % :REDuction and DMIX in Broyd: 1.0418 0.2000 :INFO : Dynamic rescale 0.369D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Bounds 0.394D-01 0.200D+00 0.354D+01 0.394D-01 :DIRM : MEMORY 8/8 RESCALE 3.687 RED 1.035 PRED 0.028 NEXT 0.028 :INFO : DMIXM and Projections 0.394D-01 0.282D-01 :DIRP : |BROYD|= 0.507D-02 |PRATT|= 0.736D-02 ANGLE= 44.2 DEGREES :DIRB : |BROYD|= 0.105D-01 |PRATT|= 0.264D-01 ANGLE= 75.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6058782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4114745 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8790122 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3678784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61072571 ------- SrVO3.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.65513E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44571E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56247E+00 :EFG003: EFG = 6.63639 *10**21 V / m**2 V20 TOT/SRF= 5.74728 1.08326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.31820 0.00000 0.00000 -3.31820 0.00000 0.00000 0.00000 -3.31820 0.00000 0.00000 -3.31820 0.00000 0.00000 0.00000 6.63639 0.00000 0.00000 6.63639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2283000E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2283000E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5301102E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5301102E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5609867E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5609867E-03 :DEN : DENSITY INTEGRAL = -3643.58943905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81797 0.00000 -0.81797 v5,v5c,v5x -0.81797 0.00000 -0.81797 :VZERY:v0,v0c,v0x -0.81797 0.00000 -0.81797 v5,v5c,v5x -0.81797 0.00000 -0.81797 :VZERX:v0,v0c,v0x -2.94949 -1.92531 -1.02418 v5,v5c,v5x -3.82713 -2.47742 -1.34972 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3341 E(BOTTOM)= -4.585 E(TOP)= -4.083 2 3 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4188 E(BOTTOM)= -2.807 E(TOP)= -2.031 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.102 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9244 E(BOTTOM)= -2.189 E(TOP)= -1.660 3 4 174 LOCAL ORBITAL :E1_0002: E( 1)= -0.5863 E(BOTTOM)= -1.050 E(TOP)= -0.122 2 3 178 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6367 E(BOTTOM)= -1.861 E(TOP)= 0.588 1 2 226 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2842247 -2.3571031 -2.3571016 -2.3571016 -1.8840907 :EIG00006: -0.8148505 -0.7281612 -0.7281612 -0.5622262 -0.5622262 :EIG00011: -0.5612896 0.2482007 0.2502956 0.2502956 0.3969044 :EIG00016: 0.3969044 0.4055201 0.4503928 0.4560756 0.4560756 :EIG00021: 0.5129256 0.5133941 0.5133941 0.6684944 0.6684944 :EIG00026: 0.9152523 0.9152523 0.9979948 1.1267908 1.1272530 :EIG00031: 1.1272530 1.5927574 1.7798762 1.7798762 1.7853261 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.342627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1079 6.0426 2.1315 0.0496 0.0000 0.0000 0.0000 1.0966 1.0349 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0055 -4.2288 5.8598 -2.3384 0.0831 -0.7195 0.0074 -0.7165 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1024 0.1800 0.1828 0.2440 2.0484 0.3769 0.0422 0.2879 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6441 0.2086 0.0255 0.0000 0.0000 0.0000 0.0639 0.1447 0.0000 0.0000 0.0000 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: 1.9536 -1.8772 5.4610 -0.5645 0.0081 -0.7268 0.0020 -0.7171 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: 0.0434 0.3538 0.1831 0.3644 0.2005 0.3337 0.0235 0.3132 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.395907 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6222 3.7570 0.0127 0.0031 1.1878 2.5692 0.0000 0.0052 0.0006 0.0008 0.0061 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5981 -0.7385 0.0186 -1.2822 0.0037 -1.8865 0.0010 -2.3256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0240 0.2727 3.7384 0.2907 0.0090 0.4063 0.0021 0.3173 :VZZ003: EFG INSIDE SPHERE 3 = 5.957666 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.969490 :SUM : SUM OF EIGENVALUES = -28.381248907 :XSUM : SUM OF EIGENVALUES = -35.921019109 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.41745042183 Phidc= 5.8822087256 Eimp-TrlogGimp= -0.466853769215 Tr(Sigma*G)/2-Phidc= -3.46475830377 = 9.5168315762 sum_i Sigma_oo(i)*n(i)/2= 5.60051256072 *n/2= 5.59799897376 :EORB -0.254655060661 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.352809999 Ry :2S 001: 2S -43.460003733 Ry :2PP001: 2P* -36.492140451 Ry :2P 001: 2P -35.970642340 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.774105925 Ry :2S 002: 2S -157.384992240 Ry :2PP002: 2P* -143.123214244 Ry :2P 002: 2P -138.095211028 Ry :3S 002: 3S -23.384127636 Ry :3PP002: 3P* -18.205344515 Ry :3P 002: 3P -17.434587456 Ry :3DD002: 3D* -8.347739311 Ry :3D 002: 3D -8.213247286 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559955414 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994594 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.024327 0.000000 9865.826227 9984.850554 :RTO002: 2 163.577835 0.000000 72195.823892 72359.401728 :RTO003: 3 15.019332 0.000000 304.053230 319.072563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5578588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3426273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8814132 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3959072 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96962 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6058782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4114745 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8790122 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3678784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0537887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013436 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0330416 :DIS : CHARGE DISTANCE ( 0.0537887 for atom 1 spin 1) 0.0308514 :BIG check (qbig,qrms,qtot) 0.179D-01 0.248D-01 0.309D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.474458101928610E-006 5 :PLANE: INTERSTITIAL TOTAL 16.91024 DISTAN 0.752D-01 % :CHARG: CLM CHARGE TOTAL 5.19142 DISTAN 0.335D+00 % :REDuction and DMIX in Broyd: 1.0402 0.2000 :INFO : Dynamic rescale 0.360D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Bounds 0.391D-01 0.200D+00 0.153D+01 0.391D-01 :DIRM : MEMORY 8/8 RESCALE 3.604 RED 1.008 PRED 0.028 NEXT 0.065 :INFO : DMIXM and Projections 0.391D-01 0.654D-01 :DIRP : |BROYD|= 0.414D-01 |PRATT|= 0.701D-02 ANGLE= 84.7 DEGREES :DIRB : |BROYD|= 0.974D-01 |PRATT|= 0.263D-01 ANGLE= 111.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6121604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4180207 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8774237 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3641317 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61075724 ------- SrVO3.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.70111E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44505E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56299E+00 :EFG003: EFG = 6.59827 *10**21 V / m**2 V20 TOT/SRF= 5.71427 1.06998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.29914 0.00000 0.00000 -3.29914 0.00000 0.00000 0.00000 -3.29914 0.00000 0.00000 -3.29914 0.00000 0.00000 0.00000 6.59827 0.00000 0.00000 6.59827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2284322E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2284322E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5260421E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5260421E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5721518E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5721518E-03 :DEN : DENSITY INTEGRAL = -3643.67718678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81819 0.00000 -0.81819 v5,v5c,v5x -0.81819 0.00000 -0.81819 :VZERY:v0,v0c,v0x -0.81819 0.00000 -0.81819 v5,v5c,v5x -0.81819 0.00000 -0.81819 :VZERX:v0,v0c,v0x -2.95580 -1.93274 -1.02305 v5,v5c,v5x -3.82674 -2.47588 -1.35087 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3273 E(BOTTOM)= -4.578 E(TOP)= -4.077 2 3 151 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4121 E(BOTTOM)= -2.801 E(TOP)= -2.024 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.096 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9253 E(BOTTOM)= -2.190 E(TOP)= -1.661 3 4 177 LOCAL ORBITAL :E1_0002: E( 1)= -0.5871 E(BOTTOM)= -1.051 E(TOP)= -0.123 2 3 175 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6380 E(BOTTOM)= -1.862 E(TOP)= 0.586 1 2 222 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2774140 -2.3505047 -2.3505032 -2.3505032 -1.8849164 :EIG00006: -0.8154681 -0.7288639 -0.7288639 -0.5630057 -0.5630057 :EIG00011: -0.5620696 0.2481328 0.2502605 0.2502605 0.3959512 :EIG00016: 0.3959512 0.4042657 0.4501073 0.4554196 0.4554196 :EIG00021: 0.5178215 0.5184374 0.5184374 0.6741018 0.6741018 :EIG00026: 0.9147911 0.9147911 0.9976412 1.1266695 1.1271401 :EIG00031: 1.1271401 1.5950333 1.7795845 1.7795845 1.7850852 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68623 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.317898 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1075 6.0418 2.1081 0.0495 0.0000 0.0000 0.0000 1.0808 1.0273 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0053 -4.2224 5.8592 -2.3319 0.0823 -0.7202 0.0074 -0.7174 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1021 0.1815 0.1826 0.2449 2.0258 0.3798 0.0421 0.2880 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9970 5.6442 0.2084 0.0255 0.0000 0.0000 0.0000 0.0639 0.1446 0.0000 0.0000 0.0000 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: 1.9536 -1.8780 5.4614 -0.5653 0.0081 -0.7276 0.0020 -0.7179 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: 0.0434 0.3537 0.1828 0.3644 0.2003 0.3339 0.0235 0.3130 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.405625 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6227 3.7663 0.0127 0.0031 1.1921 2.5742 0.0000 0.0051 0.0006 0.0008 0.0061 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5989 -0.7392 0.0186 -1.2828 0.0037 -1.8886 0.0010 -2.3207 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0237 0.2730 3.7476 0.2908 0.0090 0.4089 0.0021 0.3192 :VZZ003: EFG INSIDE SPHERE 3 = 5.865648 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.968574 :SUM : SUM OF EIGENVALUES = -28.335667545 :XSUM : SUM OF EIGENVALUES = -35.964688146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.41745042183 Phidc= 5.8822087256 Eimp-TrlogGimp= -0.466853769215 Tr(Sigma*G)/2-Phidc= -3.46475830377 = 9.5168315762 sum_i Sigma_oo(i)*n(i)/2= 5.60051256072 *n/2= 5.59799897376 :EORB -0.254655060661 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.346444203 Ry :2S 001: 2S -43.453018022 Ry :2PP001: 2P* -36.485231466 Ry :2P 001: 2P -35.963727791 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.773738597 Ry :2S 002: 2S -157.384854464 Ry :2PP002: 2P* -143.123031426 Ry :2P 002: 2P -138.095035846 Ry :3S 002: 3S -23.384551597 Ry :3PP002: 3P* -18.205762219 Ry :3P 002: 3P -17.435018853 Ry :3DD002: 3D* -8.348144167 Ry :3D 002: 3D -8.213656894 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.563429718 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994592 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.993307 0.000000 9865.835717 9984.829023 :RTO002: 2 163.576864 0.000000 72195.795964 72359.372828 :RTO003: 3 15.030971 0.000000 304.054109 319.085080 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5526124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3178984 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8812735 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4056246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.96866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6121604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4180207 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8774237 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3641317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0803672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0035559 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0498475 :DIS : CHARGE DISTANCE ( 0.0803672 for atom 1 spin 1) 0.0466931 :BIG check (qbig,qrms,qtot) 0.268D-01 0.373D-01 0.467D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.528238950548313E-006 5 :PLANE: INTERSTITIAL TOTAL 16.92862 DISTAN 0.810D-01 % :CHARG: CLM CHARGE TOTAL 5.19162 DISTAN 0.441D+00 % :REDuction and DMIX in Broyd: 1.0108 0.2000 :INFO : Dynamic rescale 0.363D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Bounds 0.301D-01 0.200D+00 0.175D+01 0.301D-01 :DIRM : MEMORY 8/8 RESCALE 3.627 RED 1.300 PRED 0.065 NEXT 0.057 :INFO : DMIXM and Projections 0.301D-01 0.572D-01 :DIRP : |BROYD|= 0.914D-02 |PRATT|= 0.585D-02 ANGLE= 56.2 DEGREES :DIRB : |BROYD|= 0.218D-01 |PRATT|= 0.263D-01 ANGLE= 56.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6109831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4171531 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8780889 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3645916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.61099967 ------- SrVO3.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.69227E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44520E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56281E+00 :EFG003: EFG = 6.63053 *10**21 V / m**2 V20 TOT/SRF= 5.74221 1.07203 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.31527 0.00000 0.00000 -3.31527 0.00000 0.00000 0.00000 -3.31527 0.00000 0.00000 -3.31527 0.00000 0.00000 0.00000 6.63053 0.00000 0.00000 6.63053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2287670E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2287670E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5273747E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5273747E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5738734E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5738734E-03 :DEN : DENSITY INTEGRAL = -3643.70144824 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81814 0.00000 -0.81814 v5,v5c,v5x -0.81814 0.00000 -0.81814 :VZERY:v0,v0c,v0x -0.81814 0.00000 -0.81814 v5,v5c,v5x -0.81814 0.00000 -0.81814 :VZERX:v0,v0c,v0x -2.95428 -1.93109 -1.02320 v5,v5c,v5x -3.82670 -2.47597 -1.35073 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3281 E(BOTTOM)= -4.579 E(TOP)= -4.077 2 3 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4129 E(BOTTOM)= -2.801 E(TOP)= -2.024 1 2 153 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.097 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9248 E(BOTTOM)= -2.189 E(TOP)= -1.660 3 4 173 LOCAL ORBITAL :E1_0002: E( 1)= -0.5866 E(BOTTOM)= -1.050 E(TOP)= -0.123 2 3 175 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6380 E(BOTTOM)= -1.862 E(TOP)= 0.586 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2781863 -2.3512741 -2.3512726 -2.3512726 -1.8844096 :EIG00006: -0.8155253 -0.7289242 -0.7289242 -0.5625769 -0.5625769 :EIG00011: -0.5616407 0.2480130 0.2501360 0.2501360 0.3959534 :EIG00016: 0.3959534 0.4042980 0.4500095 0.4553588 0.4553588 :EIG00021: 0.5171954 0.5177988 0.5177988 0.6733921 0.6733921 :EIG00026: 0.9149442 0.9149442 0.9976798 1.1268380 1.1273082 :EIG00031: 1.1273082 1.5946609 1.7795538 1.7795538 1.7850496 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68737 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.313911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1075 6.0420 2.1039 0.0496 0.0000 0.0000 0.0000 1.0937 1.0101 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0054 -4.2231 5.8593 -2.3326 0.0824 -0.7202 0.0074 -0.7175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1022 0.1797 0.1827 0.2465 2.0214 0.3815 0.0422 0.2879 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6441 0.2085 0.0255 0.0000 0.0000 0.0000 0.0640 0.1444 0.0000 0.0000 0.0000 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: 1.9536 -1.8775 5.4609 -0.5649 0.0081 -0.7276 0.0020 -0.7179 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: 0.0435 0.3538 0.1832 0.3642 0.2004 0.3327 0.0235 0.3134 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.410934 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6228 3.7715 0.0126 0.0031 1.1919 2.5796 0.0000 0.0052 0.0006 0.0008 0.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5989 -0.7393 0.0187 -1.2821 0.0037 -1.8880 0.0010 -2.3212 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0240 0.2746 3.7528 0.2909 0.0089 0.4083 0.0021 0.3214 :VZZ003: EFG INSIDE SPHERE 3 = 6.014992 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.979299 :SUM : SUM OF EIGENVALUES = -28.326758956 :XSUM : SUM OF EIGENVALUES = -36.019694379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.39147582736 Phidc= 5.92625536563 Eimp-TrlogGimp= -0.263462139108 Tr(Sigma*G)/2-Phidc= -3.53477953827 = 9.57864372273 sum_i Sigma_oo(i)*n(i)/2= 5.67271262824 *n/2= 5.67654887573 :EORB -0.259801526924 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.346072049 Ry :2S 001: 2S -43.453182880 Ry :2PP001: 2P* -36.485327319 Ry :2P 001: 2P -35.963828855 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.772457397 Ry :2S 002: 2S -157.383689917 Ry :2PP002: 2P* -143.121846360 Ry :2P 002: 2P -138.093854289 Ry :3S 002: 3S -23.383618576 Ry :3PP002: 3P* -18.204827641 Ry :3P 002: 3P -17.434090645 Ry :3DD002: 3D* -8.347209885 Ry :3D 002: 3D -8.212724890 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.563227313 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994590 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.992931 0.000000 9865.826937 9984.819868 :RTO002: 2 163.572136 0.000000 72195.783203 72359.355339 :RTO003: 3 15.033117 0.000000 304.054055 319.087172 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5512377 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3139108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8813199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4109339 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.97927 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6109831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4171531 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8780889 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3645916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0819954 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0045276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0555345 :DIS : CHARGE DISTANCE ( 0.0819954 for atom 1 spin 1) 0.0506253 :BIG check (qbig,qrms,qtot) 0.273D-01 0.400D-01 0.506D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.912254787150513E-006 5 :PLANE: INTERSTITIAL TOTAL 16.92238 DISTAN 0.882D-01 % :CHARG: CLM CHARGE TOTAL 5.19160 DISTAN 0.466D+00 % :REDuction and DMIX in Broyd: 1.0037 0.2000 :INFO : Dynamic rescale 0.364D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Bounds 0.284D-01 0.200D+00 0.197D+01 0.284D-01 :DIRM : MEMORY 8/8 RESCALE 3.638 RED 1.058 PRED 0.057 NEXT 0.051 :INFO : DMIXM and Projections 0.284D-01 0.509D-01 :DIRP : |BROYD|= 0.944D-02 |PRATT|= 0.603D-02 ANGLE= 139.4 DEGREES :DIRB : |BROYD|= 0.227D-01 |PRATT|= 0.263D-01 ANGLE= 122.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6121636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4179249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8776839 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3640759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60170091 ------- SrVO3.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.69899E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44509E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56282E+00 :EFG003: EFG = 6.54706 *10**21 V / m**2 V20 TOT/SRF= 5.66992 1.07060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.27353 0.00000 0.00000 -3.27353 0.00000 0.00000 0.00000 -3.27353 0.00000 0.00000 -3.27353 0.00000 0.00000 0.00000 6.54706 0.00000 0.00000 6.54706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2280538E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2280538E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5261069E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5261069E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5731801E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5731801E-03 :DEN : DENSITY INTEGRAL = -3643.65840516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81819 0.00000 -0.81819 v5,v5c,v5x -0.81819 0.00000 -0.81819 :VZERY:v0,v0c,v0x -0.81819 0.00000 -0.81819 v5,v5c,v5x -0.81819 0.00000 -0.81819 :VZERX:v0,v0c,v0x -2.95533 -1.93228 -1.02305 v5,v5c,v5x -3.82662 -2.47594 -1.35067 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3277 E(BOTTOM)= -4.579 E(TOP)= -4.077 2 3 158 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4125 E(BOTTOM)= -2.801 E(TOP)= -2.024 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.096 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9252 E(BOTTOM)= -2.190 E(TOP)= -1.661 3 4 179 LOCAL ORBITAL :E1_0002: E( 1)= -0.5871 E(BOTTOM)= -1.051 E(TOP)= -0.123 2 3 177 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6383 E(BOTTOM)= -1.862 E(TOP)= 0.586 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2777647 -2.3508456 -2.3508441 -2.3508441 -1.8848882 :EIG00006: -0.8156704 -0.7290779 -0.7290779 -0.5629806 -0.5629806 :EIG00011: -0.5620447 0.2479337 0.2500601 0.2500601 0.3957539 :EIG00016: 0.3957539 0.4040706 0.4498861 0.4552026 0.4552026 :EIG00021: 0.5175264 0.5181401 0.5181401 0.6737864 0.6737864 :EIG00026: 0.9147650 0.9147650 0.9975460 1.1266481 1.1271187 :EIG00031: 1.1271187 1.5948306 1.7794209 1.7794209 1.7849225 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68769 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.311619 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1075 6.0419 2.1017 0.0495 0.0000 0.0000 0.0000 1.0922 1.0095 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0053 -4.2227 5.8593 -2.3322 0.0823 -0.7204 0.0074 -0.7176 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1022 0.1798 0.1826 0.2465 2.0194 0.3817 0.0422 0.2878 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6443 0.2085 0.0255 0.0000 0.0000 0.0000 0.0640 0.1444 0.0000 0.0000 0.0000 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: 1.9536 -1.8780 5.4612 -0.5653 0.0081 -0.7278 0.0020 -0.7181 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: 0.0435 0.3537 0.1831 0.3641 0.2003 0.3326 0.0235 0.3132 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.411964 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6229 3.7725 0.0126 0.0031 1.1923 2.5801 0.0000 0.0052 0.0006 0.0008 0.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5990 -0.7394 0.0187 -1.2827 0.0037 -1.8887 0.0010 -2.3210 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0239 0.2744 3.7538 0.2909 0.0089 0.4085 0.0021 0.3215 :VZZ003: EFG INSIDE SPHERE 3 = 6.009588 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.979018 :SUM : SUM OF EIGENVALUES = -28.329221873 :XSUM : SUM OF EIGENVALUES = -36.029624090 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.39147582736 Phidc= 5.92625536563 Eimp-TrlogGimp= -0.263462139108 Tr(Sigma*G)/2-Phidc= -3.53477953827 = 9.57864372273 sum_i Sigma_oo(i)*n(i)/2= 5.67271262824 *n/2= 5.67654887573 :EORB -0.259801526924 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.346859048 Ry :2S 001: 2S -43.453441732 Ry :2PP001: 2P* -36.485654390 Ry :2P 001: 2P -35.964150753 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.774026430 Ry :2S 002: 2S -157.385081674 Ry :2PP002: 2P* -143.123269761 Ry :2P 002: 2P -138.095272286 Ry :3S 002: 3S -23.384650079 Ry :3PP002: 3P* -18.205861997 Ry :3P 002: 3P -17.435115387 Ry :3DD002: 3D* -8.348245824 Ry :3D 002: 3D -8.213757417 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.563843791 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994593 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.995040 0.000000 9865.835606 9984.830646 :RTO002: 2 163.584591 0.000000 72195.802686 72359.387277 :RTO003: 3 15.034846 0.000000 304.054449 319.089295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5500309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3116185 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8815029 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4119642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.97904 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6121636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4179249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8776839 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3640759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0837063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030333 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0575562 :DIS : CHARGE DISTANCE ( 0.0837063 for atom 1 spin 1) 0.0518816 :BIG check (qbig,qrms,qtot) 0.279D-01 0.412D-01 0.519D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.681148197975870E-006 5 :PLANE: INTERSTITIAL TOTAL 16.92511 DISTAN 0.919D-01 % :CHARG: CLM CHARGE TOTAL 5.19158 DISTAN 0.480D+00 % :REDuction and DMIX in Broyd: 1.0014 0.2000 :INFO : Dynamic rescale 0.366D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Bounds 0.276D-01 0.200D+00 0.199D+01 0.276D-01 :DIRM : MEMORY 8/8 RESCALE 3.660 RED 1.030 PRED 0.051 NEXT 0.050 :INFO : DMIXM and Projections 0.276D-01 0.503D-01 :DIRP : |BROYD|= 0.352D-02 |PRATT|= 0.614D-02 ANGLE= 138.6 DEGREES :DIRB : |BROYD|= 0.981D-02 |PRATT|= 0.263D-01 ANGLE= 127.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6112786 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4188156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8774228 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3641610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60186303 ------- SrVO3.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.70253E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44489E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56284E+00 :EFG003: EFG = 6.52470 *10**21 V / m**2 V20 TOT/SRF= 5.65056 1.06977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.26235 0.00000 0.00000 -3.26235 0.00000 0.00000 0.00000 -3.26235 0.00000 0.00000 -3.26235 0.00000 0.00000 0.00000 6.52470 0.00000 0.00000 6.52470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2278460E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2278460E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5258993E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5258993E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5721891E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5721891E-03 :DEN : DENSITY INTEGRAL = -3643.66280669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81817 0.00000 -0.81817 v5,v5c,v5x -0.81817 0.00000 -0.81817 :VZERY:v0,v0c,v0x -0.81817 0.00000 -0.81817 v5,v5c,v5x -0.81817 0.00000 -0.81817 :VZERX:v0,v0c,v0x -2.95574 -1.93273 -1.02301 v5,v5c,v5x -3.82584 -2.47521 -1.35063 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3269 E(BOTTOM)= -4.578 E(TOP)= -4.076 2 3 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4117 E(BOTTOM)= -2.800 E(TOP)= -2.023 1 2 156 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.096 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9256 E(BOTTOM)= -2.190 E(TOP)= -1.661 3 4 180 LOCAL ORBITAL :E1_0002: E( 1)= -0.5874 E(BOTTOM)= -1.051 E(TOP)= -0.124 2 3 175 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6382 E(BOTTOM)= -1.862 E(TOP)= 0.586 1 2 225 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2769348 -2.3500555 -2.3500539 -2.3500539 -1.8852143 :EIG00006: -0.8155718 -0.7289610 -0.7289610 -0.5632738 -0.5632738 :EIG00011: -0.5623377 0.2480615 0.2501923 0.2501923 0.3958310 :EIG00016: 0.3958310 0.4041284 0.4500384 0.4553304 0.4553304 :EIG00021: 0.5180962 0.5187205 0.5187205 0.6744883 0.6744883 :EIG00026: 0.9145917 0.9145917 0.9974771 1.1265055 1.1269768 :EIG00031: 1.1269768 1.5950612 1.7794592 1.7794592 1.7849626 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68830 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.309242 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1075 6.0418 2.0994 0.0495 0.0000 0.0000 0.0000 1.0903 1.0091 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0053 -4.2219 5.8592 -2.3314 0.0823 -0.7203 0.0074 -0.7175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1021 0.1801 0.1826 0.2468 2.0172 0.3821 0.0422 0.2879 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881951 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9972 5.6445 0.2087 0.0255 0.0000 0.0000 0.0000 0.0641 0.1446 0.0000 0.0000 0.0000 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: 1.9537 -1.8783 5.4615 -0.5656 0.0081 -0.7277 0.0020 -0.7180 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: 0.0435 0.3538 0.1830 0.3642 0.2005 0.3327 0.0235 0.3133 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.412270 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6229 3.7728 0.0126 0.0031 1.1926 2.5802 0.0000 0.0052 0.0006 0.0008 0.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5990 -0.7393 0.0186 -1.2832 0.0037 -1.8888 0.0010 -2.3204 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0239 0.2745 3.7541 0.2910 0.0089 0.4089 0.0021 0.3218 :VZZ003: EFG INSIDE SPHERE 3 = 5.994109 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.978595 :SUM : SUM OF EIGENVALUES = -28.321817573 :XSUM : SUM OF EIGENVALUES = -36.030465314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.39147582736 Phidc= 5.92625536563 Eimp-TrlogGimp= -0.263462139108 Tr(Sigma*G)/2-Phidc= -3.53477953827 = 9.57864372273 sum_i Sigma_oo(i)*n(i)/2= 5.67271262824 *n/2= 5.67654887573 :EORB -0.259801526924 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.345997632 Ry :2S 001: 2S -43.452430664 Ry :2PP001: 2P* -36.484657324 Ry :2P 001: 2P -35.963152767 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.774644854 Ry :2S 002: 2S -157.385657264 Ry :2PP002: 2P* -143.123853287 Ry :2P 002: 2P -138.095854460 Ry :3S 002: 3S -23.385130639 Ry :3PP002: 3P* -18.206343311 Ry :3P 002: 3P -17.435594174 Ry :3DD002: 3D* -8.348727777 Ry :3D 002: 3D -8.214238471 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.563581594 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994594 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 118.990402 0.000000 9865.837278 9984.827680 :RTO002: 2 163.590589 0.000000 72195.807700 72359.398289 :RTO003: 3 15.034419 0.000000 304.054255 319.088674 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5507547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3092420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8818971 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4122695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.97870 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6112786 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4188156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8774228 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3641610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0868263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0576307 :DIS : CHARGE DISTANCE ( 0.0868263 for atom 1 spin 1) 0.0525249 :BIG check (qbig,qrms,qtot) 0.289D-01 0.418D-01 0.525D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.947282686265904E-006 5 :PLANE: INTERSTITIAL TOTAL 16.92501 DISTAN 0.932D-01 % :CHARG: CLM CHARGE TOTAL 5.19159 DISTAN 0.490D+00 % :REDuction and DMIX in Broyd: 1.0003 0.2000 :INFO : Dynamic rescale 0.370D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Bounds 0.270D-01 0.200D+00 0.205D+01 0.270D-01 :DIRM : MEMORY 8/8 RESCALE 3.696 RED 1.020 PRED 0.050 NEXT 0.049 :INFO : DMIXM and Projections 0.270D-01 0.487D-01 :DIRP : |BROYD|= 0.105D-01 |PRATT|= 0.616D-02 ANGLE= 63.0 DEGREES :DIRB : |BROYD|= 0.244D-01 |PRATT|= 0.264D-01 ANGLE= 65.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6142092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4168686 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8775764 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3637819 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60209284 ------- SrVO3.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.69820E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44535E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56297E+00 :EFG003: EFG = 6.58626 *10**21 V / m**2 V20 TOT/SRF= 5.70387 1.07087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.29313 0.00000 0.00000 -3.29313 0.00000 0.00000 0.00000 -3.29313 0.00000 0.00000 -3.29313 0.00000 0.00000 0.00000 6.58626 0.00000 0.00000 6.58626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2283380E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2283380E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5256612E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5256612E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5729944E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5729944E-03 :DEN : DENSITY INTEGRAL = -3643.63745680 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81827 0.00000 -0.81827 v5,v5c,v5x -0.81827 0.00000 -0.81827 :VZERY:v0,v0c,v0x -0.81827 0.00000 -0.81827 v5,v5c,v5x -0.81827 0.00000 -0.81827 :VZERX:v0,v0c,v0x -2.95569 -1.93261 -1.02308 v5,v5c,v5x -3.82800 -2.47712 -1.35088 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3286 E(BOTTOM)= -4.579 E(TOP)= -4.078 2 3 156 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4133 E(BOTTOM)= -2.802 E(TOP)= -2.025 1 2 154 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.097 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9251 E(BOTTOM)= -2.190 E(TOP)= -1.660 3 4 176 LOCAL ORBITAL :E1_0002: E( 1)= -0.5869 E(BOTTOM)= -1.051 E(TOP)= -0.123 2 3 173 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6383 E(BOTTOM)= -1.862 E(TOP)= 0.586 1 2 226 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2786677 -2.3516853 -2.3516838 -2.3516838 -1.8847038 :EIG00006: -0.8156846 -0.7291124 -0.7291124 -0.5627906 -0.5627906 :EIG00011: -0.5618549 0.2478920 0.2500139 0.2500139 0.3957481 :EIG00016: 0.3957481 0.4040852 0.4498078 0.4551494 0.4551494 :EIG00021: 0.5169834 0.5175849 0.5175849 0.6730690 0.6730690 :EIG00026: 0.9149734 0.9149734 0.9976871 1.1267794 1.1272488 :EIG00031: 1.1272488 1.5947143 1.7794597 1.7794597 1.7849597 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.68710 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.314428 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1075 6.0420 2.1044 0.0495 0.0000 0.0000 0.0000 1.0944 1.0100 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0053 -4.2236 5.8594 -2.3331 0.0824 -0.7204 0.0074 -0.7177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1022 0.1795 0.1826 0.2463 2.0220 0.3812 0.0422 0.2877 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6442 0.2083 0.0255 0.0000 0.0000 0.0000 0.0640 0.1443 0.0000 0.0000 0.0000 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: 1.9536 -1.8778 5.4611 -0.5651 0.0081 -0.7278 0.0020 -0.7181 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: 0.0435 0.3536 0.1831 0.3640 0.2002 0.3326 0.0235 0.3132 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.411693 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6230 3.7721 0.0126 0.0031 1.1920 2.5801 0.0000 0.0052 0.0006 0.0008 0.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5990 -0.7395 0.0186 -1.2823 0.0037 -1.8886 0.0010 -2.3216 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0240 0.2745 3.7535 0.2908 0.0089 0.4081 0.0021 0.3211 :VZZ003: EFG INSIDE SPHERE 3 = 6.028051 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.979632 :SUM : SUM OF EIGENVALUES = -28.335936289 :XSUM : SUM OF EIGENVALUES = -36.027015782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.39147582736 Phidc= 5.92625536563 Eimp-TrlogGimp= -0.263462139108 Tr(Sigma*G)/2-Phidc= -3.53477953827 = 9.57864372273 sum_i Sigma_oo(i)*n(i)/2= 5.67271262824 *n/2= 5.67654887573 :EORB -0.259801526924 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.348509671 Ry :2S 001: 2S -43.454984550 Ry :2PP001: 2P* -36.487218632 Ry :2P 001: 2P -35.965713176 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.773920067 Ry :2S 002: 2S -157.384962919 Ry :2PP002: 2P* -143.123152592 Ry :2P 002: 2P -138.095154838 Ry :3S 002: 3S -23.384521992 Ry :3PP002: 3P* -18.205733779 Ry :3P 002: 3P -17.434986773 Ry :3DD002: 3D* -8.348116336 Ry :3D 002: 3D -8.213627778 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.564128380 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994593 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.003556 0.000000 9865.838518 9984.842074 :RTO002: 2 163.584512 0.000000 72195.803541 72359.388052 :RTO003: 3 15.035923 0.000000 304.054663 319.090585 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5489028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3144276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8812054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4116931 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.97961 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6142092 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4168686 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8775764 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3637819 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0795874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029979 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0577805 :DIS : CHARGE DISTANCE ( 0.0795874 for atom 1 spin 1) 0.0511853 :BIG check (qbig,qrms,qtot) 0.265D-01 0.404D-01 0.512D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.522843317442891E-006 5 :PLANE: INTERSTITIAL TOTAL 16.93070 DISTAN 0.911D-01 % :CHARG: CLM CHARGE TOTAL 5.19159 DISTAN 0.470D+00 % :REDuction and DMIX in Broyd: 1.0027 0.2000 :INFO : Dynamic rescale 0.375D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Bounds 0.281D-01 0.200D+00 0.542D+00 0.281D-01 :DIRM : MEMORY 8/8 RESCALE 3.749 RED 0.962 PRED 0.049 NEXT 0.184 :INFO : DMIXM and Projections 0.281D-01 0.184D+00 :DIRP : |BROYD|= 0.631D-01 |PRATT|= 0.636D-02 ANGLE= 33.6 DEGREES :DIRB : |BROYD|= 0.150D+00 |PRATT|= 0.264D-01 ANGLE= 40.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6209008 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.4016392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8803308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3657097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60162446 ------- SrVO3.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.62964E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44832E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56331E+00 :EFG003: EFG = 7.17131 *10**21 V / m**2 V20 TOT/SRF= 6.21053 1.08853 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.58565 0.00000 0.00000 -3.58565 0.00000 0.00000 0.00000 -3.58565 0.00000 0.00000 -3.58565 0.00000 0.00000 0.00000 7.17131 0.00000 0.00000 7.17131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2330606E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2330606E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5306638E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5306638E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5730702E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5730702E-03 :DEN : DENSITY INTEGRAL = -3643.58392753 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81849 0.00000 -0.81849 v5,v5c,v5x -0.81849 0.00000 -0.81849 :VZERY:v0,v0c,v0x -0.81849 0.00000 -0.81849 v5,v5c,v5x -0.81849 0.00000 -0.81849 :VZERX:v0,v0c,v0x -2.94888 -1.92417 -1.02470 v5,v5c,v5x -3.83889 -2.48720 -1.35168 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3418 E(BOTTOM)= -4.592 E(TOP)= -4.092 2 3 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4261 E(BOTTOM)= -2.814 E(TOP)= -2.039 1 2 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.108 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9208 E(BOTTOM)= -2.186 E(TOP)= -1.656 3 4 177 LOCAL ORBITAL :E1_0002: E( 1)= -0.5828 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 177 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6375 E(BOTTOM)= -1.862 E(TOP)= 0.587 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2919102 -2.3643580 -2.3643566 -2.3643566 -1.8804765 :EIG00006: -0.8154217 -0.7289651 -0.7289651 -0.5589084 -0.5589084 :EIG00011: -0.5579735 0.2473600 0.2494073 0.2494073 0.3964915 :EIG00016: 0.3964915 0.4053092 0.4491428 0.4551116 0.4551116 :EIG00021: 0.5080923 0.5084203 0.5084203 0.6620390 0.6620390 :EIG00026: 0.9176034 0.9176034 0.9993018 1.1287317 1.1291871 :EIG00031: 1.1291871 1.5912856 1.7800411 1.7800411 1.7854805 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67746 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.358370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1081 6.0432 2.1464 0.0496 0.0000 0.0000 0.0000 1.1278 1.0186 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0056 -4.2363 5.8606 -2.3457 0.0837 -0.7200 0.0074 -0.7173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1025 0.1786 0.1826 0.2444 2.0627 0.3750 0.0423 0.2868 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.878485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9969 5.6433 0.2068 0.0254 0.0000 0.0000 0.0000 0.0635 0.1433 0.0000 0.0000 0.0000 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: 1.9535 -1.8736 5.4593 -0.5612 0.0081 -0.7273 0.0020 -0.7176 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: 0.0433 0.3531 0.1839 0.3638 0.1987 0.3320 0.0234 0.3122 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.400221 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6227 3.7608 0.0127 0.0031 1.1854 2.5754 0.0000 0.0054 0.0006 0.0008 0.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5982 -0.7392 0.0187 -1.2763 0.0037 -1.8844 0.0010 -2.3310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0244 0.2740 3.7421 0.2900 0.0090 0.4024 0.0021 0.3166 :VZZ003: EFG INSIDE SPHERE 3 = 6.254397 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.983639 :SUM : SUM OF EIGENVALUES = -28.422399677 :XSUM : SUM OF EIGENVALUES = -35.949937380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.39147582736 Phidc= 5.92625536563 Eimp-TrlogGimp= -0.263462139108 Tr(Sigma*G)/2-Phidc= -3.53477953827 = 9.57864372273 sum_i Sigma_oo(i)*n(i)/2= 5.67271262824 *n/2= 5.67654887573 :EORB -0.259801526924 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.361509060 Ry :2S 001: 2S -43.469989983 Ry :2PP001: 2P* -36.502021496 Ry :2P 001: 2P -35.980529804 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.766821584 Ry :2S 002: 2S -157.378282311 Ry :2PP002: 2P* -143.116395854 Ry :2P 002: 2P -138.088411098 Ry :3S 002: 3S -23.378744360 Ry :3PP002: 3P* -18.199949378 Ry :3P 002: 3P -17.429226744 Ry :3DD002: 3D* -8.342327995 Ry :3D 002: 3D -8.207848119 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.562984957 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994585 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.075386 0.000000 9865.814276 9984.889663 :RTO002: 2 163.526866 0.000000 72195.755220 72359.282086 :RTO003: 3 15.030843 0.000000 304.055133 319.085976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5462050 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3583700 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8784310 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.4002214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98367 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6209008 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.4016392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8803308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3657097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0286431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0080417 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0428587 :DIS : CHARGE DISTANCE ( 0.0428587 for atom 3 spin 1) 0.0330522 :BIG check (qbig,qrms,qtot) 0.143D-01 0.253D-01 0.331D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.183723059870423E-006 5 :PLANE: INTERSTITIAL TOTAL 16.94120 DISTAN 0.672D-01 % :CHARG: CLM CHARGE TOTAL 5.19153 DISTAN 0.305D+00 % :REDuction and DMIX in Broyd: 1.0360 0.2000 :INFO : Dynamic rescale 0.376D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Bounds 0.430D-01 0.200D+00 0.345D+00 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 3.759 RED 0.654 PRED 0.184 NEXT 0.290 :INFO : DMIXM and Projections 0.430D-01 0.290D+00 :DIRP : |BROYD|= 0.288D-01 |PRATT|= 0.720D-02 ANGLE= 51.0 DEGREES :DIRB : |BROYD|= 0.602D-01 |PRATT|= 0.264D-01 ANGLE= 43.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6170743 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3998902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8797078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3677759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60053781 ------- SrVO3.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.61601E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44852E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56391E+00 :EFG003: EFG = 7.48073 *10**21 V / m**2 V20 TOT/SRF= 6.47850 1.09238 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.74037 0.00000 0.00000 -3.74037 0.00000 0.00000 0.00000 -3.74037 0.00000 0.00000 -3.74037 0.00000 0.00000 0.00000 7.48073 0.00000 0.00000 7.48073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2354698E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2354698E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5327769E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5327769E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5665310E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5665310E-03 :DEN : DENSITY INTEGRAL = -3643.64253019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81838 0.00000 -0.81838 v5,v5c,v5x -0.81838 0.00000 -0.81838 :VZERY:v0,v0c,v0x -0.81838 0.00000 -0.81838 v5,v5c,v5x -0.81838 0.00000 -0.81838 :VZERX:v0,v0c,v0x -2.94847 -1.92279 -1.02568 v5,v5c,v5x -3.83934 -2.48703 -1.35231 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3422 E(BOTTOM)= -4.592 E(TOP)= -4.092 2 3 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4265 E(BOTTOM)= -2.814 E(TOP)= -2.039 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.108 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9207 E(BOTTOM)= -2.185 E(TOP)= -1.656 3 4 177 LOCAL ORBITAL :E1_0002: E( 1)= -0.5827 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 172 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6357 E(BOTTOM)= -1.860 E(TOP)= 0.589 1 2 224 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2922851 -2.3647738 -2.3647725 -2.3647725 -1.8803830 :EIG00006: -0.8141801 -0.7276351 -0.7276351 -0.5587777 -0.5587777 :EIG00011: -0.5578419 0.2483461 0.2503857 0.2503857 0.3978900 :EIG00016: 0.3978900 0.4068191 0.4503184 0.4564289 0.4564289 :EIG00021: 0.5079644 0.5082382 0.5082382 0.6617593 0.6617593 :EIG00026: 0.9179210 0.9179210 0.9999040 1.1289211 1.1293741 :EIG00031: 1.1293741 1.5914036 1.7809779 1.7809779 1.7863939 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67738 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.363150 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1083 6.0434 2.1507 0.0497 0.0000 0.0000 0.0000 1.1328 1.0180 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0057 -4.2366 5.8606 -2.3461 0.0840 -0.7187 0.0074 -0.7160 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1026 0.1794 0.1828 0.2455 2.0667 0.3746 0.0423 0.2878 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.879668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9970 5.6435 0.2076 0.0254 0.0000 0.0000 0.0000 0.0638 0.1439 0.0000 0.0000 0.0000 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: 1.9536 -1.8735 5.4596 -0.5611 0.0081 -0.7260 0.0020 -0.7163 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: 0.0434 0.3542 0.1839 0.3651 0.1995 0.3338 0.0234 0.3130 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.396392 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6223 3.7573 0.0127 0.0032 1.1840 2.5733 0.0000 0.0054 0.0006 0.0008 0.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5977 -0.7378 0.0187 -1.2771 0.0037 -1.8827 0.0010 -2.3311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0246 0.2754 3.7386 0.2911 0.0090 0.4031 0.0022 0.3160 :VZZ003: EFG INSIDE SPHERE 3 = 6.262840 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.983627 :SUM : SUM OF EIGENVALUES = -28.397130635 :XSUM : SUM OF EIGENVALUES = -35.903740261 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.42945053845 Phidc= 5.93956017569 Eimp-TrlogGimp= -0.265443288897 Tr(Sigma*G)/2-Phidc= -3.51010963724 = 9.61028354405 sum_i Sigma_oo(i)*n(i)/2= 5.71042299915 *n/2= 5.70808574154 :EORB -0.257988322483 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.360213156 Ry :2S 001: 2S -43.468975791 Ry :2PP001: 2P* -36.500953673 Ry :2P 001: 2P -35.979466459 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.766717833 Ry :2S 002: 2S -157.378194101 Ry :2PP002: 2P* -143.116306233 Ry :2P 002: 2P -138.088321754 Ry :3S 002: 3S -23.378661423 Ry :3PP002: 3P* -18.199866563 Ry :3P 002: 3P -17.429144302 Ry :3DD002: 3D* -8.342246296 Ry :3D 002: 3D -8.207766525 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559623951 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994585 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.069075 0.000000 9865.807390 9984.876465 :RTO002: 2 163.538250 0.000000 72195.754280 72359.292530 :RTO003: 3 15.022954 0.000000 304.053456 319.076410 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5516638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3631503 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8796137 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3963920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98360 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6170743 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3998902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8797078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3677759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0250802 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0077711 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0347428 :DIS : CHARGE DISTANCE ( 0.0347428 for atom 3 spin 1) 0.0274160 :BIG check (qbig,qrms,qtot) 0.116D-01 0.208D-01 0.274D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.095815517770565E-006 5 :PLANE: INTERSTITIAL TOTAL 16.95151 DISTAN 0.597D-01 % :CHARG: CLM CHARGE TOTAL 5.19156 DISTAN 0.269D+00 % :REDuction and DMIX in Broyd: 1.0466 0.2000 :INFO : Dynamic rescale 0.378D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Bounds 0.487D-01 0.200D+00 0.303D+00 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 3.775 RED 0.884 PRED 0.290 NEXT 0.330 :INFO : DMIXM and Projections 0.487D-01 0.330D+00 :DIRP : |BROYD|= 0.193D-02 |PRATT|= 0.727D-02 ANGLE= 99.7 DEGREES :DIRB : |BROYD|= 0.287D-02 |PRATT|= 0.264D-01 ANGLE= 95.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6171056 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3999244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8797696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3677335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.59848479 ------- SrVO3.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.61628E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44850E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56388E+00 :EFG003: EFG = 7.46518 *10**21 V / m**2 V20 TOT/SRF= 6.46504 1.09226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.73259 0.00000 0.00000 -3.73259 0.00000 0.00000 0.00000 -3.73259 0.00000 0.00000 -3.73259 0.00000 0.00000 0.00000 7.46518 0.00000 0.00000 7.46518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2353608E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2353608E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5327891E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5327891E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5670445E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5670445E-03 :DEN : DENSITY INTEGRAL = -3643.64404313 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81838 0.00000 -0.81838 v5,v5c,v5x -0.81838 0.00000 -0.81838 :VZERY:v0,v0c,v0x -0.81838 0.00000 -0.81838 v5,v5c,v5x -0.81838 0.00000 -0.81838 :VZERX:v0,v0c,v0x -2.94839 -1.92277 -1.02563 v5,v5c,v5x -3.83926 -2.48699 -1.35227 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3422 E(BOTTOM)= -4.592 E(TOP)= -4.092 2 3 146 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4265 E(BOTTOM)= -2.814 E(TOP)= -2.039 1 2 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.108 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9207 E(BOTTOM)= -2.185 E(TOP)= -1.656 3 4 178 LOCAL ORBITAL :E1_0002: E( 1)= -0.5826 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 176 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6358 E(BOTTOM)= -1.860 E(TOP)= 0.589 1 2 224 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2922826 -2.3647705 -2.3647691 -2.3647691 -1.8803583 :EIG00006: -0.8142173 -0.7276734 -0.7276734 -0.5587617 -0.5587617 :EIG00011: -0.5578260 0.2483164 0.2503564 0.2503564 0.3978470 :EIG00016: 0.3978470 0.4067736 0.4502853 0.4563927 0.4563927 :EIG00021: 0.5079567 0.5082314 0.5082314 0.6617591 0.6617591 :EIG00026: 0.9179095 0.9179095 0.9998817 1.1289183 1.1293713 :EIG00031: 1.1293713 1.5913876 1.7809462 1.7809462 1.7863627 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67737 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.363004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1083 6.0434 2.1506 0.0497 0.0000 0.0000 0.0000 1.1326 1.0179 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0057 -4.2366 5.8606 -2.3460 0.0840 -0.7187 0.0074 -0.7161 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1026 0.1799 0.1828 0.2455 2.0666 0.3745 0.0423 0.2878 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.879636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9970 5.6435 0.2076 0.0254 0.0000 0.0000 0.0000 0.0638 0.1438 0.0000 0.0000 0.0000 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: 1.9536 -1.8735 5.4596 -0.5610 0.0081 -0.7261 0.0020 -0.7163 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: 0.0434 0.3542 0.1839 0.3651 0.1995 0.3338 0.0234 0.3130 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.396496 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6223 3.7574 0.0127 0.0032 1.1841 2.5733 0.0000 0.0054 0.0006 0.0008 0.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5978 -0.7378 0.0187 -1.2771 0.0037 -1.8827 0.0010 -2.3311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0246 0.2754 3.7387 0.2910 0.0090 0.4031 0.0022 0.3159 :VZZ003: EFG INSIDE SPHERE 3 = 6.263225 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.983620 :SUM : SUM OF EIGENVALUES = -28.397793121 :XSUM : SUM OF EIGENVALUES = -35.904918545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.42945053845 Phidc= 5.93956017569 Eimp-TrlogGimp= -0.265443288897 Tr(Sigma*G)/2-Phidc= -3.51010963724 = 9.61028354405 sum_i Sigma_oo(i)*n(i)/2= 5.71042299915 *n/2= 5.70808574154 :EORB -0.257988322483 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.360153070 Ry :2S 001: 2S -43.468968118 Ry :2PP001: 2P* -36.500940200 Ry :2P 001: 2P -35.979453401 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.766611000 Ry :2S 002: 2S -157.378099693 Ry :2PP002: 2P* -143.116209809 Ry :2P 002: 2P -138.088225676 Ry :3S 002: 3S -23.378587464 Ry :3PP002: 3P* -18.199792524 Ry :3P 002: 3P -17.429070873 Ry :3DD002: 3D* -8.342172648 Ry :3D 002: 3D -8.207693097 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.559678298 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994585 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.069283 0.000000 9865.806658 9984.875940 :RTO002: 2 163.536390 0.000000 72195.753055 72359.289445 :RTO003: 3 15.023292 0.000000 304.053442 319.076734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5515891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3630037 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8795815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3964955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98366 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171056 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3999244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8797696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3677335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0251890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0079216 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0349035 :DIS : CHARGE DISTANCE ( 0.0349035 for atom 3 spin 1) 0.0275642 :BIG check (qbig,qrms,qtot) 0.116D-01 0.209D-01 0.276D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.121636063111841E-006 5 :PLANE: INTERSTITIAL TOTAL 16.95059 DISTAN 0.599D-01 % :CHARG: CLM CHARGE TOTAL 5.19156 DISTAN 0.270D+00 % :REDuction and DMIX in Broyd: 1.0464 0.2000 :INFO : Dynamic rescale 0.378D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Bounds 0.486D-01 0.200D+00 0.369D+00 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 3.784 RED 1.002 PRED 0.330 NEXT 0.271 :INFO : DMIXM and Projections 0.486D-01 0.271D+00 :DIRP : |BROYD|= 0.486D-01 |PRATT|= 0.730D-02 ANGLE= 107.9 DEGREES :DIRB : |BROYD|= 0.768D-01 |PRATT|= 0.264D-01 ANGLE= 74.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6227170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3986389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8792702 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3664580 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.59846709 ------- SrVO3.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.63857E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44792E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56435E+00 :EFG003: EFG = 7.28269 *10**21 V / m**2 V20 TOT/SRF= 6.30700 1.08474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.64135 0.00000 0.00000 -3.64135 0.00000 0.00000 0.00000 -3.64135 0.00000 0.00000 -3.64135 0.00000 0.00000 0.00000 7.28269 0.00000 0.00000 7.28269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2347476E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2347476E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5317447E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5317447E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5815169E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5815169E-03 :DEN : DENSITY INTEGRAL = -3643.77281913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81849 0.00000 -0.81849 v5,v5c,v5x -0.81849 0.00000 -0.81849 :VZERY:v0,v0c,v0x -0.81849 0.00000 -0.81849 v5,v5c,v5x -0.81849 0.00000 -0.81849 :VZERX:v0,v0c,v0x -2.95047 -1.92626 -1.02421 v5,v5c,v5x -3.84036 -2.48772 -1.35264 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3415 E(BOTTOM)= -4.592 E(TOP)= -4.091 2 3 154 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4258 E(BOTTOM)= -2.813 E(TOP)= -2.038 1 2 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.107 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9200 E(BOTTOM)= -2.185 E(TOP)= -1.655 3 4 177 LOCAL ORBITAL :E1_0002: E( 1)= -0.5821 E(BOTTOM)= -1.046 E(TOP)= -0.118 2 3 172 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6350 E(BOTTOM)= -1.860 E(TOP)= 0.590 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2916640 -2.3640542 -2.3640528 -2.3640528 -1.8796201 :EIG00006: -0.8135541 -0.7269544 -0.7269544 -0.5582242 -0.5582242 :EIG00011: -0.5572876 0.2490970 0.2511494 0.2511494 0.3982849 :EIG00016: 0.3982849 0.4071956 0.4510846 0.4571743 0.4571743 :EIG00021: 0.5086991 0.5089616 0.5089616 0.6625018 0.6625018 :EIG00026: 0.9181409 0.9181409 1.0002686 1.1291779 1.1296307 :EIG00031: 1.1296307 1.5921448 1.7814239 1.7814239 1.7868411 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67810 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.363035 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1083 6.0434 2.1507 0.0497 0.0000 0.0000 0.0000 1.1330 1.0177 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0057 -4.2360 5.8607 -2.3453 0.0839 -0.7180 0.0074 -0.7153 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1026 0.1804 0.1827 0.2462 2.0667 0.3755 0.0423 0.2886 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.879576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9970 5.6432 0.2078 0.0254 0.0000 0.0000 0.0000 0.0638 0.1440 0.0000 0.0000 0.0000 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: 1.9535 -1.8727 5.4591 -0.5605 0.0081 -0.7254 0.0020 -0.7156 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: 0.0434 0.3547 0.1840 0.3655 0.1997 0.3343 0.0235 0.3135 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.395869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6223 3.7568 0.0127 0.0031 1.1837 2.5732 0.0000 0.0054 0.0006 0.0008 0.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5977 -0.7372 0.0187 -1.2757 0.0037 -1.8836 0.0010 -2.3301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0246 0.2760 3.7382 0.2917 0.0090 0.4037 0.0021 0.3172 :VZZ003: EFG INSIDE SPHERE 3 = 6.280505 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.983596 :SUM : SUM OF EIGENVALUES = -28.370862895 :XSUM : SUM OF EIGENVALUES = -35.879416482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.42945053845 Phidc= 5.93956017569 Eimp-TrlogGimp= -0.265443288897 Tr(Sigma*G)/2-Phidc= -3.51010963724 = 9.61028354405 sum_i Sigma_oo(i)*n(i)/2= 5.71042299915 *n/2= 5.70808574154 :EORB -0.257988322483 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.357760118 Ry :2S 001: 2S -43.468496645 Ry :2PP001: 2P* -36.500263808 Ry :2P 001: 2P -35.978791412 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.762876134 Ry :2S 002: 2S -157.374864270 Ry :2PP002: 2P* -143.112897948 Ry :2P 002: 2P -138.084927060 Ry :3S 002: 3S -23.376079370 Ry :3PP002: 3P* -18.197282525 Ry :3P 002: 3P -17.426583755 Ry :3DD002: 3D* -8.339683108 Ry :3D 002: 3D -8.205211716 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.557496905 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994577 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.082646 0.000000 9865.781386 9984.864032 :RTO002: 2 163.496802 0.000000 72195.706674 72359.203476 :RTO003: 3 15.022010 0.000000 304.049416 319.071427 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5533613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3630348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8795216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3958687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98352 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6227170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3986389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8792702 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3664580 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0241829 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0135080 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0331483 :DIS : CHARGE DISTANCE ( 0.0331483 for atom 3 spin 1) 0.0274272 :BIG check (qbig,qrms,qtot) 0.110D-01 0.202D-01 0.274D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.681144352064253E-006 5 :PLANE: INTERSTITIAL TOTAL 16.96370 DISTAN 0.703D-01 % :CHARG: CLM CHARGE TOTAL 5.19147 DISTAN 0.258D+00 % :REDuction and DMIX in Broyd: 1.0466 0.2000 :INFO : Dynamic rescale 0.373D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Bounds 0.499D-01 0.200D+00 0.342D+00 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.734 RED 0.973 PRED 0.271 NEXT 0.292 :INFO : DMIXM and Projections 0.499D-01 0.292D+00 :DIRP : |BROYD|= 0.268D-01 |PRATT|= 0.868D-02 ANGLE= 142.4 DEGREES :DIRB : |BROYD|= 0.452D-01 |PRATT|= 0.264D-01 ANGLE= 134.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6271705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3998606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8776655 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3651011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.59890505 ------- SrVO3.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.66282E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44757E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56497E+00 :EFG003: EFG = 7.23909 *10**21 V / m**2 V20 TOT/SRF= 6.26924 1.07843 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.61954 0.00000 0.00000 -3.61954 0.00000 0.00000 0.00000 -3.61954 0.00000 0.00000 -3.61954 0.00000 0.00000 0.00000 7.23909 0.00000 0.00000 7.23909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2344323E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2344323E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5290240E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5290240E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5806457E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5806457E-03 :DEN : DENSITY INTEGRAL = -3643.77266159 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81866 0.00000 -0.81866 v5,v5c,v5x -0.81866 0.00000 -0.81866 :VZERY:v0,v0c,v0x -0.81866 0.00000 -0.81866 v5,v5c,v5x -0.81866 0.00000 -0.81866 :VZERX:v0,v0c,v0x -2.95443 -1.93083 -1.02360 v5,v5c,v5x -3.84131 -2.48808 -1.35323 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3397 E(BOTTOM)= -4.590 E(TOP)= -4.090 2 3 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4239 E(BOTTOM)= -2.811 E(TOP)= -2.037 1 2 149 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.105 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9207 E(BOTTOM)= -2.185 E(TOP)= -1.656 3 4 175 LOCAL ORBITAL :E1_0002: E( 1)= -0.5827 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 172 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6348 E(BOTTOM)= -1.859 E(TOP)= 0.590 1 2 226 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2898642 -2.3622341 -2.3622327 -2.3622327 -1.8803182 :EIG00006: -0.8131720 -0.7265561 -0.7265561 -0.5588260 -0.5588260 :EIG00011: -0.5578893 0.2496322 0.2516973 0.2516973 0.3985081 :EIG00016: 0.3985081 0.4073404 0.4516152 0.4575939 0.4575939 :EIG00021: 0.5102187 0.5105240 0.5105240 0.6641968 0.6641968 :EIG00026: 0.9180108 0.9180108 1.0004102 1.1290137 1.1294671 :EIG00031: 1.1294671 1.5932084 1.7817290 1.7817290 1.7871553 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67967 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.357779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1082 6.0433 2.1457 0.0496 0.0000 0.0000 0.0000 1.1294 1.0163 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0057 -4.2343 5.8606 -2.3435 0.0837 -0.7177 0.0074 -0.7150 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1025 0.1814 0.1827 0.2471 2.0620 0.3765 0.0422 0.2891 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.880301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9970 5.6436 0.2081 0.0255 0.0000 0.0000 0.0000 0.0639 0.1442 0.0000 0.0000 0.0000 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: 1.9536 -1.8734 5.4598 -0.5611 0.0081 -0.7250 0.0020 -0.7153 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: 0.0434 0.3552 0.1838 0.3660 0.2000 0.3348 0.0235 0.3139 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.397558 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6224 3.7585 0.0127 0.0031 1.1845 2.5740 0.0000 0.0054 0.0006 0.0008 0.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5978 -0.7368 0.0186 -1.2768 0.0037 -1.8847 0.0010 -2.3287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0245 0.2764 3.7398 0.2922 0.0090 0.4045 0.0021 0.3182 :VZZ003: EFG INSIDE SPHERE 3 = 6.263505 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.983327 :SUM : SUM OF EIGENVALUES = -28.348944650 :XSUM : SUM OF EIGENVALUES = -35.877293334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.42945053845 Phidc= 5.93956017569 Eimp-TrlogGimp= -0.265443288897 Tr(Sigma*G)/2-Phidc= -3.51010963724 = 9.61028354405 sum_i Sigma_oo(i)*n(i)/2= 5.71042299915 *n/2= 5.70808574154 :EORB -0.257988322483 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.357773468 Ry :2S 001: 2S -43.467933231 Ry :2PP001: 2P* -36.499785948 Ry :2P 001: 2P -35.978306809 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.763980031 Ry :2S 002: 2S -157.375930353 Ry :2PP002: 2P* -143.113972780 Ry :2P 002: 2P -138.086000426 Ry :3S 002: 3S -23.377019837 Ry :3PP002: 3P* -18.198224091 Ry :3P 002: 3P -17.427522226 Ry :3DD002: 3D* -8.340626902 Ry :3D 002: 3D -8.206154372 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.557284512 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994578 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.087709 0.000000 9865.792532 9984.880240 :RTO002: 2 163.509480 0.000000 72195.712550 72359.222030 :RTO003: 3 15.024046 0.000000 304.048444 319.072490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5526407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3577794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8802472 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3975584 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98334 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6271705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3998606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8776655 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3651011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0277894 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0125907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0361353 :DIS : CHARGE DISTANCE ( 0.0361353 for atom 3 spin 1) 0.0297572 :BIG check (qbig,qrms,qtot) 0.120D-01 0.220D-01 0.298D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.497107064246730E-006 5 :PLANE: INTERSTITIAL TOTAL 16.98359 DISTAN 0.806D-01 % :CHARG: CLM CHARGE TOTAL 5.19150 DISTAN 0.282D+00 % :REDuction and DMIX in Broyd: 1.0422 0.2000 :INFO : Dynamic rescale 0.364D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Bounds 0.454D-01 0.200D+00 0.243D+00 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 3.637 RED 1.100 PRED 0.292 NEXT 0.412 :INFO : DMIXM and Projections 0.454D-01 0.412D+00 :DIRP : |BROYD|= 0.149D+00 |PRATT|= 0.883D-02 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.370D+00 |PRATT|= 0.263D-01 ANGLE= 34.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5938735 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3896217 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8830876 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3778057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.59929280 ------- SrVO3.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.51248E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44942E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56379E+00 :EFG003: EFG = 8.23607 *10**21 V / m**2 V20 TOT/SRF= 7.13265 1.11789 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.11804 0.00000 0.00000 -4.11804 0.00000 0.00000 0.00000 -4.11804 0.00000 0.00000 -4.11804 0.00000 0.00000 0.00000 8.23607 0.00000 0.00000 8.23607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2427186E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2427186E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5505484E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5505484E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5741018E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5741018E-03 :DEN : DENSITY INTEGRAL = -3643.94928709 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81747 0.00000 -0.81747 v5,v5c,v5x -0.81747 0.00000 -0.81747 :VZERY:v0,v0c,v0x -0.81747 0.00000 -0.81747 v5,v5c,v5x -0.81747 0.00000 -0.81747 :VZERX:v0,v0c,v0x -2.93478 -1.90565 -1.02913 v5,v5c,v5x -3.83663 -2.48442 -1.35221 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3485 E(BOTTOM)= -4.599 E(TOP)= -4.098 2 3 155 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4331 E(BOTTOM)= -2.821 E(TOP)= -2.045 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.116 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9175 E(BOTTOM)= -2.182 E(TOP)= -1.653 3 4 176 LOCAL ORBITAL :E1_0002: E( 1)= -0.5797 E(BOTTOM)= -1.044 E(TOP)= -0.115 2 3 176 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6307 E(BOTTOM)= -1.857 E(TOP)= 0.595 1 2 220 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2985872 -2.3712083 -2.3712070 -2.3712070 -1.8771989 :EIG00006: -0.8110806 -0.7242372 -0.7242372 -0.5560172 -0.5560172 :EIG00011: -0.5550776 0.2502649 0.2522534 0.2522534 0.4016957 :EIG00016: 0.4016957 0.4112739 0.4527139 0.4597625 0.4597625 :EIG00021: 0.5033526 0.5033526 0.5034978 0.6561299 0.6561299 :EIG00026: 0.9193007 0.9193007 1.0014260 1.1301006 1.1305447 :EIG00031: 1.1305447 1.5888169 1.7831232 1.7831232 1.7884400 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.400495 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1092 6.0446 2.1857 0.0500 0.0000 0.0000 0.0000 1.1582 1.0275 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0060 -4.2422 5.8611 -2.3523 0.0855 -0.7152 0.0074 -0.7126 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1031 0.1793 0.1836 0.2463 2.1002 0.3725 0.0426 0.2893 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6432 0.2092 0.0255 0.0000 0.0000 0.0000 0.0643 0.1449 0.0000 0.0000 0.0000 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: 1.9535 -1.8703 5.4583 -0.5583 0.0082 -0.7224 0.0020 -0.7127 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: 0.0436 0.3568 0.1849 0.3679 0.2011 0.3361 0.0236 0.3151 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.376297 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6209 3.7384 0.0129 0.0032 1.1768 2.5617 0.0000 0.0055 0.0006 0.0008 0.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5957 -0.7343 0.0187 -1.2751 0.0037 -1.8745 0.0010 -2.3352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0252 0.2772 3.7197 0.2928 0.0091 0.4023 0.0022 0.3151 :VZZ003: EFG INSIDE SPHERE 3 = 6.317792 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.984755 :SUM : SUM OF EIGENVALUES = -28.370040742 :XSUM : SUM OF EIGENVALUES = -35.748004658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.42945053845 Phidc= 5.93956017569 Eimp-TrlogGimp= -0.265443288897 Tr(Sigma*G)/2-Phidc= -3.51010963724 = 9.61028354405 sum_i Sigma_oo(i)*n(i)/2= 5.71042299915 *n/2= 5.70808574154 :EORB -0.257988322483 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.352336820 Ry :2S 001: 2S -43.466280874 Ry :2PP001: 2P* -36.497538328 Ry :2P 001: 2P -35.976106803 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.759867054 Ry :2S 002: 2S -157.371872918 Ry :2PP002: 2P* -143.109905877 Ry :2P 002: 2P -138.081935214 Ry :3S 002: 3S -23.373106360 Ry :3PP002: 3P* -18.194311678 Ry :3P 002: 3P -17.423615031 Ry :3DD002: 3D* -8.336721480 Ry :3D 002: 3D -8.202250947 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.547457023 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994573 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.040458 0.000000 9865.715334 9984.755793 :RTO002: 2 163.486421 0.000000 72195.703744 72359.190165 :RTO003: 3 14.989255 0.000000 304.046980 319.036235 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5742916 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.4004948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8812241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3762967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98490 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5938735 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3896217 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8830876 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3778057 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0222372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0143431 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0059469 :DIS : CHARGE DISTANCE ( 0.0222372 for atom 1 spin 1) 0.0108842 :BIG check (qbig,qrms,qtot) 0.741D-02 0.898D-02 0.109D-01 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.368067259242067E-007 5 :PLANE: INTERSTITIAL TOTAL 16.91874 DISTAN 0.254D-01 % :CHARG: CLM CHARGE TOTAL 5.19143 DISTAN 0.111D+00 % :REDuction and DMIX in Broyd: 1.0785 0.2000 :INFO : Dynamic rescale 0.360D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Bounds 0.907D-01 0.200D+00 0.115D+00 0.907D-01 :DIRM : MEMORY 8/8 RESCALE 3.601 RED 0.385 PRED 0.412 NEXT 0.870 :INFO : DMIXM and Projections 0.907D-01 0.870D+00 :DIRP : |BROYD|= 0.184D-01 |PRATT|= 0.548D-02 ANGLE= 60.9 DEGREES :DIRB : |BROYD|= 0.442D-01 |PRATT|= 0.202D-01 ANGLE= 38.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5921151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3929903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8829352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3773198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.59951790 ------- SrVO3.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.52221E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44884E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56337E+00 :EFG003: EFG = 7.98506 *10**21 V / m**2 V20 TOT/SRF= 6.91527 1.11483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.99253 0.00000 0.00000 -3.99253 0.00000 0.00000 0.00000 -3.99253 0.00000 0.00000 -3.99253 0.00000 0.00000 0.00000 7.98506 0.00000 0.00000 7.98506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2409108E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2409108E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5492948E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5492948E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5851833E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5851833E-03 :DEN : DENSITY INTEGRAL = -3643.85492449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81741 0.00000 -0.81741 v5,v5c,v5x -0.81741 0.00000 -0.81741 :VZERY:v0,v0c,v0x -0.81741 0.00000 -0.81741 v5,v5c,v5x -0.81741 0.00000 -0.81741 :VZERX:v0,v0c,v0x -2.93511 -1.90636 -1.02875 v5,v5c,v5x -3.83338 -2.48159 -1.35180 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3468 E(BOTTOM)= -4.597 E(TOP)= -4.096 2 3 149 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4314 E(BOTTOM)= -2.819 E(TOP)= -2.043 1 2 146 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.114 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9188 E(BOTTOM)= -2.184 E(TOP)= -1.654 3 4 175 LOCAL ORBITAL :E1_0002: E( 1)= -0.5810 E(BOTTOM)= -1.045 E(TOP)= -0.117 2 3 173 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6315 E(BOTTOM)= -1.857 E(TOP)= 0.594 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2968239 -2.3695226 -2.3695213 -2.3695213 -1.8785086 :EIG00006: -0.8117030 -0.7248603 -0.7248603 -0.5571799 -0.5571799 :EIG00011: -0.5562407 0.2498206 0.2518226 0.2518226 0.4009918 :EIG00016: 0.4009918 0.4104392 0.4523379 0.4591788 0.4591788 :EIG00021: 0.5044433 0.5044433 0.5044833 0.6575199 0.6575199 :EIG00026: 0.9185102 0.9185102 1.0007123 1.1293943 1.1298410 :EIG00031: 1.1298410 1.5890263 1.7824594 1.7824594 1.7877913 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67342 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.395970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1090 6.0443 2.1817 0.0499 0.0000 0.0000 0.0000 1.1479 1.0338 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0060 -4.2405 5.8609 -2.3507 0.0853 -0.7158 0.0074 -0.7132 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1031 0.1719 0.1835 0.2451 2.0964 0.3727 0.0425 0.2907 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6433 0.2092 0.0255 0.0000 0.0000 0.0000 0.0642 0.1450 0.0000 0.0000 0.0000 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: 1.9535 -1.8716 5.4588 -0.5595 0.0082 -0.7231 0.0020 -0.7134 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: 0.0436 0.3560 0.1845 0.3673 0.2011 0.3354 0.0236 0.3153 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.376452 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6209 3.7385 0.0129 0.0032 1.1780 2.5605 0.0000 0.0055 0.0006 0.0008 0.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5959 -0.7349 0.0187 -1.2767 0.0037 -1.8761 0.0010 -2.3341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0250 0.2763 3.7198 0.2925 0.0092 0.4027 0.0022 0.3154 :VZZ003: EFG INSIDE SPHERE 3 = 6.223182 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.980529 :SUM : SUM OF EIGENVALUES = -28.383022326 :XSUM : SUM OF EIGENVALUES = -35.768000330 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.46518537619 Phidc= 5.9354769415 Eimp-TrlogGimp= -0.382889979136 Tr(Sigma*G)/2-Phidc= -3.47029156531 = 9.60116417125 sum_i Sigma_oo(i)*n(i)/2= 5.70017650733 *n/2= 5.698748855 :EORB -0.255061747919 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.352400552 Ry :2S 001: 2S -43.465113150 Ry :2PP001: 2P* -36.496513702 Ry :2P 001: 2P -35.975071733 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.763942454 Ry :2S 002: 2S -157.375476033 Ry :2PP002: 2P* -143.113594098 Ry :2P 002: 2P -138.085608916 Ry :3S 002: 3S -23.375738251 Ry :3PP002: 3P* -18.196952032 Ry :3P 002: 3P -17.426230013 Ry :3DD002: 3D* -8.339369482 Ry :3D 002: 3D -8.204889983 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.549174600 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994579 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.031899 0.000000 9865.733145 9984.765044 :RTO002: 2 163.510425 0.000000 72195.755611 72359.266036 :RTO003: 3 14.991233 0.000000 304.048213 319.039446 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5739633 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3959697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8813046 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3764522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98059 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5921151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3929903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8829352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3773198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0194281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0092283 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0039918 :DIS : CHARGE DISTANCE ( 0.0194281 for atom 1 spin 1) 0.0081264 :BIG check (qbig,qrms,qtot) 0.648D-02 0.714D-02 0.813D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.649693358485033E-007 5 :PLANE: INTERSTITIAL TOTAL 16.90660 DISTAN 0.179D-01 % :CHARG: CLM CHARGE TOTAL 5.19134 DISTAN 0.828D-01 % :REDuction and DMIX in Broyd: 1.0839 0.2000 :INFO : Dynamic rescale 0.358D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Bounds 0.122D+00 0.200D+00 0.411D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 3.580 RED 0.743 PRED 0.870 NEXT 0.243 :INFO : DMIXM and Projections 0.122D+00 0.243D+00 :DIRP : |BROYD|= 0.367D-01 |PRATT|= 0.517D-02 ANGLE= 58.9 DEGREES :DIRB : |BROYD|= 0.114D+00 |PRATT|= 0.202D-01 ANGLE= 37.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6014754 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3957539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8806955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3740251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60197718 ------- SrVO3.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.55831E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44853E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56379E+00 :EFG003: EFG = 7.61557 *10**21 V / m**2 V20 TOT/SRF= 6.59528 1.10433 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.80778 0.00000 0.00000 -3.80778 0.00000 0.00000 0.00000 -3.80778 0.00000 0.00000 -3.80778 0.00000 0.00000 0.00000 7.61557 0.00000 0.00000 7.61557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2386469E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2386469E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5406969E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5406969E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6076028E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6076028E-03 :DEN : DENSITY INTEGRAL = -3643.52835140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81780 0.00000 -0.81780 v5,v5c,v5x -0.81780 0.00000 -0.81780 :VZERY:v0,v0c,v0x -0.81780 0.00000 -0.81780 v5,v5c,v5x -0.81780 0.00000 -0.81780 :VZERX:v0,v0c,v0x -2.94070 -1.91311 -1.02759 v5,v5c,v5x -3.83386 -2.48134 -1.35252 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3465 E(BOTTOM)= -4.597 E(TOP)= -4.096 2 3 152 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4309 E(BOTTOM)= -2.819 E(TOP)= -2.043 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.113 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9215 E(BOTTOM)= -2.186 E(TOP)= -1.657 3 4 173 LOCAL ORBITAL :E1_0002: E( 1)= -0.5833 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 172 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6331 E(BOTTOM)= -1.858 E(TOP)= 0.592 1 2 222 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2965584 -2.3690583 -2.3690570 -2.3690570 -1.8811282 :EIG00006: -0.8126632 -0.7258967 -0.7258967 -0.5593551 -0.5593551 :EIG00011: -0.5584175 0.2491887 0.2512039 0.2512039 0.3997077 :EIG00016: 0.3997077 0.4089914 0.4514991 0.4580995 0.4580995 :EIG00021: 0.5050375 0.5050878 0.5050878 0.6579598 0.6579598 :EIG00026: 0.9176958 0.9176958 1.0000054 1.1283012 1.1287477 :EIG00031: 1.1287477 1.5897013 1.7815262 1.7815262 1.7868870 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67380 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.389181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1088 6.0441 2.1755 0.0498 0.0000 0.0000 0.0000 1.1450 1.0305 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0059 -4.2405 5.8610 -2.3503 0.0848 -0.7170 0.0074 -0.7144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1029 0.1719 0.1831 0.2447 2.0907 0.3728 0.0424 0.2900 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.881625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9971 5.6439 0.2089 0.0255 0.0000 0.0000 0.0000 0.0641 0.1448 0.0000 0.0000 0.0000 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: 1.9536 -1.8742 5.4601 -0.5616 0.0081 -0.7243 0.0020 -0.7146 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: 0.0435 0.3551 0.1837 0.3665 0.2008 0.3346 0.0235 0.3145 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.381661 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6214 3.7433 0.0129 0.0032 1.1795 2.5638 0.0000 0.0054 0.0006 0.0008 0.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5965 -0.7360 0.0186 -1.2796 0.0037 -1.8804 0.0010 -2.3343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0249 0.2757 3.7247 0.2918 0.0091 0.4025 0.0022 0.3155 :VZZ003: EFG INSIDE SPHERE 3 = 6.241970 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.980745 :SUM : SUM OF EIGENVALUES = -28.417532405 :XSUM : SUM OF EIGENVALUES = -35.824172492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.46518537619 Phidc= 5.9354769415 Eimp-TrlogGimp= -0.382889979136 Tr(Sigma*G)/2-Phidc= -3.47029156531 = 9.60116417125 sum_i Sigma_oo(i)*n(i)/2= 5.70017650733 *n/2= 5.698748855 :EORB -0.255061747919 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.362523764 Ry :2S 001: 2S -43.471035779 Ry :2PP001: 2P* -36.502990457 Ry :2P 001: 2P -35.981506171 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.773187907 Ry :2S 002: 2S -157.383639070 Ry :2PP002: 2P* -143.121948359 Ry :2P 002: 2P -138.093930478 Ry :3S 002: 3S -23.381745824 Ry :3PP002: 3P* -18.202976227 Ry :3P 002: 3P -17.432196253 Ry :3DD002: 3D* -8.345400057 Ry :3D 002: 3D -8.210899987 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.553761057 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994596 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.067622 0.000000 9865.803969 9984.871591 :RTO002: 2 163.582395 0.000000 72195.873198 72359.455593 :RTO003: 3 15.003853 0.000000 304.051036 319.054889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5649867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3891814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8815711 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3816608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98072 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6014754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3957539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8806955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3740251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038634 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0092036 :DIS : CHARGE DISTANCE ( 0.0092036 for atom 3 spin 1) 0.0071617 :BIG check (qbig,qrms,qtot) 0.307D-02 0.536D-02 0.716D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.799416715226856E-007 5 :PLANE: INTERSTITIAL TOTAL 16.92428 DISTAN 0.182D-01 % :CHARG: CLM CHARGE TOTAL 5.19120 DISTAN 0.611D-01 % :REDuction and DMIX in Broyd: 1.0858 0.2000 :INFO : Dynamic rescale 0.349D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Bounds 0.161D+00 0.200D+00 0.324D+00 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 3.490 RED 0.759 PRED 0.243 NEXT 0.309 :INFO : DMIXM and Projections 0.161D+00 0.309D+00 :DIRP : |BROYD|= 0.239D-01 |PRATT|= 0.677D-02 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.747D-01 |PRATT|= 0.202D-01 ANGLE= 33.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.161 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5956102 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3951059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8812294 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3760182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60113843 ------- SrVO3.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.54093E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44846E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56364E+00 :EFG003: EFG = 7.66845 *10**21 V / m**2 V20 TOT/SRF= 6.64107 1.10808 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.83422 0.00000 0.00000 -3.83422 0.00000 0.00000 0.00000 -3.83422 0.00000 0.00000 -3.83422 0.00000 0.00000 0.00000 7.66845 0.00000 0.00000 7.66845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2395243E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2395243E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5434420E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5434420E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6161809E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6161809E-03 :DEN : DENSITY INTEGRAL = -3643.52972741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81758 0.00000 -0.81758 v5,v5c,v5x -0.81758 0.00000 -0.81758 :VZERY:v0,v0c,v0x -0.81758 0.00000 -0.81758 v5,v5c,v5x -0.81758 0.00000 -0.81758 :VZERX:v0,v0c,v0x -2.93805 -1.90989 -1.02816 v5,v5c,v5x -3.83178 -2.47934 -1.35244 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3474 E(BOTTOM)= -4.598 E(TOP)= -4.097 2 3 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4318 E(BOTTOM)= -2.820 E(TOP)= -2.044 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.114 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9215 E(BOTTOM)= -2.186 E(TOP)= -1.657 3 4 177 LOCAL ORBITAL :E1_0002: E( 1)= -0.5834 E(BOTTOM)= -1.047 E(TOP)= -0.120 2 3 169 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6324 E(BOTTOM)= -1.858 E(TOP)= 0.593 1 2 220 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2974421 -2.3699767 -2.3699754 -2.3699754 -1.8812081 :EIG00006: -0.8122612 -0.7254299 -0.7254299 -0.5594290 -0.5594290 :EIG00011: -0.5584907 0.2494052 0.2514145 0.2514145 0.4002043 :EIG00016: 0.4002043 0.4095846 0.4518129 0.4585524 0.4585524 :EIG00021: 0.5043763 0.5043763 0.5043894 0.6571347 0.6571347 :EIG00026: 0.9175937 0.9175937 0.9999936 1.1281468 1.1285920 :EIG00031: 1.1285920 1.5892237 1.7816750 1.7816750 1.7870205 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.394695 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1089 6.0443 2.1807 0.0499 0.0000 0.0000 0.0000 1.1488 1.0318 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0059 -4.2412 5.8610 -2.3512 0.0851 -0.7166 0.0074 -0.7140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1030 0.1721 0.1833 0.2448 2.0956 0.3724 0.0424 0.2901 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.882304 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9972 5.6441 0.2093 0.0255 0.0000 0.0000 0.0000 0.0643 0.1451 0.0000 0.0000 0.0000 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: 1.9536 -1.8743 5.4603 -0.5617 0.0082 -0.7238 0.0020 -0.7141 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: 0.0436 0.3554 0.1838 0.3668 0.2012 0.3349 0.0236 0.3148 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.378389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6212 3.7402 0.0129 0.0032 1.1784 2.5618 0.0000 0.0054 0.0006 0.0008 0.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5962 -0.7355 0.0186 -1.2802 0.0037 -1.8796 0.0010 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0250 0.2760 3.7216 0.2920 0.0092 0.4023 0.0022 0.3151 :VZZ003: EFG INSIDE SPHERE 3 = 6.244788 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.981040 :SUM : SUM OF EIGENVALUES = -28.418515901 :XSUM : SUM OF EIGENVALUES = -35.807694422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.46518537619 Phidc= 5.9354769415 Eimp-TrlogGimp= -0.382889979136 Tr(Sigma*G)/2-Phidc= -3.47029156531 = 9.60116417125 sum_i Sigma_oo(i)*n(i)/2= 5.70017650733 *n/2= 5.698748855 :EORB -0.255061747919 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.362546857 Ry :2S 001: 2S -43.471005908 Ry :2PP001: 2P* -36.502948524 Ry :2P 001: 2P -35.981465596 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.773593424 Ry :2S 002: 2S -157.383992398 Ry :2PP002: 2P* -143.122310549 Ry :2P 002: 2P -138.094291132 Ry :3S 002: 3S -23.381990549 Ry :3PP002: 3P* -18.203221569 Ry :3P 002: 3P -17.432438351 Ry :3DD002: 3D* -8.345645241 Ry :3D 002: 3D -8.211144050 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.552037740 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994596 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.063154 0.000000 9865.802142 9984.865296 :RTO002: 2 163.588918 0.000000 72195.879373 72359.468291 :RTO003: 3 14.998163 0.000000 304.050423 319.048586 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5689743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3946953 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3783892 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98109 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5956102 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3951059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8812294 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3760182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010016 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0045837 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0027743 :DIS : CHARGE DISTANCE ( 0.0045837 for atom 2 spin 1) 0.0027816 :BIG check (qbig,qrms,qtot) 0.153D-02 0.212D-02 0.278D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.449569114286294E-008 5 :PLANE: INTERSTITIAL TOTAL 16.91308 DISTAN 0.909D-02 % :CHARG: CLM CHARGE TOTAL 5.19141 DISTAN 0.194D-01 % :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.329D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Bounds 0.322D+00 0.200D+00 0.349D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.289 RED 0.341 PRED 0.309 NEXT 0.287 :INFO : DMIXM and Projections 0.200D+00 0.287D+00 :DIRP : |BROYD|= 0.245D-01 |PRATT|= 0.395D-02 ANGLE= 17.2 DEGREES :DIRB : |BROYD|= 0.575D-01 |PRATT|= 0.850D-02 ANGLE= 33.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5882150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3957402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8824170 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3778759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60097663 ------- SrVO3.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.52746E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44812E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56320E+00 :EFG003: EFG = 7.63614 *10**21 V / m**2 V20 TOT/SRF= 6.61309 1.11019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.81807 0.00000 0.00000 -3.81807 0.00000 0.00000 0.00000 -3.81807 0.00000 0.00000 -3.81807 0.00000 0.00000 0.00000 7.63614 0.00000 0.00000 7.63614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2396749E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2396749E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5457803E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5457803E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6262614E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6262614E-03 :DEN : DENSITY INTEGRAL = -3643.56859454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81729 0.00000 -0.81729 v5,v5c,v5x -0.81729 0.00000 -0.81729 :VZERY:v0,v0c,v0x -0.81729 0.00000 -0.81729 v5,v5c,v5x -0.81729 0.00000 -0.81729 :VZERX:v0,v0c,v0x -2.93467 -1.90639 -1.02827 v5,v5c,v5x -3.82843 -2.47634 -1.35210 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3479 E(BOTTOM)= -4.598 E(TOP)= -4.097 2 3 147 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4324 E(BOTTOM)= -2.820 E(TOP)= -2.045 1 2 150 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.115 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9214 E(BOTTOM)= -2.186 E(TOP)= -1.657 3 4 175 LOCAL ORBITAL :E1_0002: E( 1)= -0.5833 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 174 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6320 E(BOTTOM)= -1.858 E(TOP)= 0.594 1 2 226 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2979766 -2.3705515 -2.3705502 -2.3705502 -1.8811076 :EIG00006: -0.8121609 -0.7252707 -0.7252707 -0.5594173 -0.5594173 :EIG00011: -0.5584784 0.2493976 0.2514057 0.2514057 0.4003436 :EIG00016: 0.4003436 0.4097823 0.4518937 0.4587193 0.4587193 :EIG00021: 0.5038563 0.5038563 0.5039101 0.6565884 0.6565884 :EIG00026: 0.9173012 0.9173012 0.9997415 1.1279090 1.1283539 :EIG00031: 1.1283539 1.5887246 1.7815661 1.7815661 1.7869016 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.397497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1090 6.0444 2.1832 0.0499 0.0000 0.0000 0.0000 1.1507 1.0326 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0060 -4.2417 5.8610 -2.3517 0.0852 -0.7164 0.0074 -0.7138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1030 0.1718 0.1834 0.2450 2.0980 0.3721 0.0425 0.2903 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.882536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9972 5.6439 0.2096 0.0256 0.0000 0.0000 0.0000 0.0644 0.1453 0.0000 0.0000 0.0000 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: 1.9536 -1.8742 5.4600 -0.5617 0.0082 -0.7237 0.0020 -0.7139 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: 0.0436 0.3554 0.1840 0.3667 0.2015 0.3348 0.0236 0.3148 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.376109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6210 3.7381 0.0129 0.0032 1.1776 2.5604 0.0000 0.0055 0.0006 0.0008 0.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5960 -0.7354 0.0186 -1.2800 0.0037 -1.8792 0.0010 -2.3353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0251 0.2761 3.7195 0.2920 0.0092 0.4022 0.0022 0.3149 :VZZ003: EFG INSIDE SPHERE 3 = 6.243492 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.980779 :SUM : SUM OF EIGENVALUES = -28.422319498 :XSUM : SUM OF EIGENVALUES = -35.801748404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.46518537619 Phidc= 5.9354769415 Eimp-TrlogGimp= -0.382889979136 Tr(Sigma*G)/2-Phidc= -3.47029156531 = 9.60116417125 sum_i Sigma_oo(i)*n(i)/2= 5.70017650733 *n/2= 5.698748855 :EORB -0.255061747919 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.363069494 Ry :2S 001: 2S -43.471157329 Ry :2PP001: 2P* -36.503133125 Ry :2P 001: 2P -35.981648098 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.771224692 Ry :2S 002: 2S -157.382046419 Ry :2PP002: 2P* -143.120280208 Ry :2P 002: 2P -138.092274976 Ry :3S 002: 3S -23.381037844 Ry :3PP002: 3P* -18.202256669 Ry :3P 002: 3P -17.431496052 Ry :3DD002: 3D* -8.344656105 Ry :3D 002: 3D -8.210162931 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.550862656 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994592 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.059696 0.000000 9865.805840 9984.865536 :RTO002: 2 163.577883 0.000000 72195.831252 72359.409135 :RTO003: 3 14.993772 0.000000 304.049979 319.043750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5725634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3974972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8824816 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3761091 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98087 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5882150 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3957402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8824170 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3778759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012730 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0021473 :DIS : CHARGE DISTANCE ( 0.0021473 for atom 3 spin 1) 0.0016120 :BIG check (qbig,qrms,qtot) 0.716D-03 0.125D-02 0.161D-02 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.813606860250753E-008 5 :PLANE: INTERSTITIAL TOTAL 16.89342 DISTAN 0.399D-02 % :CHARG: CLM CHARGE TOTAL 5.19161 DISTAN 0.166D-01 % :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.328D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Bounds 0.256D+00 0.200D+00 0.649D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.276 RED 0.782 PRED 0.287 NEXT 0.154 :INFO : DMIXM and Projections 0.200D+00 0.154D+00 :DIRP : |BROYD|= 0.703D-02 |PRATT|= 0.173D-02 ANGLE= 26.9 DEGREES :DIRB : |BROYD|= 0.235D-01 |PRATT|= 0.664D-02 ANGLE= 28.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5901545 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3958304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822251 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3772633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60084179 ------- SrVO3.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.53307E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44815E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56329E+00 :EFG003: EFG = 7.63143 *10**21 V / m**2 V20 TOT/SRF= 6.60902 1.10887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.81572 0.00000 0.00000 -3.81572 0.00000 0.00000 0.00000 -3.81572 0.00000 0.00000 -3.81572 0.00000 0.00000 0.00000 7.63143 0.00000 0.00000 7.63143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2395224E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2395224E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5447563E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5447563E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6237323E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6237323E-03 :DEN : DENSITY INTEGRAL = -3643.56729987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81736 0.00000 -0.81736 v5,v5c,v5x -0.81736 0.00000 -0.81736 :VZERY:v0,v0c,v0x -0.81736 0.00000 -0.81736 v5,v5c,v5x -0.81736 0.00000 -0.81736 :VZERX:v0,v0c,v0x -2.93554 -1.90746 -1.02808 v5,v5c,v5x -3.82920 -2.47701 -1.35218 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3477 E(BOTTOM)= -4.598 E(TOP)= -4.097 2 3 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4322 E(BOTTOM)= -2.820 E(TOP)= -2.044 1 2 151 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.114 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9214 E(BOTTOM)= -2.186 E(TOP)= -1.657 3 4 173 LOCAL ORBITAL :E1_0002: E( 1)= -0.5833 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 172 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6322 E(BOTTOM)= -1.858 E(TOP)= 0.593 1 2 221 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2978092 -2.3703632 -2.3703618 -2.3703618 -1.8810675 :EIG00006: -0.8122504 -0.7253792 -0.7253792 -0.5593801 -0.5593801 :EIG00011: -0.5584413 0.2493595 0.2513691 0.2513691 0.4002214 :EIG00016: 0.4002214 0.4096349 0.4518233 0.4586125 0.4586125 :EIG00021: 0.5040251 0.5040251 0.5040633 0.6567658 0.6567658 :EIG00026: 0.9173531 0.9173531 0.9997708 1.1279644 1.1284095 :EIG00031: 1.1284095 1.5888801 1.7815469 1.7815469 1.7868864 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67278 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.396497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1089 6.0444 2.1823 0.0499 0.0000 0.0000 0.0000 1.1500 1.0323 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0059 -4.2416 5.8610 -2.3515 0.0851 -0.7165 0.0074 -0.7139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1030 0.1718 0.1833 0.2450 2.0972 0.3723 0.0425 0.2902 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.882428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9972 5.6440 0.2095 0.0256 0.0000 0.0000 0.0000 0.0643 0.1452 0.0000 0.0000 0.0000 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: 1.9536 -1.8741 5.4600 -0.5617 0.0082 -0.7238 0.0020 -0.7140 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: 0.0436 0.3553 0.1839 0.3668 0.2013 0.3347 0.0236 0.3145 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.376990 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6211 3.7389 0.0129 0.0032 1.1779 2.5610 0.0000 0.0055 0.0006 0.0008 0.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5961 -0.7355 0.0186 -1.2799 0.0037 -1.8794 0.0010 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0250 0.2761 3.7203 0.2919 0.0092 0.4023 0.0022 0.3150 :VZZ003: EFG INSIDE SPHERE 3 = 6.244938 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.981058 :SUM : SUM OF EIGENVALUES = -28.421835869 :XSUM : SUM OF EIGENVALUES = -35.805597983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.46518537619 Phidc= 5.9354769415 Eimp-TrlogGimp= -0.382889979136 Tr(Sigma*G)/2-Phidc= -3.47029156531 = 9.60116417125 sum_i Sigma_oo(i)*n(i)/2= 5.70017650733 *n/2= 5.698748855 :EORB -0.255061747919 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.363337986 Ry :2S 001: 2S -43.471409561 Ry :2PP001: 2P* -36.503395111 Ry :2P 001: 2P -35.981909174 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.771033613 Ry :2S 002: 2S -157.381878733 Ry :2PP002: 2P* -143.120108473 Ry :2P 002: 2P -138.092103942 Ry :3S 002: 3S -23.380922195 Ry :3PP002: 3P* -18.202140683 Ry :3P 002: 3P -17.431381614 Ry :3DD002: 3D* -8.344539964 Ry :3D 002: 3D -8.210047322 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.551334670 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994592 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.062851 0.000000 9865.807170 9984.870020 :RTO002: 2 163.575630 0.000000 72195.828354 72359.403984 :RTO003: 3 14.995497 0.000000 304.050097 319.045594 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5713707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3964968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8823743 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3769895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.98121 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5901545 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3958304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822251 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3772633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003862 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003345 :DIS : CHARGE DISTANCE ( 0.0007164 for atom 1 spin 1) 0.0004212 :BIG check (qbig,qrms,qtot) 0.239D-03 0.316D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.282798513497601E-009 5 :PLANE: INTERSTITIAL TOTAL 16.89783 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 5.19155 DISTAN 0.366D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.323D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Bounds 0.400D+00 0.200D+00 0.187D+00 0.187D+00 :DIRM : MEMORY 8/8 RESCALE 3.231 RED 0.224 PRED 0.154 NEXT 0.535 :INFO : DMIXM and Projections 0.187D+00 0.535D+00 :DIRP : |BROYD|= 0.256D-02 |PRATT|= 0.423D-03 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.988D-02 |PRATT|= 0.139D-02 ANGLE= 49.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5904818 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3961335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822292 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3770518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60068092 ------- SrVO3.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.53556E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44810E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56328E+00 :EFG003: EFG = 7.62373 *10**21 V / m**2 V20 TOT/SRF= 6.60234 1.10821 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.81186 0.00000 0.00000 -3.81186 0.00000 0.00000 0.00000 -3.81186 0.00000 0.00000 -3.81186 0.00000 0.00000 0.00000 7.62373 0.00000 0.00000 7.62373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2394086E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2394086E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5443881E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5443881E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6228408E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6228408E-03 :DEN : DENSITY INTEGRAL = -3643.57002125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81737 0.00000 -0.81737 v5,v5c,v5x -0.81737 0.00000 -0.81737 :VZERY:v0,v0c,v0x -0.81737 0.00000 -0.81737 v5,v5c,v5x -0.81737 0.00000 -0.81737 :VZERX:v0,v0c,v0x -2.93576 -1.90780 -1.02797 v5,v5c,v5x -3.82920 -2.47702 -1.35218 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3475 E(BOTTOM)= -4.598 E(TOP)= -4.097 2 3 153 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4320 E(BOTTOM)= -2.820 E(TOP)= -2.044 1 2 147 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.114 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9214 E(BOTTOM)= -2.186 E(TOP)= -1.657 3 4 176 LOCAL ORBITAL :E1_0002: E( 1)= -0.5833 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 173 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6323 E(BOTTOM)= -1.858 E(TOP)= 0.593 1 2 221 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2975504 -2.3701089 -2.3701075 -2.3701075 -1.8810722 :EIG00006: -0.8123132 -0.7254478 -0.7254478 -0.5593911 -0.5593911 :EIG00011: -0.5584524 0.2493274 0.2513386 0.2513386 0.4001444 :EIG00016: 0.4001444 0.4095389 0.4517899 0.4585504 0.4585504 :EIG00021: 0.5042046 0.5042046 0.5042287 0.6569839 0.6569839 :EIG00026: 0.9173288 0.9173288 0.9997411 1.1279615 1.1284069 :EIG00031: 1.1284069 1.5889607 1.7815107 1.7815107 1.7868526 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67335 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.393294 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1089 6.0443 2.1792 0.0499 0.0000 0.0000 0.0000 1.1544 1.0247 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0059 -4.2413 5.8610 -2.3513 0.0851 -0.7166 0.0074 -0.7140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1030 0.1797 0.1833 0.2440 2.0941 0.3716 0.0424 0.2885 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.882261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9972 5.6439 0.2094 0.0255 0.0000 0.0000 0.0000 0.0642 0.1452 0.0000 0.0000 0.0000 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: 1.9536 -1.8742 5.4600 -0.5617 0.0082 -0.7239 0.0020 -0.7141 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: 0.0436 0.3555 0.1839 0.3664 0.2012 0.3347 0.0236 0.3141 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.377103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6212 3.7389 0.0129 0.0032 1.1782 2.5607 0.0000 0.0055 0.0006 0.0008 0.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5961 -0.7356 0.0186 -1.2798 0.0037 -1.8796 0.0010 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0251 0.2769 3.7203 0.2917 0.0092 0.4026 0.0022 0.3134 :VZZ003: EFG INSIDE SPHERE 3 = 6.220027 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.977141 :SUM : SUM OF EIGENVALUES = -28.423279913 :XSUM : SUM OF EIGENVALUES = -35.810990677 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.46947680166 Phidc= 5.92433771898 Eimp-TrlogGimp= -0.466984484331 Tr(Sigma*G)/2-Phidc= -3.45486091732 = 9.59907112716 sum_i Sigma_oo(i)*n(i)/2= 5.69693470399 *n/2= 5.68681391458 :EORB -0.253927616111 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.363078898 Ry :2S 001: 2S -43.471194614 Ry :2PP001: 2P* -36.503177061 Ry :2P 001: 2P -35.981691317 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.771024060 Ry :2S 002: 2S -157.381863757 Ry :2PP002: 2P* -143.120095145 Ry :2P 002: 2P -138.092090355 Ry :3S 002: 3S -23.380891460 Ry :3PP002: 3P* -18.202110452 Ry :3P 002: 3P -17.431351373 Ry :3DD002: 3D* -8.344511347 Ry :3D 002: 3D -8.210018692 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.551539885 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994592 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.062413 0.000000 9865.806741 9984.869155 :RTO002: 2 163.573037 0.000000 72195.828765 72359.401802 :RTO003: 3 14.997410 0.000000 304.050125 319.047535 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5704444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3932943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3771026 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.97725 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5904818 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3961335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822292 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3770518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026418 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001926 :DIS : CHARGE DISTANCE ( 0.0026418 for atom 1 spin 1) 0.0007078 :BIG check (qbig,qrms,qtot) 0.881D-03 0.848D-03 0.708D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.704511717286148E-008 5 :PLANE: INTERSTITIAL TOTAL 16.89804 DISTAN 0.487D-02 % :CHARG: CLM CHARGE TOTAL 5.19153 DISTAN 0.144D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.316D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Bounds 0.935D-01 0.200D+00 0.770D+00 0.935D-01 :DIRM : MEMORY 8/8 RESCALE 3.160 RED 4.006 PRED 0.535 NEXT 0.130 :INFO : DMIXM and Projections 0.935D-01 0.130D+00 :DIRP : |BROYD|= 0.950D-03 |PRATT|= 0.950D-03 ANGLE= 124.0 DEGREES :DIRB : |BROYD|= 0.289D-02 |PRATT|= 0.278D-02 ANGLE= 121.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5903413 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3961214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822300 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3771024 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60202870 ------- SrVO3.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.53494E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44811E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56327E+00 :EFG003: EFG = 7.62060 *10**21 V / m**2 V20 TOT/SRF= 6.59963 1.10843 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.81030 0.00000 0.00000 -3.81030 0.00000 0.00000 0.00000 -3.81030 0.00000 0.00000 -3.81030 0.00000 0.00000 0.00000 7.62060 0.00000 0.00000 7.62060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2393733E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2393733E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5445321E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5445321E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6228051E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6228051E-03 :DEN : DENSITY INTEGRAL = -3643.57006248 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81737 0.00000 -0.81737 v5,v5c,v5x -0.81737 0.00000 -0.81737 :VZERY:v0,v0c,v0x -0.81737 0.00000 -0.81737 v5,v5c,v5x -0.81737 0.00000 -0.81737 :VZERX:v0,v0c,v0x -2.93570 -1.90770 -1.02800 v5,v5c,v5x -3.82914 -2.47699 -1.35215 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3475 E(BOTTOM)= -4.598 E(TOP)= -4.097 2 3 151 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4320 E(BOTTOM)= -2.820 E(TOP)= -2.044 1 2 142 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.114 E(TOP)= -200.000 0 -1 104 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9214 E(BOTTOM)= -2.186 E(TOP)= -1.657 3 4 173 LOCAL ORBITAL :E1_0002: E( 1)= -0.5833 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 176 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6323 E(BOTTOM)= -1.858 E(TOP)= 0.593 1 2 224 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2975711 -2.3701322 -2.3701309 -2.3701309 -1.8810818 :EIG00006: -0.8123127 -0.7254462 -0.7254462 -0.5593986 -0.5593986 :EIG00011: -0.5584599 0.2493232 0.2513343 0.2513343 0.4001497 :EIG00016: 0.4001497 0.4095465 0.4517876 0.4585516 0.4585516 :EIG00021: 0.5041814 0.5041814 0.5042068 0.6569634 0.6569634 :EIG00026: 0.9173233 0.9173233 0.9997361 1.1279560 1.1284014 :EIG00031: 1.1284014 1.5889385 1.7815079 1.7815079 1.7868495 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.393397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1089 6.0443 2.1792 0.0499 0.0000 0.0000 0.0000 1.1545 1.0248 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0059 -4.2413 5.8610 -2.3513 0.0851 -0.7166 0.0074 -0.7140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1030 0.1798 0.1833 0.2442 2.0942 0.3715 0.0424 0.2885 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.882227 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9972 5.6439 0.2094 0.0255 0.0000 0.0000 0.0000 0.0642 0.1452 0.0000 0.0000 0.0000 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: 1.9536 -1.8742 5.4600 -0.5617 0.0082 -0.7238 0.0020 -0.7141 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: 0.0436 0.3555 0.1839 0.3666 0.2012 0.3348 0.0236 0.3140 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.377050 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6212 3.7388 0.0129 0.0032 1.1782 2.5606 0.0000 0.0055 0.0006 0.0008 0.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5961 -0.7356 0.0186 -1.2798 0.0037 -1.8795 0.0010 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0251 0.2770 3.7202 0.2917 0.0092 0.4026 0.0022 0.3133 :VZZ003: EFG INSIDE SPHERE 3 = 6.219782 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.977146 :SUM : SUM OF EIGENVALUES = -28.423569192 :XSUM : SUM OF EIGENVALUES = -35.810960445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.46947680166 Phidc= 5.92433771898 Eimp-TrlogGimp= -0.466984484331 Tr(Sigma*G)/2-Phidc= -3.45486091732 = 9.59907112716 sum_i Sigma_oo(i)*n(i)/2= 5.69693470399 *n/2= 5.68681391458 :EORB -0.253927616111 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.363079969 Ry :2S 001: 2S -43.471174036 Ry :2PP001: 2P* -36.503157828 Ry :2P 001: 2P -35.981672008 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.770994012 Ry :2S 002: 2S -157.381845020 Ry :2PP002: 2P* -143.120073857 Ry :2P 002: 2P -138.092069488 Ry :3S 002: 3S -23.380901398 Ry :3PP002: 3P* -18.202119893 Ry :3P 002: 3P -17.431361299 Ry :3DD002: 3D* -8.344519484 Ry :3D 002: 3D -8.210027006 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.551520418 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994592 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.061974 0.000000 9865.806921 9984.868894 :RTO002: 2 163.573522 0.000000 72195.827550 72359.401072 :RTO003: 3 14.997395 0.000000 304.050162 319.047556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5705198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3933969 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8821729 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3770501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.97724 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5903413 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3961214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822300 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3771024 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004447 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002211 :DIS : CHARGE DISTANCE ( 0.0026694 for atom 1 spin 1) 0.0007555 :BIG check (qbig,qrms,qtot) 0.890D-03 0.864D-03 0.755D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.020836233593649E-008 5 :PLANE: INTERSTITIAL TOTAL 16.89757 DISTAN 0.514D-02 % :CHARG: CLM CHARGE TOTAL 5.19153 DISTAN 0.150D-01 % :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.312D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Bounds 0.896D-01 0.200D+00 0.209D+01 0.896D-01 :DIRM : MEMORY 8/8 RESCALE 3.120 RED 1.043 PRED 0.130 NEXT 0.048 :INFO : DMIXM and Projections 0.896D-01 0.479D-01 :DIRP : |BROYD|= 0.240D-02 |PRATT|= 0.950D-03 ANGLE= 42.6 DEGREES :DIRB : |BROYD|= 0.594D-02 |PRATT|= 0.277D-02 ANGLE= 42.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5903504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3959249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822827 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3771474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60202497 ------- SrVO3.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.53428E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44813E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56330E+00 :EFG003: EFG = 7.63737 *10**21 V / m**2 V20 TOT/SRF= 6.61416 1.10845 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.81868 0.00000 0.00000 -3.81868 0.00000 0.00000 0.00000 -3.81868 0.00000 0.00000 -3.81868 0.00000 0.00000 0.00000 7.63737 0.00000 0.00000 7.63737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2395733E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2395733E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5445110E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5445110E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6234732E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6234732E-03 :DEN : DENSITY INTEGRAL = -3643.57033510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81736 0.00000 -0.81736 v5,v5c,v5x -0.81736 0.00000 -0.81736 :VZERY:v0,v0c,v0x -0.81736 0.00000 -0.81736 v5,v5c,v5x -0.81736 0.00000 -0.81736 :VZERX:v0,v0c,v0x -2.93562 -1.90762 -1.02800 v5,v5c,v5x -3.82926 -2.47705 -1.35221 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3476 E(BOTTOM)= -4.598 E(TOP)= -4.097 2 3 157 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4321 E(BOTTOM)= -2.820 E(TOP)= -2.044 1 2 144 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.114 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9213 E(BOTTOM)= -2.186 E(TOP)= -1.657 3 4 176 LOCAL ORBITAL :E1_0002: E( 1)= -0.5832 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 168 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6323 E(BOTTOM)= -1.858 E(TOP)= 0.593 1 2 221 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2976958 -2.3702503 -2.3702490 -2.3702490 -1.8810200 :EIG00006: -0.8122761 -0.7254085 -0.7254085 -0.5593434 -0.5593434 :EIG00011: -0.5584046 0.2493484 0.2513587 0.2513587 0.4001878 :EIG00016: 0.4001878 0.4095926 0.4518105 0.4585866 0.4585866 :EIG00021: 0.5041078 0.5041078 0.5041398 0.6568592 0.6568592 :EIG00026: 0.9173622 0.9173622 0.9997701 1.1279852 1.1284304 :EIG00031: 1.1284304 1.5889250 1.7815386 1.7815386 1.7868793 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.393940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1089 6.0444 2.1798 0.0499 0.0000 0.0000 0.0000 1.1549 1.0248 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0059 -4.2415 5.8610 -2.3514 0.0851 -0.7165 0.0074 -0.7140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1030 0.1795 0.1833 0.2440 2.0947 0.3715 0.0424 0.2886 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.882265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9972 5.6439 0.2094 0.0255 0.0000 0.0000 0.0000 0.0642 0.1452 0.0000 0.0000 0.0000 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: 1.9536 -1.8741 5.4600 -0.5616 0.0082 -0.7238 0.0020 -0.7141 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: 0.0436 0.3556 0.1839 0.3665 0.2012 0.3348 0.0236 0.3142 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.376827 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6212 3.7386 0.0129 0.0032 1.1781 2.5605 0.0000 0.0055 0.0006 0.0008 0.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5961 -0.7355 0.0186 -1.2798 0.0037 -1.8795 0.0010 -2.3350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0251 0.2770 3.7200 0.2918 0.0092 0.4025 0.0022 0.3133 :VZZ003: EFG INSIDE SPHERE 3 = 6.222260 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.977133 :SUM : SUM OF EIGENVALUES = -28.423498984 :XSUM : SUM OF EIGENVALUES = -35.808785744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.46947680166 Phidc= 5.92433771898 Eimp-TrlogGimp= -0.466984484331 Tr(Sigma*G)/2-Phidc= -3.45486091732 = 9.59907112716 sum_i Sigma_oo(i)*n(i)/2= 5.69693470399 *n/2= 5.68681391458 :EORB -0.253927616111 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.363094215 Ry :2S 001: 2S -43.471281953 Ry :2PP001: 2P* -36.503255570 Ry :2P 001: 2P -35.981770486 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.771063655 Ry :2S 002: 2S -157.381881908 Ry :2PP002: 2P* -143.120117971 Ry :2P 002: 2P -138.092112403 Ry :3S 002: 3S -23.380853302 Ry :3PP002: 3P* -18.202073145 Ry :3P 002: 3P -17.431312943 Ry :3DD002: 3D* -8.344476202 Ry :3D 002: 3D -8.209983150 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.551413155 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994592 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.062978 0.000000 9865.805614 9984.868592 :RTO002: 2 163.572220 0.000000 72195.831284 72359.403504 :RTO003: 3 14.997087 0.000000 304.050034 319.047121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5706195 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3939404 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822108 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3768266 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.97725 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5903504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3959249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822827 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3771474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020004 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000904 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004152 :DIS : CHARGE DISTANCE ( 0.0020004 for atom 1 spin 1) 0.0006673 :BIG check (qbig,qrms,qtot) 0.667D-03 0.673D-03 0.667D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.110337228316286E-008 5 :PLANE: INTERSTITIAL TOTAL 16.89820 DISTAN 0.430D-02 % :CHARG: CLM CHARGE TOTAL 5.19155 DISTAN 0.118D-01 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.308D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Bounds 0.113D+00 0.200D+00 0.459D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.076 RED 0.790 PRED 0.048 NEXT 0.022 :INFO : DMIXM and Projections 0.113D+00 0.218D-01 :DIRP : |BROYD|= 0.563D-03 |PRATT|= 0.991D-03 ANGLE= 36.9 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.277D-02 ANGLE= 36.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5905818 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3958715 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822927 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3770847 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60207110 ------- SrVO3.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.53458E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44815E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56330E+00 :EFG003: EFG = 7.63556 *10**21 V / m**2 V20 TOT/SRF= 6.61259 1.10835 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.81778 0.00000 0.00000 -3.81778 0.00000 0.00000 0.00000 -3.81778 0.00000 0.00000 -3.81778 0.00000 0.00000 0.00000 7.63556 0.00000 0.00000 7.63556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2395777E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2395777E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5444243E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5444243E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6237445E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6237445E-03 :DEN : DENSITY INTEGRAL = -3643.57006188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81737 0.00000 -0.81737 v5,v5c,v5x -0.81737 0.00000 -0.81737 :VZERY:v0,v0c,v0x -0.81737 0.00000 -0.81737 v5,v5c,v5x -0.81737 0.00000 -0.81737 :VZERX:v0,v0c,v0x -2.93566 -1.90768 -1.02798 v5,v5c,v5x -3.82937 -2.47714 -1.35223 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3476 E(BOTTOM)= -4.598 E(TOP)= -4.097 2 3 150 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4321 E(BOTTOM)= -2.820 E(TOP)= -2.044 1 2 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.114 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9213 E(BOTTOM)= -2.186 E(TOP)= -1.657 3 4 175 LOCAL ORBITAL :E1_0002: E( 1)= -0.5832 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 173 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6323 E(BOTTOM)= -1.858 E(TOP)= 0.593 1 2 225 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2977195 -2.3702703 -2.3702690 -2.3702690 -1.8809943 :EIG00006: -0.8122882 -0.7254229 -0.7254229 -0.5593204 -0.5593204 :EIG00011: -0.5583817 0.2493398 0.2513501 0.2513501 0.4001726 :EIG00016: 0.4001726 0.4095765 0.4517968 0.4585720 0.4585720 :EIG00021: 0.5040962 0.5040962 0.5041282 0.6568407 0.6568407 :EIG00026: 0.9173777 0.9173777 0.9997770 1.1279997 1.1284449 :EIG00031: 1.1284449 1.5889275 1.7815345 1.7815345 1.7868755 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.393943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1089 6.0444 2.1798 0.0499 0.0000 0.0000 0.0000 1.1550 1.0248 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0059 -4.2415 5.8610 -2.3514 0.0851 -0.7165 0.0074 -0.7140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1030 0.1800 0.1833 0.2441 2.0947 0.3714 0.0424 0.2885 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.882141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9972 5.6438 0.2094 0.0255 0.0000 0.0000 0.0000 0.0642 0.1452 0.0000 0.0000 0.0000 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: 1.9536 -1.8741 5.4599 -0.5616 0.0082 -0.7238 0.0020 -0.7141 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: 0.0436 0.3556 0.1839 0.3666 0.2012 0.3348 0.0236 0.3140 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.376879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6212 3.7387 0.0129 0.0032 1.1781 2.5606 0.0000 0.0055 0.0006 0.0008 0.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5961 -0.7355 0.0186 -1.2797 0.0037 -1.8795 0.0010 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0251 0.2770 3.7201 0.2917 0.0092 0.4025 0.0022 0.3132 :VZZ003: EFG INSIDE SPHERE 3 = 6.223307 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.977127 :SUM : SUM OF EIGENVALUES = -28.423775706 :XSUM : SUM OF EIGENVALUES = -35.808943196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.46947680166 Phidc= 5.92433771898 Eimp-TrlogGimp= -0.466984484331 Tr(Sigma*G)/2-Phidc= -3.45486091732 = 9.59907112716 sum_i Sigma_oo(i)*n(i)/2= 5.69693470399 *n/2= 5.68681391458 :EORB -0.253927616111 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.363105410 Ry :2S 001: 2S -43.471327065 Ry :2PP001: 2P* -36.503297381 Ry :2P 001: 2P -35.981812521 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.771055811 Ry :2S 002: 2S -157.381869162 Ry :2PP002: 2P* -143.120106455 Ry :2P 002: 2P -138.092100684 Ry :3S 002: 3S -23.380824362 Ry :3PP002: 3P* -18.202044487 Ry :3P 002: 3P -17.431283996 Ry :3DD002: 3D* -8.344448393 Ry :3D 002: 3D -8.209955239 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.551457092 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994592 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.063282 0.000000 9865.805209 9984.868491 :RTO002: 2 163.571890 0.000000 72195.831944 72359.403834 :RTO003: 3 14.997241 0.000000 304.050025 319.047266 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5704855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3939428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8820866 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3768793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.97715 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5905818 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3958715 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822927 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3770847 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001365 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002822 :DIS : CHARGE DISTANCE ( 0.0018694 for atom 1 spin 1) 0.0005705 :BIG check (qbig,qrms,qtot) 0.623D-03 0.613D-03 0.571D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.995089087214354E-008 5 :PLANE: INTERSTITIAL TOTAL 16.89861 DISTAN 0.418D-02 % :CHARG: CLM CHARGE TOTAL 5.19155 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.300D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Bounds 0.120D+00 0.200D+00 0.365D+01 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 2.997 RED 0.943 PRED 0.022 NEXT 0.027 :INFO : DMIXM and Projections 0.120D+00 0.274D-01 :DIRP : |BROYD|= 0.491D-03 |PRATT|= 0.996D-03 ANGLE= 56.2 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.276D-02 ANGLE= 78.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5905597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3958132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822815 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3771152 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60208183 ------- SrVO3.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25844 7.25844 7.25844 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 382.41024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 60 Factor: 2.00 ATOMNUMBER= 1 V VCOUL-ZERO = 0.53427E-01 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.44815E+00 ATOMNUMBER= 3 O VCOUL-ZERO = 0.56331E+00 :EFG003: EFG = 7.63676 *10**21 V / m**2 V20 TOT/SRF= 6.61363 1.10842 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -3.81838 0.00000 0.00000 -3.81838 0.00000 0.00000 0.00000 -3.81838 0.00000 0.00000 -3.81838 0.00000 0.00000 0.00000 7.63676 0.00000 0.00000 7.63676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2396048E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2396048E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5444672E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.5444672E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6240250E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6240250E-03 :DEN : DENSITY INTEGRAL = -3643.56976419 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.81737 0.00000 -0.81737 v5,v5c,v5x -0.81737 0.00000 -0.81737 :VZERY:v0,v0c,v0x -0.81737 0.00000 -0.81737 v5,v5c,v5x -0.81737 0.00000 -0.81737 :VZERX:v0,v0c,v0x -2.93564 -1.90765 -1.02799 v5,v5c,v5x -3.82937 -2.47714 -1.35224 ------- SrVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V :e__0001: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.4344 APW+lo :E0_0001: E( 0)= -4.3477 E(BOTTOM)= -4.598 E(TOP)= -4.097 2 3 148 LOCAL ORBITAL :E1_0001: E( 1)= 0.4344 APW+lo :E1_0001: E( 1)= -2.4322 E(BOTTOM)= -2.820 E(TOP)= -2.044 1 2 148 LOCAL ORBITAL :E2_0001: E( 2)= 0.4344 E(BOTTOM)= -0.114 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.4344 APW+lo :E0_0002: E( 0)= -1.9213 E(BOTTOM)= -2.186 E(TOP)= -1.657 3 4 179 LOCAL ORBITAL :E1_0002: E( 1)= -0.5832 E(BOTTOM)= -1.047 E(TOP)= -0.119 2 3 170 APW+lo :E1_0002: E( 1)= 0.4344 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.4344 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6323 E(BOTTOM)= -1.858 E(TOP)= 0.593 1 2 223 APW+lo :E0_0003: E( 0)= 0.4344 LOCAL ORBITAL :E1_0003: E( 1)= 0.4344 APW+lo K= 0.03333 0.03333 0.03333 1 :RKM : MATRIX SIZE 512LOs: 36 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.2977583 -2.3703079 -2.3703066 -2.3703066 -1.8809957 :EIG00006: -0.8122720 -0.7254053 -0.7254053 -0.5593205 -0.5593205 :EIG00011: -0.5583818 0.2493511 0.2513611 0.2513611 0.4001901 :EIG00016: 0.4001901 0.4095972 0.4518087 0.4585886 0.4585886 :EIG00021: 0.5040718 0.5040718 0.5041062 0.6568089 0.6568089 :EIG00026: 0.9173824 0.9173824 0.9997845 1.1279997 1.1284449 :EIG00031: 1.1284449 1.5889199 1.7815442 1.7815442 1.7868848 ******************************************************** :KPT : NUMBER OF K-POINTS: 120 ------- SrVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 41.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. 1 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. 2 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 3 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 41.000 :FER : F E R M I - ENERGY = 0.67320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.394137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 2.1089 6.0444 2.1800 0.0499 0.0000 0.0000 0.0000 1.1551 1.0248 0.0000 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0059 -4.2415 5.8610 -2.3515 0.0851 -0.7165 0.0074 -0.7140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1030 0.1797 0.1833 0.2441 2.0948 0.3714 0.0424 0.2885 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.882169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G :QTL002: 1.9972 5.6439 0.2094 0.0255 0.0000 0.0000 0.0000 0.0642 0.1452 0.0000 0.0000 0.0000 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: 1.9536 -1.8741 5.4599 -0.5616 0.0082 -0.7238 0.0020 -0.7141 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: 0.0436 0.3556 0.1839 0.3666 0.2012 0.3348 0.0236 0.3140 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.376776 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.6212 3.7386 0.0129 0.0032 1.1781 2.5605 0.0000 0.0055 0.0006 0.0008 0.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.5961 -0.7355 0.0186 -1.2797 0.0037 -1.8795 0.0010 -2.3351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0251 0.2770 3.7200 0.2917 0.0092 0.4025 0.0022 0.3132 :VZZ003: EFG INSIDE SPHERE 3 = 6.223884 UP TO R = 1.65000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 40.977126 :SUM : SUM OF EIGENVALUES = -28.423798463 :XSUM : SUM OF EIGENVALUES = -35.808251916 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 2.46947680166 Phidc= 5.92433771898 Eimp-TrlogGimp= -0.466984484331 Tr(Sigma*G)/2-Phidc= -3.45486091732 = 9.59907112716 sum_i Sigma_oo(i)*n(i)/2= 5.69693470399 *n/2= 5.68681391458 :EORB -0.253927616111 ------- SrVO3.scfc -------- 1.ATOM V 4 CORE STATES :1S 001: 1S -393.363136658 Ry :2S 001: 2S -43.471359880 Ry :2PP001: 2P* -36.503329791 Ry :2P 001: 2P -35.981844963 Ry 2.ATOM Sr 9 CORE STATES :1S 002: 1S -1169.771066189 Ry :2S 002: 2S -157.381879060 Ry :2PP002: 2P* -143.120116419 Ry :2P 002: 2P -138.092110635 Ry :3S 002: 3S -23.380832632 Ry :3PP002: 3P* -18.202052744 Ry :3P 002: 3P -17.431292179 Ry :3DD002: 3D* -8.344456580 Ry :3D 002: 3D -8.209963401 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.551409972 Ry ------- SrVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 27.99994592 :CINT Core integral, Spin Up atom 3 1.99999994 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 119.063493 0.000000 9865.805164 9984.868658 :RTO002: 2 163.572119 0.000000 72195.832051 72359.404170 :RTO003: 3 14.997001 0.000000 304.050000 319.047001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5705542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.3941375 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.8821147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.3767755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 85.00000 84.97713 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5905597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.3958132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.8822815 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.3771152 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001050 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004388 :DIS : CHARGE DISTANCE ( 0.0016794 for atom 1 spin 1) 0.0006202 :BIG check (qbig,qrms,qtot) 0.560D-03 0.584D-03 0.620D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.869956659100406E-008 5 :PLANE: INTERSTITIAL TOTAL 16.89871 DISTAN 0.405D-02 % :CHARG: CLM CHARGE TOTAL 5.19156 DISTAN 0.106D-01 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.291D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Bounds 0.126D+00 0.200D+00 0.329D+01 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 2.915 RED 0.958 PRED 0.027 NEXT 0.030 :INFO : DMIXM and Projections 0.126D+00 0.304D-01 :DIRP : |BROYD|= 0.454D-03 |PRATT|= 0.979D-03 ANGLE= 130.3 DEGREES :DIRB : |BROYD|= 0.687D-03 |PRATT|= 0.275D-02 ANGLE= 123.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5904247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.3958449 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.8823082 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.3771407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 85.00000 85.00000 :ENE : ********** TOTAL ENERGY IN Ry = -8710.60209468