------- LaVO3.scf0 -------- --------- :ITE010: 10. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.26531E+00 :EFG001: EFG = -0.82101 *10**21 V / m**2 V20 TOT/SRF= 0.16218 0.00179 V22 TOT/SRF= -0.22058 -0.00855 V22M TOT/SRF= 0.62361 -0.00563 V21 TOT/SRF= 0.08812 0.00206 V21M TOT/SRF= -0.31503 -0.00096 -0.31421 0.62361 0.08812 -0.82101 0.00000 0.00000 0.62361 0.12695 -0.31503 0.00000 0.66608 0.00000 0.08812 -0.31503 0.18727 0.00000 0.00000 0.15493 MAIN DIRECTIONS OF THE EFG 1.0000 0.5867 0.5163 -0.7665 1.0000 0.2471 -0.3269 -0.5500 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.0 :ETA001: ASYMM. ETA = 0.62259 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28454E+00 :EFG002: EFG = -10.22957 *10**21 V / m**2 V20 TOT/SRF= 2.35439 0.00585 V22 TOT/SRF= -3.01614 -0.00853 V22M TOT/SRF= 8.34173 0.02255 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.37545 8.34173 0.00000 -10.22957 0.00000 0.00000 8.34173 1.65683 0.00000 0.00000 7.51095 0.00000 0.00000 0.00000 2.71861 0.00000 0.00000 2.71861 MAIN DIRECTIONS OF THE EFG 1.0000 0.7018 0.0000 -0.7018 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 35.1 :ETA002: ASYMM. ETA = 0.46848 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71086E+00 :EFG003: EFG = 1.83873 *10**21 V / m**2 V20 TOT/SRF= 1.59239 0.56834 V22 TOT/SRF= -0.77218 0.09612 V22M TOT/SRF= -0.15966 -0.06637 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69155 -0.15966 0.00000 -1.70788 0.00000 0.00000 -0.15966 -0.14718 0.00000 0.00000 -0.13085 0.00000 0.00000 0.00000 1.83873 0.00000 0.00000 1.83873 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1023 0.0000 0.1023 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 5.8 :ETA003: ASYMM. ETA = 0.85767 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.71616E+00 :EFG004: EFG = -1.77751 *10**21 V / m**2 V20 TOT/SRF= 0.55074 0.14396 V22 TOT/SRF= 0.52877 0.25854 V22M TOT/SRF= -0.53505 0.06097 V21 TOT/SRF= -1.24993 -0.48556 V21M TOT/SRF= -0.79532 0.02158 0.21079 -0.53505 -1.24993 1.72205 0.00000 0.00000 -0.53505 -0.84674 -0.79532 0.00000 -1.77751 0.00000 -1.24993 -0.79532 0.63594 0.00000 0.00000 0.05547 MAIN DIRECTIONS OF THE EFG -0.7746 0.7062 -0.8862 -0.1483 1.0000 1.0000 1.0000 0.6953 -0.5382 :ANG004: ANGLE WITH OLD X-AXIS = 124.4 :ETA004: ASYMM. ETA = 0.93759 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.613524898 -1.677668342 -20.545141461 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 37.757825062 3.733270456 37.572809918 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 15.318201449 -2.893625264 -3.763038662 14.564126081 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1392412E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1392412E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6094666E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6094666E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6766372E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6766372E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6653686E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6653686E-03 :DEN : DENSITY INTEGRAL = -30184.63221817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.91815 -0.91815 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28946 -0.28946 :VZERO:v0,v0c,v0x -1.82175 -0.91815 -0.90361 v5,v5c,v5x -1.82175 -0.91815 -0.90361 :VZERY:v0,v0c,v0x -1.21960 -0.28946 -0.93013 v5,v5c,v5x -1.21960 -0.28946 -0.93013 :VZERX:v0,v0c,v0x -1.87954 -0.96521 -0.91434 v5,v5c,v5x -1.87954 -0.96521 -0.91434 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0604 E(BOTTOM)= -4.308 E(TOP)= -3.813 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1511 E(BOTTOM)= -2.537 E(TOP)= -1.765 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.151 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6659 E(BOTTOM)= -2.205 E(TOP)= -1.126 4 5 191 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3538 E(BOTTOM)= -1.177 E(TOP)= 0.469 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.385 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6042 E(BOTTOM)= -1.589 E(TOP)= 0.381 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6010 E(BOTTOM)= -1.585 E(TOP)= 0.383 1 2 197 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0108411 -4.0106431 -4.0104636 -4.0102791 -2.0931140 :EIG00006: -2.0929793 -2.0926716 -2.0926171 -2.0910620 -2.0908432 :EIG00011: -2.0906232 -2.0904494 -2.0884138 -2.0878738 -2.0865423 :EIG00016: -2.0862006 -1.6350083 -1.6302696 -1.6261165 -1.6227913 :EIG00021: -0.7339336 -0.6946407 -0.6899507 -0.6766031 -0.6692255 :EIG00026: -0.6659036 -0.6445252 -0.6442792 -0.6397270 -0.6370171 :EIG00031: -0.6248437 -0.6232435 -0.4471383 -0.4425428 -0.4373949 :EIG00036: -0.4339804 -0.4214659 -0.4165368 -0.4132090 -0.4108196 :EIG00041: -0.4093364 -0.3848722 -0.3651265 -0.3617919 0.2343039 :EIG00046: 0.2546333 0.2610596 0.2718187 0.3135075 0.3158214 :EIG00051: 0.3193905 0.3381934 0.3394400 0.3424227 0.3517998 :EIG00056: 0.3594228 0.3680429 0.3681663 0.3741956 0.3755768 :EIG00061: 0.3800121 0.3842334 0.3941654 0.4165013 0.4241475 :EIG00066: 0.4380876 0.4451276 0.4578444 0.4646070 0.4661421 :EIG00071: 0.4840602 0.4942250 0.4993750 0.5020614 0.5063462 :EIG00076: 0.5122493 0.5251875 0.5355528 0.5385341 0.5435822 :EIG00081: 0.7302557 0.7348806 0.7393989 0.7508716 0.8092172 :EIG00086: 0.8139032 0.8309701 0.8332692 0.8433022 0.8465901 :EIG00091: 0.8599905 0.8623993 0.9062922 0.9106912 0.9123030 :EIG00096: 0.9158214 0.9184762 0.9246252 0.9264509 0.9293738 :EIG00101: 0.9338048 0.9354872 0.9370732 0.9379670 0.9400413 :EIG00106: 0.9428246 0.9436205 0.9444621 0.9450997 0.9454760 :EIG00111: 0.9487789 0.9505099 0.9510460 0.9537114 0.9542021 :EIG00116: 0.9544157 0.9565930 0.9576444 0.9593684 0.9603362 :EIG00121: 0.9614890 0.9638434 0.9640409 0.9666540 0.9730078 :EIG00126: 0.9932758 1.0104382 1.0124622 1.0145029 1.0184915 :EIG00131: 1.0450346 1.0782209 1.0798135 1.0929127 1.0978379 :EIG00136: 1.1018864 1.1031954 1.1120337 1.1142851 1.1338460 :EIG00141: 1.1363452 1.1580439 1.1913206 1.1961506 1.2071693 :EIG00146: 1.2203884 1.2241255 1.2303882 1.2400064 1.3723801 :EIG00151: 1.4476038 1.4574377 1.5171572 1.5477142 1.5862472 :EIG00156: 1.6548271 1.6789981 1.6824204 1.6871943 1.7053805 :EIG00161: 1.7163747 1.7283008 1.7446908 1.7547302 1.7650947 :EIG00166: 1.7680248 1.7861916 1.8081683 1.8117489 1.8320288 :EIG00171: 1.8347798 1.8723756 1.8862367 1.9031804 1.9125494 :EIG00176: 1.9458414 1.9612811 1.9653381 1.9955335 2.0041178 :EIG00181: 2.0486192 2.0663956 2.0737274 2.1081449 2.1107424 :EIG00186: 2.1376235 2.1442759 2.1508776 2.1580649 2.2331109 :EIG00191: 2.2430742 2.2455930 2.2640269 2.2714624 2.2866041 :EIG00196: 2.2980336 2.3031795 2.3211582 2.3240090 2.3982066 :EIG00201: 2.4056054 2.4143382 2.4337108 2.4619355 2.4788497 :EIG00206: 2.4905750 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.495223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0846 5.9921 2.3793 0.0324 1.9968 1.9976 1.9976 0.5290 0.4099 0.4648 0.3608 0.6148 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9955 -3.9749 5.8424 -2.0767 0.0483 -0.6021 0.0049 -0.5939 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0891 0.3371 0.1497 0.3588 2.3310 0.6660 0.0275 0.3907 QXX QXY QYY QZZ UP TO R :VZZ001: 2.49654 -3.05533 0.34561 -2.84215 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.700093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9307 5.2384 0.3668 0.1552 1.7494 1.7449 1.7440 0.0634 0.0806 0.0682 0.0755 0.0791 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: 1.8841 -1.6195 4.9397 -0.4333 0.0155 -0.6170 0.0053 -0.6106 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: 0.0466 0.4435 0.2986 0.4460 0.3513 0.4257 0.1500 0.4380 QXX QXY QYY QZZ UP TO R :VZZ002: -4.83731 9.19280 1.92978 2.90753 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.687974 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6893 3.9767 0.0168 0.0039 1.3511 1.3282 1.2975 0.0043 0.0026 0.0013 0.0047 0.0038 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: 1.6746 -0.6378 0.0427 -0.7035 0.0053 -1.2443 0.0014 -1.6261 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: 0.0147 0.3845 3.9340 0.3978 0.0115 0.6156 0.0025 0.5971 QXX QXY QYY QZZ UP TO R :VZZ003: -2.42175 -0.27891 -0.61721 3.03896 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.684808 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6886 3.9747 0.0165 0.0038 1.3210 1.3381 1.3156 0.0037 0.0027 0.0034 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6738 -0.6351 0.0388 -0.7195 0.0049 -1.2834 0.0013 -1.6718 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0148 0.3795 3.9359 0.4013 0.0116 0.6193 0.0025 0.6025 QXX QXY QYY QZZ UP TO R :VZZ004: 0.49688 -0.66897 -1.44600 0.94911 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 168.040735 :SUM : SUM OF EIGENVALUES = -85.608411742 :XSUM : SUM OF EIGENVALUES = -119.025719770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1384220659 Phidc= 30.4021796888 Eimp-TrlogGimp= -5.28767863248 Tr(Sigma*G)/2-Phidc= -19.2637576229 = 16.7683378452 sum_i Sigma_oo(i)*n(i)/2= 17.2551647538 *n/2= 17.3991133192 :EORB -5.66344077816 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076173433 Ry :2S 001: 2S -43.154774644 Ry :2PP001: 2P* -36.189586649 Ry :2P 001: 2P -35.667913272 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 21.720814612 0.275797927 21.719063583 0.000000000 :1S 002: 1S -2844.586392412 Ry :2S 002: 2S -451.570223707 Ry :2PP002: 2P* -425.784696763 Ry :2P 002: 2P -395.419290088 Ry :3S 002: 3S -95.572879200 Ry :3PP002: 3P* -84.707018718 Ry :3P 002: 3P -78.788442659 Ry :3DD002: 3D* -59.766932736 Ry :3D 002: 3D -58.500737640 Ry :4S 002: 4S -18.278324868 Ry :4PP002: 4P* -14.281618462 Ry :4P 002: 4P -13.023951627 Ry :4DD002: 4D* -6.475828372 Ry :4D 002: 4D -6.257746698 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 21.933053055 9.231944937 -19.895477099 0.000000000 :1S 003: 1S -36.486474554 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 18.298631548 -5.347359441 -9.916090405 -14.419320879 :1S 004: 1S -36.485462511 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99845865 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.256969 0.000000 9866.135626 9983.392595 :RTO002: 2 490.629694 0.000000 537553.533903 538044.163597 :RTO003: 3 15.060022 0.000000 304.064788 319.124810 :RTO004: 4 15.054531 0.000000 304.066506 319.121037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.0298201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.4952231 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.6985516 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6879744 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6848084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.03528 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.5399620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5502389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7365811 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6127590 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6077153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0399343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0292072 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0883376 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0902550 :DIS : CHARGE DISTANCE ( 0.0902550 for atom 4 spin 1) 0.0675978 :BIG check (qbig,qrms,qtot) 0.301D-01 0.515D-01 0.676D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.49012 DISTAN 1.374E+00 % :CHARG: CLM CHARGE /ATOM 91.49986 DISTAN 2.095E-01 % Step History 1 3.5000E-02 1.0000E+00 1.0000E+00 1.0000E+00 :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.5208721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5483134 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7352500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6153915 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6104135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.65814232 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.828 -1.402 1.174 0.000 partial forces :FOR003: 3.ATOM 21.922 12.965 17.677 0.000 partial forces :FOR004: 4.ATOM 15.970 -8.241 -13.679 0.145 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 1.174 0.000 -1.402 partial forces :FCA003: 3.ATOM 17.677 0.000 12.965 partial forces :FCA004: 4.ATOM -8.241 -13.679 0.145 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 1.173922122 0.000000000 -1.401870415 partial forces :FGL003: 3.ATOM 17.677332819 0.000000000 12.965215393 partial forces :FGL004: 4.ATOM -8.240984705 -13.679129067 0.144805202 partial forces ------- LaVO3.scf0 -------- --------- :ITE011: 11. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.26417E+00 :EFG001: EFG = -0.64625 *10**21 V / m**2 V20 TOT/SRF= 0.06977 0.00002 V22 TOT/SRF= -0.17510 -0.00766 V22M TOT/SRF= 0.49334 -0.00826 V21 TOT/SRF= 0.05180 0.00148 V21M TOT/SRF= -0.33539 -0.00137 -0.21538 0.49334 0.05180 -0.64625 0.00000 0.00000 0.49334 0.13481 -0.33539 0.00000 0.03878 0.00000 0.05180 -0.33539 0.08057 0.00000 0.00000 0.60747 MAIN DIRECTIONS OF THE EFG 1.0000 0.6365 0.5630 -0.8259 0.2229 1.0000 -0.4524 1.0000 -0.5812 :ANG001: ANGLE WITH OLD X-AXIS = 40.4 :ETA001: ASYMM. ETA = 0.87997 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28437E+00 :EFG002: EFG = -10.26596 *10**21 V / m**2 V20 TOT/SRF= 2.36022 0.00594 V22 TOT/SRF= -3.02931 -0.00883 V22M TOT/SRF= 8.37208 0.02282 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.39199 8.37208 0.00000 -10.26596 0.00000 0.00000 8.37208 1.66664 0.00000 0.00000 7.54061 0.00000 0.00000 0.00000 2.72535 0.00000 0.00000 2.72535 MAIN DIRECTIONS OF THE EFG 1.0000 0.7016 0.0000 -0.7016 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 35.1 :ETA002: ASYMM. ETA = 0.46905 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71124E+00 :EFG003: EFG = 1.90934 *10**21 V / m**2 V20 TOT/SRF= 1.65354 0.57110 V22 TOT/SRF= -0.77282 0.09592 V22M TOT/SRF= -0.16690 -0.06688 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72749 -0.16690 0.00000 -1.74531 0.00000 0.00000 -0.16690 -0.18186 0.00000 0.00000 -0.16404 0.00000 0.00000 0.00000 1.90934 0.00000 0.00000 1.90934 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1068 0.0000 0.1068 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 6.1 :ETA003: ASYMM. ETA = 0.82817 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.71667E+00 :EFG004: EFG = -1.81620 *10**21 V / m**2 V20 TOT/SRF= 0.56704 0.14522 V22 TOT/SRF= 0.55507 0.25927 V22M TOT/SRF= -0.53691 0.06117 V21 TOT/SRF= -1.30349 -0.48775 V21M TOT/SRF= -0.79766 0.02100 0.22769 -0.53691 -1.30349 1.79089 0.00000 0.00000 -0.53691 -0.88244 -0.79766 0.00000 -1.81620 0.00000 -1.30349 -0.79766 0.65476 0.00000 0.00000 0.02531 MAIN DIRECTIONS OF THE EFG -0.7856 0.7061 -0.8766 -0.1406 1.0000 1.0000 1.0000 0.6953 -0.5480 :ANG004: ANGLE WITH OLD X-AXIS = 124.9 :ETA004: ASYMM. ETA = 0.97213 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 28.049006389 0.634467588 -28.041829653 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 37.887646053 0.320952219 37.886286610 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 16.427785931 -1.241096887 -0.601109076 16.369804427 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1395552E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1395552E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6101599E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6101599E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6708115E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6708115E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6598909E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6598909E-03 :DEN : DENSITY INTEGRAL = -30184.45912077 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.91880 -0.91880 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28932 -0.28932 :VZERO:v0,v0c,v0x -1.82214 -0.91880 -0.90334 v5,v5c,v5x -1.82214 -0.91880 -0.90334 :VZERY:v0,v0c,v0x -1.21938 -0.28932 -0.93006 v5,v5c,v5x -1.21938 -0.28932 -0.93006 :VZERX:v0,v0c,v0x -1.87948 -0.96529 -0.91419 v5,v5c,v5x -1.87948 -0.96529 -0.91419 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0618 E(BOTTOM)= -4.309 E(TOP)= -3.815 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1525 E(BOTTOM)= -2.538 E(TOP)= -1.767 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.149 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6666 E(BOTTOM)= -2.206 E(TOP)= -1.127 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3545 E(BOTTOM)= -1.177 E(TOP)= 0.468 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.385 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6022 E(BOTTOM)= -1.588 E(TOP)= 0.383 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5988 E(BOTTOM)= -1.584 E(TOP)= 0.386 1 2 193 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0123177 -4.0121200 -4.0119410 -4.0117569 -2.0944615 :EIG00006: -2.0942354 -2.0936052 -2.0935974 -2.0922141 -2.0920626 :EIG00011: -2.0916519 -2.0915026 -2.0904051 -2.0899567 -2.0885476 :EIG00016: -2.0882823 -1.6356444 -1.6309187 -1.6267746 -1.6234552 :EIG00021: -0.7326808 -0.6932118 -0.6886163 -0.6753281 -0.6678811 :EIG00026: -0.6645398 -0.6429256 -0.6426949 -0.6381788 -0.6353733 :EIG00031: -0.6232080 -0.6214924 -0.4473871 -0.4428214 -0.4377900 :EIG00036: -0.4344106 -0.4219572 -0.4168229 -0.4135504 -0.4110994 :EIG00041: -0.4095566 -0.3848506 -0.3650631 -0.3618185 0.2352338 :EIG00046: 0.2555159 0.2620492 0.2725971 0.3142068 0.3166071 :EIG00051: 0.3201633 0.3394172 0.3406092 0.3435783 0.3528468 :EIG00056: 0.3603921 0.3689978 0.3692598 0.3753001 0.3767367 :EIG00061: 0.3809995 0.3854610 0.3955120 0.4175808 0.4253491 :EIG00066: 0.4393867 0.4466116 0.4593549 0.4660767 0.4677243 :EIG00071: 0.4855917 0.4958057 0.5009830 0.5037246 0.5079875 :EIG00076: 0.5138971 0.5269190 0.5372641 0.5402319 0.5453340 :EIG00081: 0.7290209 0.7340538 0.7384751 0.7499881 0.8085805 :EIG00086: 0.8129781 0.8299630 0.8326962 0.8424939 0.8458037 :EIG00091: 0.8591003 0.8612271 0.9055774 0.9102386 0.9114491 :EIG00096: 0.9151744 0.9177448 0.9237161 0.9255363 0.9285196 :EIG00101: 0.9329567 0.9346444 0.9362497 0.9370554 0.9390339 :EIG00106: 0.9418919 0.9427415 0.9435002 0.9441204 0.9445810 :EIG00111: 0.9478603 0.9495021 0.9500294 0.9527621 0.9532219 :EIG00116: 0.9535291 0.9556529 0.9566996 0.9584811 0.9594077 :EIG00121: 0.9605228 0.9629686 0.9631679 0.9657843 0.9723935 :EIG00126: 0.9929308 1.0104158 1.0119237 1.0143464 1.0183339 :EIG00131: 1.0449984 1.0778261 1.0798295 1.0932066 1.0977819 :EIG00136: 1.1015287 1.1032173 1.1118741 1.1144496 1.1336878 :EIG00141: 1.1361501 1.1579460 1.1911511 1.1959556 1.2074382 :EIG00146: 1.2206188 1.2242125 1.2305658 1.2399551 1.3728374 :EIG00151: 1.4480445 1.4576896 1.5175825 1.5480774 1.5865182 :EIG00156: 1.6547631 1.6794141 1.6826826 1.6876469 1.7057053 :EIG00161: 1.7166581 1.7285581 1.7449330 1.7552202 1.7658911 :EIG00166: 1.7684149 1.7862896 1.8086796 1.8117985 1.8318753 :EIG00171: 1.8348779 1.8726094 1.8865491 1.9034995 1.9125091 :EIG00176: 1.9458743 1.9612992 1.9653772 1.9956343 2.0041246 :EIG00181: 2.0486568 2.0663540 2.0737590 2.1080452 2.1106369 :EIG00186: 2.1375650 2.1441283 2.1507190 2.1579621 2.2330571 :EIG00191: 2.2430169 2.2455833 2.2641843 2.2714933 2.2867266 :EIG00196: 2.2981850 2.3032543 2.3213520 2.3241741 2.3983379 :EIG00201: 2.4057904 2.4145992 2.4339080 2.4620993 2.4790270 :EIG00206: 2.4907993 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.506172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0849 5.9925 2.3896 0.0324 1.9970 1.9978 1.9977 0.5305 0.4125 0.4670 0.3630 0.6165 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9956 -3.9762 5.8425 -2.0781 0.0485 -0.6006 0.0049 -0.5924 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0893 0.3382 0.1499 0.3593 2.3411 0.6654 0.0275 0.3919 QXX QXY QYY QZZ UP TO R :VZZ001: 2.45008 -2.99963 0.34718 -2.79725 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.704469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9309 5.2391 0.3688 0.1568 1.7497 1.7452 1.7442 0.0638 0.0810 0.0686 0.0759 0.0795 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: 1.8842 -1.6202 4.9410 -0.4337 0.0155 -0.6154 0.0053 -0.6089 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: 0.0467 0.4446 0.2980 0.4472 0.3532 0.4271 0.1515 0.4395 QXX QXY QYY QZZ UP TO R :VZZ002: -4.84437 9.19847 1.93154 2.91283 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.681984 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6889 3.9712 0.0168 0.0039 1.3493 1.3264 1.2955 0.0043 0.0026 0.0014 0.0047 0.0038 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: 1.6741 -0.6362 0.0426 -0.7046 0.0053 -1.2447 0.0014 -1.6270 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: 0.0148 0.3857 3.9286 0.3989 0.0115 0.6153 0.0025 0.5968 QXX QXY QYY QZZ UP TO R :VZZ003: -2.42880 -0.28020 -0.61803 3.04684 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.678500 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6881 3.9688 0.0165 0.0038 1.3190 1.3362 1.3136 0.0038 0.0027 0.0034 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6732 -0.6334 0.0387 -0.7208 0.0049 -1.2839 0.0013 -1.6727 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0149 0.3803 3.9302 0.4026 0.0116 0.6189 0.0025 0.6022 QXX QXY QYY QZZ UP TO R :VZZ004: 0.49560 -0.67059 -1.44867 0.95308 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 168.064042 :SUM : SUM OF EIGENVALUES = -85.527586640 :XSUM : SUM OF EIGENVALUES = -118.881227810 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1384220659 Phidc= 30.4021796888 Eimp-TrlogGimp= -5.28767863248 Tr(Sigma*G)/2-Phidc= -19.2637576229 = 16.7683378452 sum_i Sigma_oo(i)*n(i)/2= 17.2551647538 *n/2= 17.3991133192 :EORB -5.66344077816 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077538198 Ry :2S 001: 2S -43.156158366 Ry :2PP001: 2P* -36.190964148 Ry :2P 001: 2P -35.669291305 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 27.696671233 -1.609216557 27.649882811 0.000000000 :1S 002: 1S -2844.588042170 Ry :2S 002: 2S -451.571889232 Ry :2PP002: 2P* -425.786359576 Ry :2P 002: 2P -395.420953875 Ry :3S 002: 3S -95.574532475 Ry :3PP002: 3P* -84.708673500 Ry :3P 002: 3P -78.790093718 Ry :3DD002: 3D* -59.768590176 Ry :3D 002: 3D -58.502394222 Ry :4S 002: 4S -18.279728516 Ry :4PP002: 4P* -14.283002149 Ry :4P 002: 4P -13.025311104 Ry :4DD002: 4D* -6.477132152 Ry :4D 002: 4D -6.259041898 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 22.430970849 10.329723050 -19.910933552 0.000000000 :1S 003: 1S -36.482298327 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 19.452520644 -5.872508226 -10.903218757 -15.001134199 :1S 004: 1S -36.481080321 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99845959 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.267870 0.000000 9866.134830 9983.402699 :RTO002: 2 490.740492 0.000000 537553.577901 538044.318393 :RTO003: 3 15.049127 0.000000 304.062672 319.111799 :RTO004: 4 15.043319 0.000000 304.064344 319.107662 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.0662629 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5061722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7029289 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6819838 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6785001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.05860 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.5208721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5483134 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7352500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6153915 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6104135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0375661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0257096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0766336 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0780864 :DIS : CHARGE DISTANCE ( 0.0780864 for atom 4 spin 1) 0.0592164 :BIG check (qbig,qrms,qtot) 0.260D-01 0.449D-01 0.592D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.49015 DISTAN 1.294E+00 % :CHARG: CLM CHARGE /ATOM 91.49995 DISTAN 1.979E-01 % Step History 1 3.5000E-02 1.0000E+00 1.0000E+00 0.0000E+00 :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.088 Expand 2.500 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.4731474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5434995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7319225 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6219728 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6171592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.63735074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.051 -0.975 -0.392 0.000 partial forces :FOR003: 3.ATOM 20.894 10.651 17.975 0.000 partial forces :FOR004: 4.ATOM 13.595 -7.114 -11.504 1.369 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -0.392 0.000 -0.975 partial forces :FCA003: 3.ATOM 17.975 0.000 10.651 partial forces :FCA004: 4.ATOM -7.114 -11.504 1.369 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -0.391946842 0.000000000 -0.974748969 partial forces :FGL003: 3.ATOM 17.975353058 0.000000000 10.650675269 partial forces :FGL004: 4.ATOM -7.113605113 -11.504327833 1.368670228 partial forces ------- LaVO3.scf0 -------- --------- :ITE012: 12. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.26133E+00 :EFG001: EFG = 0.46697 *10**21 V / m**2 V20 TOT/SRF= -0.16123 -0.00441 V22 TOT/SRF= -0.06140 -0.00544 V22M TOT/SRF= 0.16766 -0.01484 V21 TOT/SRF= -0.03899 0.00002 V21M TOT/SRF= -0.38630 -0.00238 0.03169 0.16766 -0.03899 -0.02118 0.00000 0.00000 0.16766 0.15449 -0.38630 0.00000 0.46697 0.00000 -0.03899 -0.38630 -0.18618 0.00000 0.00000 -0.44579 MAIN DIRECTIONS OF THE EFG 1.0000 0.4405 -0.1600 -0.2397 1.0000 0.6882 0.3250 -0.6177 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 25.1 :ETA001: ASYMM. ETA = 0.90930 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28394E+00 :EFG002: EFG = -10.35694 *10**21 V / m**2 V20 TOT/SRF= 2.37481 0.00617 V22 TOT/SRF= -3.06224 -0.00958 V22M TOT/SRF= 8.44797 0.02350 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.43334 8.44797 0.00000 -10.35694 0.00000 0.00000 8.44797 1.69114 0.00000 0.00000 7.61475 0.00000 0.00000 0.00000 2.74219 0.00000 0.00000 2.74219 MAIN DIRECTIONS OF THE EFG 1.0000 0.7012 0.0000 -0.7012 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 35.0 :ETA002: ASYMM. ETA = 0.47046 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71221E+00 :EFG003: EFG = 2.08587 *10**21 V / m**2 V20 TOT/SRF= 1.80642 0.57800 V22 TOT/SRF= -0.77440 0.09542 V22M TOT/SRF= -0.18501 -0.06813 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.81733 -0.18501 0.00000 -1.83912 0.00000 0.00000 -0.18501 -0.26854 0.00000 0.00000 -0.24674 0.00000 0.00000 0.00000 2.08587 0.00000 0.00000 2.08587 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1178 0.0000 0.1178 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 6.7 :ETA003: ASYMM. ETA = 0.76341 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.71794E+00 :EFG004: EFG = 1.96414 *10**21 V / m**2 V20 TOT/SRF= 0.60777 0.14837 V22 TOT/SRF= 0.62082 0.26110 V22M TOT/SRF= -0.54156 0.06165 V21 TOT/SRF= -1.43739 -0.49324 V21M TOT/SRF= -0.80353 0.01954 0.26992 -0.54156 -1.43739 1.96414 0.00000 0.00000 -0.54156 -0.97172 -0.80353 0.00000 -1.91291 0.00000 -1.43739 -0.80353 0.70179 0.00000 0.00000 -0.05123 MAIN DIRECTIONS OF THE EFG -0.8086 0.7061 -0.8567 -0.1245 1.0000 1.0000 1.0000 0.6955 -0.5682 :ANG004: ANGLE WITH OLD X-AXIS = 126.1 :ETA004: ASYMM. ETA = 0.94783 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 47.221290928 6.414807412 -46.783550130 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 39.531870095 -8.209843373 38.669978342 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 22.312308587 2.890224057 7.303714888 20.884000292 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1403671E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1403671E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6118645E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6118645E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6562678E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6562678E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6462257E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6462257E-03 :DEN : DENSITY INTEGRAL = -30184.02710729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92043 -0.92043 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28896 -0.28896 :VZERO:v0,v0c,v0x -1.82309 -0.92043 -0.90266 v5,v5c,v5x -1.82309 -0.92043 -0.90266 :VZERY:v0,v0c,v0x -1.21883 -0.28896 -0.92987 v5,v5c,v5x -1.21883 -0.28896 -0.92987 :VZERX:v0,v0c,v0x -1.87931 -0.96549 -0.91382 v5,v5c,v5x -1.87931 -0.96549 -0.91382 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0655 E(BOTTOM)= -4.313 E(TOP)= -3.819 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1562 E(BOTTOM)= -2.542 E(TOP)= -1.771 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.146 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6683 E(BOTTOM)= -2.207 E(TOP)= -1.129 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3561 E(BOTTOM)= -1.178 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5973 E(BOTTOM)= -1.584 E(TOP)= 0.389 1 2 192 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5935 E(BOTTOM)= -1.579 E(TOP)= 0.392 1 2 198 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0160080 -4.0158113 -4.0156334 -4.0154503 -2.0980737 :EIG00006: -2.0977976 -2.0963023 -2.0959589 -2.0957384 -2.0953872 :EIG00011: -2.0952565 -2.0950945 -2.0937930 -2.0935564 -2.0932633 :EIG00016: -2.0931062 -1.6372357 -1.6325422 -1.6284202 -1.6251154 :EIG00021: -0.7295711 -0.6896833 -0.6852699 -0.6721686 -0.6645406 :EIG00026: -0.6611516 -0.6389700 -0.6387280 -0.6343247 -0.6312731 :EIG00031: -0.6191256 -0.6171159 -0.4479964 -0.4435235 -0.4387817 :EIG00036: -0.4354779 -0.4231842 -0.4175314 -0.4143922 -0.4118003 :EIG00041: -0.4100673 -0.3847721 -0.3648941 -0.3618576 0.2375498 :EIG00046: 0.2577027 0.2645128 0.2745251 0.3159303 0.3185471 :EIG00051: 0.3220715 0.3424569 0.3435275 0.3464564 0.3554442 :EIG00056: 0.3628002 0.3712982 0.3720407 0.3780452 0.3796270 :EIG00061: 0.3834430 0.3885152 0.3988684 0.4202527 0.4283432 :EIG00066: 0.4426201 0.4503113 0.4631135 0.4697432 0.4716697 :EIG00071: 0.4894092 0.4997426 0.5049920 0.5078724 0.5120829 :EIG00076: 0.5179993 0.5312351 0.5415375 0.5444700 0.5497064 :EIG00081: 0.7259114 0.7320158 0.7361619 0.7477803 0.8069850 :EIG00086: 0.8106728 0.8274578 0.8312693 0.8404735 0.8438414 :EIG00091: 0.8568899 0.8583122 0.9037374 0.9089010 0.9093205 :EIG00096: 0.9137100 0.9159393 0.9214477 0.9232478 0.9263916 :EIG00101: 0.9308089 0.9325193 0.9342302 0.9347743 0.9365127 :EIG00106: 0.9395217 0.9405513 0.9410952 0.9416712 0.9423403 :EIG00111: 0.9455648 0.9469715 0.9475024 0.9503637 0.9507862 :EIG00116: 0.9513109 0.9533191 0.9543363 0.9562563 0.9570935 :EIG00121: 0.9581136 0.9607748 0.9610160 0.9636120 0.9709072 :EIG00126: 0.9921084 1.0101373 1.0107653 1.0139605 1.0180441 :EIG00131: 1.0449145 1.0766404 1.0800695 1.0939453 1.0975881 :EIG00136: 1.1006611 1.1033402 1.1114979 1.1148826 1.1333075 :EIG00141: 1.1356746 1.1577140 1.1907271 1.1954661 1.2081193 :EIG00146: 1.2212002 1.2244423 1.2310182 1.2398352 1.3739883 :EIG00151: 1.4491535 1.4583206 1.5186508 1.5489934 1.5872060 :EIG00156: 1.6546022 1.6803909 1.6834159 1.6887869 1.7065215 :EIG00161: 1.7173753 1.7291988 1.7455403 1.7564421 1.7678950 :EIG00166: 1.7694034 1.7865421 1.8099390 1.8119499 1.8314869 :EIG00171: 1.8351505 1.8732011 1.8873451 1.9043059 1.9124165 :EIG00176: 1.9459608 1.9613145 1.9655117 1.9958864 2.0041482 :EIG00181: 2.0487534 2.0662564 2.0738455 2.1077977 2.1103774 :EIG00186: 2.1374206 2.1437539 2.1503363 2.1577084 2.2329255 :EIG00191: 2.2428751 2.2455639 2.2645832 2.2715742 2.2870190 :EIG00196: 2.2985613 2.3034608 2.3218429 2.3245944 2.3986670 :EIG00201: 2.4062532 2.4152553 2.4344051 2.4625111 2.4794716 :EIG00206: 2.4913653 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0855 5.9934 2.4154 0.0325 1.9973 1.9981 1.9980 0.5344 0.4190 0.4726 0.3686 0.6208 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9958 -3.9796 5.8430 -2.0816 0.0490 -0.5968 0.0049 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0898 0.3398 0.1504 0.3625 2.3665 0.6640 0.0276 0.3951 QXX QXY QYY QZZ UP TO R :VZZ001: 2.33249 -2.85858 0.35096 -2.68345 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.715564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9313 5.2407 0.3738 0.1607 1.7502 1.7457 1.7448 0.0648 0.0820 0.0696 0.0769 0.0806 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: 1.8844 -1.6218 4.9442 -0.4349 0.0157 -0.6112 0.0053 -0.6048 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: 0.0469 0.4477 0.2965 0.4509 0.3582 0.4300 0.1554 0.4429 QXX QXY QYY QZZ UP TO R :VZZ002: -4.86114 9.21220 1.93552 2.92562 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.666918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6877 3.9571 0.0169 0.0039 1.3450 1.3217 1.2904 0.0044 0.0026 0.0014 0.0047 0.0039 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: 1.6727 -0.6322 0.0421 -0.7074 0.0053 -1.2459 0.0014 -1.6292 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: 0.0150 0.3881 3.9150 0.4021 0.0116 0.6143 0.0026 0.5961 QXX QXY QYY QZZ UP TO R :VZZ003: -2.44610 -0.28308 -0.62023 3.06633 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.662625 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6869 3.9541 0.0166 0.0039 1.3141 1.3314 1.3085 0.0038 0.0027 0.0035 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6718 -0.6290 0.0382 -0.7238 0.0049 -1.2853 0.0013 -1.6750 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0151 0.3830 3.9158 0.4056 0.0117 0.6179 0.0026 0.6015 QXX QXY QYY QZZ UP TO R :VZZ004: 0.49261 -0.67467 -1.45542 0.96281 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 168.122737 :SUM : SUM OF EIGENVALUES = -85.326385090 :XSUM : SUM OF EIGENVALUES = -118.522702073 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1384220659 Phidc= 30.4021796888 Eimp-TrlogGimp= -5.28767863248 Tr(Sigma*G)/2-Phidc= -19.2637576229 = 16.7683378452 sum_i Sigma_oo(i)*n(i)/2= 17.2551647538 *n/2= 17.3991133192 :EORB -5.66344077816 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.080950112 Ry :2S 001: 2S -43.159617502 Ry :2PP001: 2P* -36.194407764 Ry :2P 001: 2P -35.672736253 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 42.944755540 -6.321754542 42.476904876 0.000000000 :1S 002: 1S -2844.592166564 Ry :2S 002: 2S -451.576053044 Ry :2PP002: 2P* -425.790516607 Ry :2P 002: 2P -395.425113342 Ry :3S 002: 3S -95.578665661 Ry :3PP002: 3P* -84.712810454 Ry :3P 002: 3P -78.794221367 Ry :3DD002: 3D* -59.772733776 Ry :3D 002: 3D -58.506535675 Ry :4S 002: 4S -18.283237353 Ry :4PP002: 4P* -14.286461380 Ry :4P 002: 4P -13.028709813 Ry :4DD002: 4D* -6.480391544 Ry :4D 002: 4D -6.262279945 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 23.852051243 13.074252665 -19.949542996 0.000000000 :1S 003: 1S -36.471857699 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 22.387655890 -7.185421464 -13.371108317 -16.455707733 :1S 004: 1S -36.470124784 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846195 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.295223 0.000000 9866.132845 9983.428068 :RTO002: 2 491.034504 0.000000 537553.687976 538044.722480 :RTO003: 3 15.021910 0.000000 304.057383 319.079293 :RTO004: 4 15.015306 0.000000 304.058939 319.074245 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.1574343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5337853 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7140255 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6669181 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6626248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.11735 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.4731474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5434995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7319225 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6219728 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6171592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0439486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0178416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0476390 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0479329 :DIS : CHARGE DISTANCE ( 0.0479329 for atom 4 spin 1) 0.0410590 :BIG check (qbig,qrms,qtot) 0.160D-01 0.302D-01 0.411D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.49023 DISTAN 1.126E+00 % :CHARG: CLM CHARGE /ATOM 91.50019 DISTAN 1.713E-01 % Step History 1 3.5000E-02 9.4304E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 1.0000E+00 1.0000E+00 1.0000E+00 :INFO : Number of Memory Steps 2 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 6.183310E-01 0.000000E+00 3.093890E-01 4.298450E-07 2.618331E+00 0.000000E+00 2 1.609823E-14 0.000000E+00 3.089420E-01 2.000000E+00 4.811079E-07 0.000000E+00 :INFO : / 0.233D+01 0.323D+01 :INFO : Ratio Explained 5.066E-04 Expected diagonalization 5.6937E-07 4.5443E-02 :INFO : Singular value 2.618E+00 Weight 9.997E-01 Projections -3.213E-01 4.544E-01 :INFO : Singular value 4.811E-07 Weight 1.121E-10 Projections -3.213E-01 8.348E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 0.00 3.051E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 57.90 3.542E-01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.966D-01 0.200D+00 0.173D+00 0.966D-01 :DIRM : MEMORY 2/8 RESCALE 12.43 RED 0.868 PRED 1.000 NEXT 0.869 COND 1.31E+00 :INFOA : Angle MSEC to MSR1 Full 0.21 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.267E-01 |PRATT|= 6.286E-01 ANGLE= 2.9 DEGREES :DIRQ : |MSR1|= 2.269E-01 |PRATT|= 6.271E-01 ANGLE= 2.0 DEGREES :DIR : |MSR1|= 3.208E-01 |PRATT|= 8.879E-01 ANGLE= 2.5 DEGREES :MIX : MSR1 REGULARIZATION: 4.54E-02 GREED: 0.097 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3151082 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5376657 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7245658 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6393696 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6348109 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.58695522 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.308 0.093 -4.307 0.000 partial forces :FOR003: 3.ATOM 19.342 4.864 18.720 0.000 partial forces :FOR004: 4.ATOM 8.653 -4.295 -6.067 4.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -4.307 0.000 0.093 partial forces :FCA003: 3.ATOM 18.720 0.000 4.864 partial forces :FCA004: 4.ATOM -4.295 -6.067 4.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -4.306645254 0.000000000 0.093052870 partial forces :FGL003: 3.ATOM 18.720435346 0.000000000 4.864409292 partial forces :FGL004: 4.ATOM -4.295197407 -6.067393429 4.428292559 partial forces ------- LaVO3.scf0 -------- --------- :ITE013: 13. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.25371E+00 :EFG001: EFG = 1.54670 *10**21 V / m**2 V20 TOT/SRF= -0.95036 -0.01943 V22 TOT/SRF= 0.32195 0.00204 V22M TOT/SRF= -0.94390 -0.03712 V21 TOT/SRF= -0.35018 -0.00491 V21M TOT/SRF= -0.56051 -0.00559 0.87065 -0.94390 -0.35018 1.54670 0.00000 0.00000 -0.94390 0.22674 -0.56051 0.00000 -0.03824 0.00000 -0.35018 -0.56051 -1.09739 0.00000 0.00000 -1.50846 MAIN DIRECTIONS OF THE EFG 1.0000 0.7403 0.3511 -0.7240 1.0000 0.5140 0.0210 -0.7740 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.3 :ETA001: ASYMM. ETA = 0.95055 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28252E+00 :EFG002: EFG = -10.69316 *10**21 V / m**2 V20 TOT/SRF= 2.43176 0.00688 V22 TOT/SRF= -3.18469 -0.01196 V22M TOT/SRF= 8.72621 0.02562 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.58866 8.72621 0.00000 -10.69316 0.00000 0.00000 8.72621 1.78071 0.00000 0.00000 7.88520 0.00000 0.00000 0.00000 2.80795 0.00000 0.00000 2.80795 MAIN DIRECTIONS OF THE EFG 1.0000 0.6996 0.0000 -0.6996 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 35.0 :ETA002: ASYMM. ETA = 0.47481 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71411E+00 :EFG003: EFG = 2.72290 *10**21 V / m**2 V20 TOT/SRF= 2.35810 0.59768 V22 TOT/SRF= -0.78329 0.09355 V22M TOT/SRF= -0.25091 -0.07220 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.14474 -0.25091 0.00000 -2.18394 0.00000 0.00000 -0.25091 -0.57816 0.00000 0.00000 -0.53895 0.00000 0.00000 0.00000 2.72290 0.00000 0.00000 2.72290 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1563 0.0000 0.1563 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 8.9 :ETA003: ASYMM. ETA = 0.60413 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72072E+00 :EFG004: EFG = 2.59537 *10**21 V / m**2 V20 TOT/SRF= 0.75602 0.15788 V22 TOT/SRF= 0.85615 0.26580 V22M TOT/SRF= -0.56029 0.06301 V21 TOT/SRF= -1.91907 -0.50868 V21M TOT/SRF= -0.82760 0.01474 0.41966 -0.56029 -1.91907 2.59537 0.00000 0.00000 -0.56029 -1.29264 -0.82760 0.00000 -2.26426 0.00000 -1.91907 -0.82760 0.87298 0.00000 0.00000 -0.33111 MAIN DIRECTIONS OF THE EFG -0.8591 0.7063 -0.8143 -0.0891 1.0000 1.0000 1.0000 0.6959 -0.6105 :ANG004: ANGLE WITH OLD X-AXIS = 128.6 :ETA004: ASYMM. ETA = 0.74485 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 94.159166652 18.712845665 -92.280973509 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 53.153978667 -36.093967210 39.020135560 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 50.082198269 16.337491743 32.032788540 34.859911149 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1428814E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1428814E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6161603E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6161603E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6081607E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.6081607E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6015151E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.6015151E-03 :DEN : DENSITY INTEGRAL = -30183.64579527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92417 -0.92417 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28703 -0.28703 :VZERO:v0,v0c,v0x -1.82440 -0.92417 -0.90023 v5,v5c,v5x -1.82440 -0.92417 -0.90023 :VZERY:v0,v0c,v0x -1.21623 -0.28703 -0.92920 v5,v5c,v5x -1.21623 -0.28703 -0.92920 :VZERX:v0,v0c,v0x -1.87703 -0.96457 -0.91246 v5,v5c,v5x -1.87703 -0.96457 -0.91246 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0685 E(BOTTOM)= -4.316 E(TOP)= -3.821 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1594 E(BOTTOM)= -2.546 E(TOP)= -1.773 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6728 E(BOTTOM)= -2.211 E(TOP)= -1.134 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3602 E(BOTTOM)= -1.182 E(TOP)= 0.461 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.381 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5858 E(BOTTOM)= -1.575 E(TOP)= 0.403 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5810 E(BOTTOM)= -1.569 E(TOP)= 0.407 1 2 199 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0188458 -4.0186507 -4.0184749 -4.0182935 -2.1059646 :EIG00006: -2.1051267 -2.1049511 -2.1037611 -2.0975106 -2.0970814 :EIG00011: -2.0964344 -2.0962590 -2.0942254 -2.0936492 -2.0926182 :EIG00016: -2.0923280 -1.6413838 -1.6367620 -1.6326979 -1.6294278 :EIG00021: -0.7224124 -0.6816429 -0.6772749 -0.6649191 -0.6568187 :EIG00026: -0.6533047 -0.6298038 -0.6293229 -0.6252491 -0.6215677 :EIG00031: -0.6094565 -0.6067279 -0.4497317 -0.4455926 -0.4415472 :EIG00036: -0.4383714 -0.4264545 -0.4194583 -0.4166723 -0.4137636 :EIG00041: -0.4113426 -0.3847578 -0.3647018 -0.3620495 0.2429249 :EIG00046: 0.2628442 0.2705913 0.2792581 0.3205303 0.3237271 :EIG00051: 0.3271587 0.3496717 0.3505153 0.3531004 0.3618379 :EIG00056: 0.3688196 0.3768574 0.3787296 0.3847065 0.3863458 :EIG00061: 0.3892839 0.3957820 0.4068478 0.4267454 0.4353057 :EIG00066: 0.4503594 0.4590355 0.4718850 0.4784063 0.4809489 :EIG00071: 0.4984001 0.5090462 0.5145157 0.5177069 0.5217089 :EIG00076: 0.5276839 0.5414731 0.5516038 0.5544041 0.5600480 :EIG00081: 0.7208554 0.7310729 0.7340552 0.7464795 0.8068468 :EIG00086: 0.8083905 0.8242638 0.8320420 0.8398512 0.8433352 :EIG00091: 0.8538577 0.8550276 0.9014136 0.9068768 0.9084822 :EIG00096: 0.9118862 0.9132689 0.9157745 0.9177211 0.9211054 :EIG00101: 0.9254884 0.9275349 0.9290885 0.9300163 0.9310625 :EIG00106: 0.9334617 0.9351560 0.9352630 0.9356838 0.9366029 :EIG00111: 0.9404633 0.9408592 0.9417086 0.9442550 0.9450153 :EIG00116: 0.9456685 0.9476453 0.9484634 0.9506155 0.9513316 :EIG00121: 0.9521387 0.9553682 0.9556433 0.9581128 0.9673128 :EIG00126: 0.9902707 1.0097467 1.0105632 1.0127345 1.0179452 :EIG00131: 1.0444492 1.0753642 1.0809826 1.0955252 1.0978444 :EIG00136: 1.1011639 1.1045180 1.1121529 1.1162292 1.1344864 :EIG00141: 1.1360971 1.1579048 1.1894784 1.1940271 1.2096247 :EIG00146: 1.2223401 1.2249283 1.2320446 1.2393815 1.3766874 :EIG00151: 1.4517356 1.4596932 1.5211971 1.5510934 1.5887779 :EIG00156: 1.6547259 1.6823564 1.6855883 1.6914567 1.7087288 :EIG00161: 1.7194136 1.7304779 1.7469241 1.7598115 1.7720402 :EIG00166: 1.7730502 1.7875783 1.8117090 1.8133689 1.8305419 :EIG00171: 1.8361252 1.8748154 1.8894612 1.9066436 1.9124423 :EIG00176: 1.9461457 1.9614347 1.9660377 1.9963024 2.0040885 :EIG00181: 2.0493825 2.0662870 2.0739981 2.1076421 2.1107206 :EIG00186: 2.1369367 2.1435073 2.1500205 2.1575761 2.2327184 :EIG00191: 2.2425669 2.2456915 2.2657321 2.2717260 2.2877552 :EIG00196: 2.2994111 2.3041323 2.3229159 2.3254811 2.3995436 :EIG00201: 2.4075050 2.4170075 2.4359101 2.4633403 2.4804205 :EIG00206: 2.4928201 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.570602 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4490 0.0328 1.9980 1.9986 1.9985 0.5360 0.4313 0.4805 0.3783 0.6228 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9817 5.8434 -2.0845 0.0500 -0.5882 0.0050 -0.5797 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3454 0.1517 0.3682 2.3990 0.6627 0.0279 0.4029 QXX QXY QYY QZZ UP TO R :VZZ001: 1.90725 -2.33311 0.34813 -2.25538 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.743462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9325 5.2445 0.3865 0.1709 1.7515 1.7470 1.7460 0.0672 0.0844 0.0721 0.0794 0.0834 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: 1.8849 -1.6260 4.9516 -0.4380 0.0159 -0.6014 0.0054 -0.5951 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: 0.0475 0.4554 0.2929 0.4592 0.3706 0.4372 0.1656 0.4510 QXX QXY QYY QZZ UP TO R :VZZ002: -4.91847 9.23754 1.94721 2.97126 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.631825 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6850 3.9245 0.0171 0.0040 1.3341 1.3102 1.2802 0.0045 0.0026 0.0014 0.0048 0.0039 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: 1.6694 -0.6228 0.0412 -0.7148 0.0053 -1.2484 0.0014 -1.6331 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: 0.0156 0.3953 3.8833 0.4095 0.0118 0.6137 0.0026 0.5959 QXX QXY QYY QZZ UP TO R :VZZ003: -2.43135 -0.29188 -0.55877 2.99012 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.625610 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6840 3.9197 0.0168 0.0039 1.3031 1.3196 1.2970 0.0038 0.0027 0.0035 0.0036 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6683 -0.6187 0.0373 -0.7318 0.0049 -1.2881 0.0013 -1.6785 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0157 0.3899 3.8824 0.4130 0.0119 0.6172 0.0026 0.6013 QXX QXY QYY QZZ UP TO R :VZZ004: 0.44807 -0.68652 -1.40923 0.96116 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 168.164107 :SUM : SUM OF EIGENVALUES = -84.729173797 :XSUM : SUM OF EIGENVALUES = -117.441176527 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1384220659 Phidc= 30.4021796888 Eimp-TrlogGimp= -5.28767863248 Tr(Sigma*G)/2-Phidc= -19.2637576229 = 16.7683378452 sum_i Sigma_oo(i)*n(i)/2= 17.2551647538 *n/2= 17.3991133192 :EORB -5.66344077816 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076610275 Ry :2S 001: 2S -43.156192817 Ry :2PP001: 2P* -36.190774079 Ry :2P 001: 2P -35.669120578 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 78.751773915 -16.117476828 77.084815855 0.000000000 :1S 002: 1S -2844.601420678 Ry :2S 002: 2S -451.585663489 Ry :2PP002: 2P* -425.800055677 Ry :2P 002: 2P -395.434677850 Ry :3S 002: 3S -95.588658329 Ry :3PP002: 3P* -84.722790031 Ry :3P 002: 3P -78.804199819 Ry :3DD002: 3D* -59.782691391 Ry :3D 002: 3D -58.516495938 Ry :4S 002: 4S -18.292026019 Ry :4PP002: 4P* -14.295129155 Ry :4P 002: 4P -13.037234378 Ry :4DD002: 4D* -6.488576456 Ry :4D 002: 4D -6.270414184 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 29.656180757 22.220945624 -19.639720789 0.000000000 :1S 003: 1S -36.447309386 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 32.233643701 -11.523419781 -21.366688681 -21.205735017 :1S 004: 1S -36.444485013 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846761 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.283259 0.000000 9866.104955 9983.388214 :RTO002: 2 491.759351 0.000000 537553.867727 538045.627078 :RTO003: 3 14.955785 0.000000 304.046414 319.002200 :RTO004: 4 14.947509 0.000000 304.047889 318.995398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.3764048 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5706018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7419291 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6318252 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6256100 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.15871 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3151082 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5376657 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7245658 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6393696 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6348109 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0506902 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0166944 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0271715 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0291783 :DIS : CHARGE DISTANCE ( 0.0506902 for atom 1 spin 1) 0.0305825 :BIG check (qbig,qrms,qtot) 0.169D-01 0.230D-01 0.306D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48695 DISTAN 6.811E-01 % :CHARG: CLM CHARGE /ATOM 91.50144 DISTAN 1.050E-01 % Step History 1 3.5000E-02 9.4304E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.6817E-01 1.0000E+00 1.0000E+00 3 9.6621E-02 1.0000E+00 8.6869E-01 1.0000E+00 :INFO : Number of Memory Steps 3 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.489078E+00 0.000000E+00 4.660472E-01 2.975211E+00 4.463121E+00 0.000000E+00 2 -1.184876E-15 0.000000E+00 4.835640E-01 4.055983E-08 4.069952E-08 0.000000E+00 3 4.340708E-03 0.000000E+00 5.438074E-01 2.478925E-02 3.029794E-02 0.000000E+00 :INFO : / 0.167D+01 0.200D+01 :INFO : Ratio Explained 2.861E-05 Expected diagonalization 4.2147E-08 2.5000E-04 :INFO : Singular value 4.463E+00 Weight 1.000E+00 Projections 1.176E+00 1.804E-01 :INFO : Singular value 3.030E-02 Weight 9.999E-01 Projections 5.355E-01 -2.355E+00 :INFO : Singular value 4.070E-08 Weight 2.650E-08 Projections -1.977E+00 1.098E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 52.16 1.800E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 52.85 1.702E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.128D+00 0.200D+00 0.208D+00 0.128D+00 :DIRM : MEMORY 3/8 RESCALE 12.47 RED 0.608 PRED 0.869 NEXT 0.722 COND 1.49E+00 :INFOA : Angle MSEC to MSR1 Full 1.05 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.026E-01 |PRATT|= 3.810E-01 ANGLE= 17.0 DEGREES :DIRQ : |MSR1|= 2.045E-01 |PRATT|= 3.841E-01 ANGLE= 16.3 DEGREES :DIR : |MSR1|= 2.878E-01 |PRATT|= 5.410E-01 ANGLE= 16.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.128 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2197924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5431711 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7263282 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6451329 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6402098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.55306001 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.416 2.595 -15.196 0.000 partial forces :FOR003: 3.ATOM 23.834 -13.873 19.380 0.000 partial forces :FOR004: 4.ATOM 17.983 4.814 10.666 13.654 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -15.196 0.000 2.595 partial forces :FCA003: 3.ATOM 19.380 0.000 -13.873 partial forces :FCA004: 4.ATOM 4.814 10.666 13.654 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -15.196157654 0.000000000 2.595368837 partial forces :FGL003: 3.ATOM 19.380414771 0.000000000 -13.873021586 partial forces :FGL004: 4.ATOM 4.814071962 10.666099859 13.654176132 partial forces ------- LaVO3.scf0 -------- --------- :ITE014: 14. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24851E+00 :EFG001: EFG = 2.87979 *10**21 V / m**2 V20 TOT/SRF= -1.59697 -0.03183 V22 TOT/SRF= 0.62613 0.00811 V22M TOT/SRF= -1.85333 -0.05522 V21 TOT/SRF= -0.60801 -0.00896 V21M TOT/SRF= -0.70437 -0.00782 1.54814 -1.85333 -0.60801 2.87979 0.00000 0.00000 -1.85333 0.29588 -0.70437 0.00000 -0.42841 0.00000 -0.60801 -0.70437 -1.84402 0.00000 0.00000 -2.45138 MAIN DIRECTIONS OF THE EFG 1.0000 0.6930 0.3940 -0.7111 1.0000 0.5222 -0.0227 -0.7952 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.6 :ETA001: ASYMM. ETA = 0.70247 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28315E+00 :EFG002: EFG = -11.03842 *10**21 V / m**2 V20 TOT/SRF= 2.49983 0.00731 V22 TOT/SRF= -3.31448 -0.01356 V22M TOT/SRF= 9.00450 0.02709 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.75776 9.00450 0.00000 -11.03842 0.00000 0.00000 9.00450 1.87121 0.00000 0.00000 8.15187 0.00000 0.00000 0.00000 2.88655 0.00000 0.00000 2.88655 MAIN DIRECTIONS OF THE EFG 1.0000 0.6975 0.0000 -0.6975 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47700 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71363E+00 :EFG003: EFG = 3.31233 *10**21 V / m**2 V20 TOT/SRF= 2.86856 0.61255 V22 TOT/SRF= -0.79929 0.09189 V22M TOT/SRF= -0.31688 -0.07498 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.45546 -0.31688 0.00000 -2.51598 0.00000 0.00000 -0.31688 -0.85687 0.00000 0.00000 -0.79635 0.00000 0.00000 0.00000 3.31233 0.00000 0.00000 3.31233 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1910 0.0000 0.1910 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 10.8 :ETA003: ASYMM. ETA = 0.51916 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72065E+00 :EFG004: EFG = 3.17978 *10**21 V / m**2 V20 TOT/SRF= 0.89743 0.16476 V22 TOT/SRF= 1.06905 0.26936 V22M TOT/SRF= -0.58288 0.06367 V21 TOT/SRF= -2.36037 -0.52034 V21M TOT/SRF= -0.85850 0.01139 0.55092 -0.58288 -2.36037 3.17978 0.00000 0.00000 -0.58288 -1.58718 -0.85850 0.00000 -2.59642 0.00000 -2.36037 -0.85850 1.03626 0.00000 0.00000 -0.58336 MAIN DIRECTIONS OF THE EFG -0.8818 0.7069 -0.7955 -0.0723 1.0000 1.0000 1.0000 0.6956 -0.6292 :ANG004: ANGLE WITH OLD X-AXIS = 129.6 :ETA004: ASYMM. ETA = 0.63308 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 90.065625168 14.131816583 -88.950034272 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 67.524563598 -58.774542112 33.243343525 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 71.899285568 27.334944851 49.649303362 44.240871723 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1448010E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1448010E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6167965E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6167965E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5664812E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5664812E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5634507E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5634507E-03 :DEN : DENSITY INTEGRAL = -30184.82964921 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92523 -0.92523 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28614 -0.28614 :VZERO:v0,v0c,v0x -1.82350 -0.92523 -0.89827 v5,v5c,v5x -1.82350 -0.92523 -0.89827 :VZERY:v0,v0c,v0x -1.21502 -0.28614 -0.92888 v5,v5c,v5x -1.21502 -0.28614 -0.92888 :VZERX:v0,v0c,v0x -1.87369 -0.96227 -0.91143 v5,v5c,v5x -1.87369 -0.96227 -0.91143 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0629 E(BOTTOM)= -4.311 E(TOP)= -3.815 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1545 E(BOTTOM)= -2.542 E(TOP)= -1.767 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.144 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6721 E(BOTTOM)= -2.211 E(TOP)= -1.134 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3594 E(BOTTOM)= -1.181 E(TOP)= 0.462 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.381 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5849 E(BOTTOM)= -1.574 E(TOP)= 0.404 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5800 E(BOTTOM)= -1.569 E(TOP)= 0.409 1 2 194 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0131010 -4.0129051 -4.0127289 -4.0125468 -2.1061694 :EIG00006: -2.1052289 -2.1051196 -2.1039572 -2.0909977 -2.0907579 :EIG00011: -2.0898024 -2.0896777 -2.0856119 -2.0851119 -2.0839549 :EIG00016: -2.0836345 -1.6406562 -1.6360278 -1.6319678 -1.6286971 :EIG00021: -0.7217292 -0.6808609 -0.6765637 -0.6642116 -0.6561204 :EIG00026: -0.6525396 -0.6289027 -0.6284800 -0.6243531 -0.6206126 :EIG00031: -0.6086560 -0.6059156 -0.4492309 -0.4449727 -0.4410764 :EIG00036: -0.4379114 -0.4257979 -0.4186972 -0.4160806 -0.4130633 :EIG00041: -0.4106227 -0.3841506 -0.3639377 -0.3613422 0.2424682 :EIG00046: 0.2624778 0.2715777 0.2791320 0.3205375 0.3239659 :EIG00051: 0.3273078 0.3504591 0.3512579 0.3532352 0.3628716 :EIG00056: 0.3699505 0.3775803 0.3791801 0.3853812 0.3863879 :EIG00061: 0.3898279 0.3965463 0.4077943 0.4276299 0.4350463 :EIG00066: 0.4513179 0.4600212 0.4727482 0.4794321 0.4819240 :EIG00071: 0.4994446 0.5101936 0.5157395 0.5185768 0.5222301 :EIG00076: 0.5286958 0.5426820 0.5524164 0.5550239 0.5608649 :EIG00081: 0.7211798 0.7350329 0.7368842 0.7503571 0.8105136 :EIG00086: 0.8106985 0.8255368 0.8366909 0.8441487 0.8476588 :EIG00091: 0.8547068 0.8578153 0.9032370 0.9084760 0.9125805 :EIG00096: 0.9143928 0.9154525 0.9166221 0.9186479 0.9217963 :EIG00101: 0.9263210 0.9286592 0.9300636 0.9305614 0.9325370 :EIG00106: 0.9341049 0.9359044 0.9359746 0.9363703 0.9372085 :EIG00111: 0.9413402 0.9417604 0.9431618 0.9449688 0.9459018 :EIG00116: 0.9464393 0.9483993 0.9493415 0.9513526 0.9520666 :EIG00121: 0.9528101 0.9560712 0.9563227 0.9588303 0.9678681 :EIG00126: 0.9911357 1.0111112 1.0120986 1.0134350 1.0189570 :EIG00131: 1.0450374 1.0772298 1.0815862 1.0964749 1.0990336 :EIG00136: 1.1035869 1.1057960 1.1144374 1.1174413 1.1368558 :EIG00141: 1.1383666 1.1595369 1.1902722 1.1948097 1.2105434 :EIG00146: 1.2229548 1.2256553 1.2329931 1.2402630 1.3771208 :EIG00151: 1.4522673 1.4601714 1.5219737 1.5514349 1.5891030 :EIG00156: 1.6547217 1.6826933 1.6860152 1.6920399 1.7092259 :EIG00161: 1.7198147 1.7306001 1.7474099 1.7608744 1.7726525 :EIG00166: 1.7735975 1.7881343 1.8118646 1.8135274 1.8299467 :EIG00171: 1.8366586 1.8753379 1.8900837 1.9078124 1.9123444 :EIG00176: 1.9462261 1.9615483 1.9660626 1.9961395 2.0037948 :EIG00181: 2.0500069 2.0664788 2.0740295 2.1080593 2.1120227 :EIG00186: 2.1372318 2.1443727 2.1506325 2.1583725 2.2332495 :EIG00191: 2.2429476 2.2462559 2.2662727 2.2719334 2.2883560 :EIG00196: 2.2995922 2.3045442 2.3230012 2.3256622 2.3998523 :EIG00201: 2.4078828 2.4176112 2.4365478 2.4636412 2.4802029 :EIG00206: 2.4932129 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.545855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9946 2.4246 0.0329 1.9980 1.9985 1.9982 0.5272 0.4308 0.4773 0.3754 0.6139 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9759 5.8424 -2.0795 0.0501 -0.5882 0.0050 -0.5798 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0909 0.3451 0.1521 0.3684 2.3745 0.6643 0.0280 0.4034 QXX QXY QYY QZZ UP TO R :VZZ001: 1.54871 -1.87296 0.32537 -1.87408 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.743951 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9325 5.2444 0.3870 0.1710 1.7514 1.7470 1.7460 0.0673 0.0845 0.0722 0.0794 0.0837 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: 1.8849 -1.6253 4.9511 -0.4373 0.0159 -0.6004 0.0054 -0.5943 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: 0.0476 0.4562 0.2932 0.4603 0.3711 0.4379 0.1656 0.4515 QXX QXY QYY QZZ UP TO R :VZZ002: -4.96007 9.22354 1.95152 3.00854 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.630184 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6846 3.9232 0.0172 0.0040 1.3330 1.3089 1.2813 0.0045 0.0026 0.0014 0.0048 0.0039 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: 1.6690 -0.6222 0.0413 -0.7145 0.0053 -1.2477 0.0014 -1.6326 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: 0.0156 0.3956 3.8819 0.4101 0.0119 0.6153 0.0026 0.5968 QXX QXY QYY QZZ UP TO R :VZZ003: -2.37322 -0.29484 -0.48634 2.85956 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.624106 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6837 3.9185 0.0168 0.0039 1.3033 1.3184 1.2968 0.0038 0.0027 0.0035 0.0036 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6679 -0.6179 0.0374 -0.7317 0.0049 -1.2873 0.0013 -1.6775 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0158 0.3905 3.8811 0.4136 0.0119 0.6188 0.0026 0.6022 QXX QXY QYY QZZ UP TO R :VZZ004: 0.39457 -0.68507 -1.34040 0.94583 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 168.075173 :SUM : SUM OF EIGENVALUES = -84.521141560 :XSUM : SUM OF EIGENVALUES = -117.092356379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1384220659 Phidc= 30.4021796888 Eimp-TrlogGimp= -5.28767863248 Tr(Sigma*G)/2-Phidc= -19.2637576229 = 16.7683378452 sum_i Sigma_oo(i)*n(i)/2= 17.2551647538 *n/2= 17.3991133192 :EORB -5.66344077816 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.060479390 Ry :2S 001: 2S -43.140858132 Ry :2PP001: 2P* -36.175205630 Ry :2P 001: 2P -35.653573272 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 71.069687877 -11.753156821 70.091110989 0.000000000 :1S 002: 1S -2844.598090343 Ry :2S 002: 2S -451.583046141 Ry :2PP002: 2P* -425.797288299 Ry :2P 002: 2P -395.431963838 Ry :3S 002: 3S -95.587283867 Ry :3PP002: 3P* -84.721355203 Ry :3P 002: 3P -78.802822778 Ry :3DD002: 3D* -59.781153003 Ry :3D 002: 3D -58.514978813 Ry :4S 002: 4S -18.291444065 Ry :4PP002: 4P* -14.294538276 Ry :4P 002: 4P -13.036647029 Ry :4DD002: 4D* -6.487970484 Ry :4D 002: 4D -6.269807788 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 34.822299940 29.609196042 -18.327249735 0.000000000 :1S 003: 1S -36.446292940 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 39.842137229 -14.955777919 -27.353745709 -24.809135444 :1S 004: 1S -36.443754834 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846765 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.167263 0.000000 9866.072683 9983.239945 :RTO002: 2 491.785120 0.000000 537553.640436 538045.425555 :RTO003: 3 14.946610 0.000000 304.050245 318.996855 :RTO004: 4 14.939491 0.000000 304.052189 318.991680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.4027839 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5458545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7424184 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6301836 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6241056 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.06945 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2197924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5431711 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7263282 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6451329 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6402098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0124839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0119374 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0303689 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0314506 :DIS : CHARGE DISTANCE ( 0.0314506 for atom 4 spin 1) 0.0235383 :BIG check (qbig,qrms,qtot) 0.105D-01 0.179D-01 0.235D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48284 DISTAN 3.601E-01 % :CHARG: CLM CHARGE /ATOM 91.50280 DISTAN 4.978E-02 % Step History 1 3.5000E-02 9.4304E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.6817E-01 1.0000E+00 1.0000E+00 3 9.6621E-02 6.0848E-01 8.6869E-01 1.0000E+00 4 1.2763E-01 1.0000E+00 7.2182E-01 1.0000E+00 :INFO : Number of Memory Steps 4 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.554200E+00 0.000000E+00 6.489182E-01 3.629298E+00 6.182747E+00 0.000000E+00 2 6.183002E-02 0.000000E+00 6.642606E-01 3.695821E-01 4.320860E-01 0.000000E+00 3 7.093030E-16 0.000000E+00 6.881517E-01 2.098695E-08 2.110934E-08 0.000000E+00 4 3.512208E-04 0.000000E+00 6.150512E-01 1.119614E-03 1.548929E-03 0.000000E+00 :INFO : / 0.138D+01 0.142D+01 :INFO : Ratio Explained 4.820E-04 Expected diagonalization 2.5000E-04 2.5000E-04 :INFO : Singular value 6.183E+00 Weight 1.000E+00 Projections -3.269E+00 4.765E-02 :INFO : Singular value 4.321E-01 Weight 1.000E+00 Projections -1.063E+00 -1.127E-01 :INFO : Singular value 1.549E-03 Weight 9.746E-01 Projections 5.897E+00 -7.123E+00 :INFO : Singular value 2.111E-08 Weight 7.130E-09 Projections -2.038E+00 -1.370E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 35.69 1.103E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 36.35 8.618E-01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.188D+00 0.200D+00 0.346D+00 0.188D+00 :DIRM : MEMORY 4/8 RESCALE 12.22 RED 0.501 PRED 0.722 NEXT 0.434 COND 1.55E+00 :INFOA : Angle MSEC to MSR1 Full 1.83 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.214E-01 |PRATT|= 1.973E-01 ANGLE= 28.5 DEGREES :DIRQ : |MSR1|= 1.246E-01 |PRATT|= 1.822E-01 ANGLE= 24.6 DEGREES :DIR : |MSR1|= 1.739E-01 |PRATT|= 2.686E-01 ANGLE= 26.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.188 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2247884 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5440053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7311218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6431172 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6377793 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.62233207 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 19.008 2.379 -18.859 0.000 partial forces :FOR003: 3.ATOM 32.758 -29.165 14.916 0.000 partial forces :FOR004: 4.ATOM 32.061 12.379 22.296 19.432 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -18.859 0.000 2.379 partial forces :FCA003: 3.ATOM 14.916 0.000 -29.165 partial forces :FCA004: 4.ATOM 12.379 22.296 19.432 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -18.858923283 0.000000000 2.378659762 partial forces :FGL003: 3.ATOM 14.916093790 0.000000000 -29.165346070 partial forces :FGL004: 4.ATOM 12.379166932 22.295557653 19.431736279 partial forces ------- LaVO3.scf0 -------- --------- :ITE015: 15. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24478E+00 :EFG001: EFG = 3.31957 *10**21 V / m**2 V20 TOT/SRF= -1.81109 -0.03667 V22 TOT/SRF= 0.71515 0.01017 V22M TOT/SRF= -2.15539 -0.06180 V21 TOT/SRF= -0.69780 -0.01050 V21M TOT/SRF= -0.75370 -0.00835 1.76078 -2.15539 -0.69780 3.31957 0.00000 0.00000 -2.15539 0.33048 -0.75370 0.00000 -0.55185 0.00000 -0.69780 -0.75370 -2.09127 0.00000 0.00000 -2.76772 MAIN DIRECTIONS OF THE EFG 1.0000 0.6899 0.4035 -0.7136 1.0000 0.5240 -0.0296 -0.8023 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.6 :ETA001: ASYMM. ETA = 0.66752 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28576E+00 :EFG002: EFG = -11.27859 *10**21 V / m**2 V20 TOT/SRF= 2.56505 0.00731 V22 TOT/SRF= -3.41446 -0.01374 V22M TOT/SRF= 9.18343 0.02756 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.89540 9.18343 0.00000 -11.27859 0.00000 0.00000 9.18343 1.93353 0.00000 0.00000 8.31672 0.00000 0.00000 0.00000 2.96187 0.00000 0.00000 2.96187 MAIN DIRECTIONS OF THE EFG 1.0000 0.6951 0.0000 -0.6951 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.8 :ETA002: ASYMM. ETA = 0.47478 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71285E+00 :EFG003: EFG = 3.64289 *10**21 V / m**2 V20 TOT/SRF= 3.15483 0.62268 V22 TOT/SRF= -0.81506 0.09162 V22M TOT/SRF= -0.36131 -0.07537 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.63650 -0.36131 0.00000 -2.71300 0.00000 0.00000 -0.36131 -1.00638 0.00000 0.00000 -0.92989 0.00000 0.00000 0.00000 3.64289 0.00000 0.00000 3.64289 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2117 0.0000 0.2117 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.0 :ETA003: ASYMM. ETA = 0.48948 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.71988E+00 :EFG004: EFG = 3.50233 *10**21 V / m**2 V20 TOT/SRF= 0.98584 0.16749 V22 TOT/SRF= 1.18042 0.27318 V22M TOT/SRF= -0.59839 0.06355 V21 TOT/SRF= -2.60127 -0.52885 V21M TOT/SRF= -0.88534 0.01133 0.61124 -0.59839 -2.60127 3.50233 0.00000 0.00000 -0.59839 -1.74959 -0.88534 0.00000 -2.78753 0.00000 -2.60127 -0.88534 1.13835 0.00000 0.00000 -0.71480 MAIN DIRECTIONS OF THE EFG -0.8858 0.7074 -0.7918 -0.0677 1.0000 1.0000 1.0000 0.6942 -0.6337 :ANG004: ANGLE WITH OLD X-AXIS = 129.8 :ETA004: ASYMM. ETA = 0.59181 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 29.122236945 -0.470317366 -29.118438939 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 68.931376896 -64.936425042 23.125644286 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 74.710807330 30.977435981 51.853235321 43.969821227 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1460703E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1460703E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6157706E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6157706E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5393845E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5393845E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5386067E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5386067E-03 :DEN : DENSITY INTEGRAL = -30185.36229247 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92565 -0.92565 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28767 -0.28767 :VZERO:v0,v0c,v0x -1.82328 -0.92565 -0.89763 v5,v5c,v5x -1.82328 -0.92565 -0.89763 :VZERY:v0,v0c,v0x -1.21696 -0.28767 -0.92929 v5,v5c,v5x -1.21696 -0.28767 -0.92929 :VZERX:v0,v0c,v0x -1.87298 -0.96179 -0.91119 v5,v5c,v5x -1.87298 -0.96179 -0.91119 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0646 E(BOTTOM)= -4.313 E(TOP)= -3.816 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1563 E(BOTTOM)= -2.544 E(TOP)= -1.769 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.141 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6682 E(BOTTOM)= -2.207 E(TOP)= -1.129 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3557 E(BOTTOM)= -1.177 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.385 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5892 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 204 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5845 E(BOTTOM)= -1.572 E(TOP)= 0.403 1 2 198 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0148281 -4.0146315 -4.0144546 -4.0142717 -2.1100688 :EIG00006: -2.1091415 -2.1089813 -2.1078578 -2.0922587 -2.0920532 :EIG00011: -2.0910313 -2.0909240 -2.0859728 -2.0854949 -2.0843047 :EIG00016: -2.0839792 -1.6369426 -1.6322785 -1.6281860 -1.6248976 :EIG00021: -0.7240057 -0.6836234 -0.6792990 -0.6665256 -0.6587340 :EIG00026: -0.6551346 -0.6320495 -0.6317818 -0.6275379 -0.6240019 :EIG00031: -0.6122826 -0.6098151 -0.4469575 -0.4423644 -0.4382882 :EIG00036: -0.4350759 -0.4225323 -0.4160972 -0.4134482 -0.4105155 :EIG00041: -0.4084610 -0.3827061 -0.3624089 -0.3597693 0.2389714 :EIG00046: 0.2590173 0.2695496 0.2757668 0.3166056 0.3200667 :EIG00051: 0.3233386 0.3478943 0.3487796 0.3503268 0.3606638 :EIG00056: 0.3679481 0.3753857 0.3762002 0.3825535 0.3831460 :EIG00061: 0.3873890 0.3939017 0.4051925 0.4251580 0.4310396 :EIG00066: 0.4487028 0.4572710 0.4699069 0.4767281 0.4789545 :EIG00071: 0.4966706 0.5073505 0.5128211 0.5149308 0.5182843 :EIG00076: 0.5254537 0.5394278 0.5487522 0.5511648 0.5569455 :EIG00081: 0.7189689 0.7339699 0.7353891 0.7490849 0.8083574 :EIG00086: 0.8093930 0.8232047 0.8352964 0.8427432 0.8463028 :EIG00091: 0.8527292 0.8560768 0.9033446 0.9103586 0.9111121 :EIG00096: 0.9146526 0.9167691 0.9206085 0.9225666 0.9255222 :EIG00101: 0.9301547 0.9322499 0.9338706 0.9341453 0.9349653 :EIG00106: 0.9382229 0.9394033 0.9397821 0.9402913 0.9412768 :EIG00111: 0.9449871 0.9455643 0.9464651 0.9490123 0.9495057 :EIG00116: 0.9505313 0.9520335 0.9535291 0.9553957 0.9561479 :EIG00121: 0.9568895 0.9598137 0.9602287 0.9628606 0.9708755 :EIG00126: 0.9932796 1.0108875 1.0123930 1.0147487 1.0195625 :EIG00131: 1.0467463 1.0772871 1.0817373 1.0973795 1.0998034 :EIG00136: 1.1024424 1.1061981 1.1138176 1.1180259 1.1360380 :EIG00141: 1.1377505 1.1604731 1.1926248 1.1973090 1.2115249 :EIG00146: 1.2238306 1.2267229 1.2341163 1.2423014 1.3765535 :EIG00151: 1.4519699 1.4604788 1.5219778 1.5511685 1.5890123 :EIG00156: 1.6534422 1.6820916 1.6855610 1.6917141 1.7083508 :EIG00161: 1.7187765 1.7305593 1.7475747 1.7598954 1.7711236 :EIG00166: 1.7717469 1.7876376 1.8117695 1.8127896 1.8294176 :EIG00171: 1.8365244 1.8749155 1.8896079 1.9077027 1.9116532 :EIG00176: 1.9462566 1.9611610 1.9656734 1.9960103 2.0036010 :EIG00181: 2.0498302 2.0661863 2.0740430 2.1078463 2.1119980 :EIG00186: 2.1382321 2.1444772 2.1507147 2.1585533 2.2340032 :EIG00191: 2.2436059 2.2467786 2.2662179 2.2721727 2.2886394 :EIG00196: 2.2994865 2.3046575 2.3228429 2.3257265 2.3996825 :EIG00201: 2.4074926 2.4172811 2.4361218 2.4639709 2.4795656 :EIG00206: 2.4928415 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.550396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0866 5.9942 2.4298 0.0330 1.9979 1.9983 1.9980 0.5275 0.4318 0.4807 0.3740 0.6157 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9777 5.8423 -2.0813 0.0501 -0.5918 0.0050 -0.5836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0906 0.3421 0.1519 0.3656 2.3797 0.6635 0.0280 0.4000 QXX QXY QYY QZZ UP TO R :VZZ001: 1.40986 -1.69203 0.31149 -1.72135 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.730166 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9320 5.2424 0.3809 0.1659 1.7508 1.7463 1.7453 0.0661 0.0833 0.0709 0.0782 0.0824 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: 1.8846 -1.6215 4.9469 -0.4341 0.0157 -0.6039 0.0053 -0.5977 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: 0.0474 0.4534 0.2955 0.4572 0.3651 0.4352 0.1606 0.4480 QXX QXY QYY QZZ UP TO R :VZZ002: -4.96942 9.20584 1.96078 3.00864 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.642752 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6854 3.9349 0.0172 0.0040 1.3371 1.3134 1.2844 0.0045 0.0026 0.0014 0.0048 0.0039 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: 1.6699 -0.6259 0.0418 -0.7089 0.0053 -1.2456 0.0014 -1.6337 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: 0.0155 0.3933 3.8931 0.4069 0.0118 0.6148 0.0026 0.5950 QXX QXY QYY QZZ UP TO R :VZZ003: -2.39521 -0.28906 -0.53449 2.92970 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.637453 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6846 3.9309 0.0168 0.0039 1.3073 1.3229 1.3007 0.0038 0.0027 0.0035 0.0036 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6690 -0.6218 0.0379 -0.7260 0.0049 -1.2849 0.0013 -1.6783 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3871 3.8931 0.4107 0.0119 0.6181 0.0026 0.6005 QXX QXY QYY QZZ UP TO R :VZZ004: 0.40277 -0.67207 -1.37343 0.97066 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 168.122607 :SUM : SUM OF EIGENVALUES = -84.756419615 :XSUM : SUM OF EIGENVALUES = -117.597727929 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1384220659 Phidc= 30.4021796888 Eimp-TrlogGimp= -5.28767863248 Tr(Sigma*G)/2-Phidc= -19.2637576229 = 16.7683378452 sum_i Sigma_oo(i)*n(i)/2= 17.2551647538 *n/2= 17.3991133192 :EORB -5.66344077816 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.063511104 Ry :2S 001: 2S -43.142131883 Ry :2PP001: 2P* -36.176665737 Ry :2P 001: 2P -35.655020489 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.887918592 0.603536954 16.877130607 0.000000000 :1S 002: 1S -2844.590109604 Ry :2S 002: 2S -451.575554897 Ry :2PP002: 2P* -425.789692447 Ry :2P 002: 2P -395.424405222 Ry :3S 002: 3S -95.580758345 Ry :3PP002: 3P* -84.714780492 Ry :3P 002: 3P -78.796300709 Ry :3DD002: 3D* -59.774492805 Ry :3D 002: 3D -58.508336743 Ry :4S 002: 4S -18.286099444 Ry :4PP002: 4P* -14.289229663 Ry :4P 002: 4P -13.031394176 Ry :4DD002: 4D* -6.482823553 Ry :4D 002: 4D -6.264679858 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.951274891 31.817083006 -16.738201674 0.000000000 :1S 003: 1S -36.457513175 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.638598530 -15.904903574 -28.691547210 -25.643752621 :1S 004: 1S -36.455493133 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846554 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.139552 0.000000 9866.094908 9983.234460 :RTO002: 2 491.472369 0.000000 537553.372249 538044.844619 :RTO003: 3 14.967677 0.000000 304.060850 319.028527 :RTO004: 4 14.962215 0.000000 304.063037 319.025251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.3300594 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5503959 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7286319 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6427517 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6374533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.11680 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2247884 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5440053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7311218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6431172 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6377793 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0093267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020596 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0032638 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0028004 :DIS : CHARGE DISTANCE ( 0.0093267 for atom 1 spin 1) 0.0040502 :BIG check (qbig,qrms,qtot) 0.311D-02 0.343D-02 0.405D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48459 DISTAN 1.439E-01 % :CHARG: CLM CHARGE /ATOM 91.50283 DISTAN 1.477E-02 % Step History 1 3.5000E-02 9.4304E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.6817E-01 1.0000E+00 1.0000E+00 3 9.6621E-02 6.0848E-01 8.6869E-01 1.0000E+00 4 1.2763E-01 5.0127E-01 7.2182E-01 1.0000E+00 5 1.8810E-01 1.0000E+00 4.3379E-01 1.0000E+00 :INFO : Number of Memory Steps 5 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.487437E+00 0.000000E+00 7.463618E-01 4.001972E+00 7.484468E+00 0.000000E+00 2 2.452507E-01 0.000000E+00 7.696997E-01 7.816205E-01 1.031337E+00 0.000000E+00 3 3.062609E-02 0.000000E+00 8.199546E-01 2.163906E-01 2.474912E-01 0.000000E+00 4 4.941001E-16 0.000000E+00 8.351267E-01 1.324471E-08 1.411636E-08 0.000000E+00 5 9.923535E-06 0.000000E+00 5.921813E-01 1.707726E-05 2.733650E-05 0.000000E+00 :INFO : / 0.123D+01 0.115D+01 :INFO : Ratio Explained 4.381E-04 Expected diagonalization 2.1366E-02 2.1366E-02 :INFO : Singular value 7.485E+00 Weight 1.000E+00 Projections 3.439E-02 3.759E-03 :INFO : Singular value 1.032E+00 Weight 9.996E-01 Projections 2.524E-02 -2.601E-02 :INFO : Singular value 2.474E-01 Weight 9.926E-01 Projections -3.636E-03 7.638E-02 :INFO : Singular value 2.734E-05 Weight 1.637E-06 Projections -6.820E-02 -3.078E-05 :INFO : Singular value 1.412E-08 Weight 4.365E-13 Projections 6.332E-03 1.294E-10 :INFOA : Angle/Mag Pratt to MSEC Cauchy 65.11 2.787E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 65.86 2.796E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.294D+00 0.200D+00 0.165D+00 0.165D+00 :DIRM : MEMORY 5/8 RESCALE 11.49 RED 0.353 PRED 0.434 NEXT 0.910 COND 1.50E+00 :INFOA : Angle MSEC to MSR1 Full 14.90 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.584E-02 |PRATT|= 7.412E-02 ANGLE= 24.7 DEGREES :DIRQ : |MSR1|= 1.422E-02 |PRATT|= 5.407E-02 ANGLE= 24.5 DEGREES :DIR : |MSR1|= 2.128E-02 |PRATT|= 9.175E-02 ANGLE= 25.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.14E-02 GREED: 0.165 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2249679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5450819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7310895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6427701 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6374083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.58180701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 12.242 0.133 -12.241 0.000 partial forces :FOR003: 3.ATOM 33.730 -33.119 6.387 0.000 partial forces :FOR004: 4.ATOM 33.159 15.073 23.162 18.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -12.241 0.000 0.133 partial forces :FCA003: 3.ATOM 6.387 0.000 -33.119 partial forces :FCA004: 4.ATOM 15.073 23.162 18.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -12.241308332 0.000000000 0.133219588 partial forces :FGL003: 3.ATOM 6.387442612 0.000000000 -33.119342036 partial forces :FGL004: 4.ATOM 15.072532407 23.161688111 18.326068606 partial forces ------- LaVO3.scf0 -------- --------- :ITE016: 16. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24504E+00 :EFG001: EFG = 3.22271 *10**21 V / m**2 V20 TOT/SRF= -1.76450 -0.03614 V22 TOT/SRF= 0.68882 0.00981 V22M TOT/SRF= -2.09077 -0.06096 V21 TOT/SRF= -0.68052 -0.01032 V21M TOT/SRF= -0.74345 -0.00817 1.70755 -2.09077 -0.68052 3.22271 0.00000 0.00000 -2.09077 0.32992 -0.74345 0.00000 -0.52246 0.00000 -0.68052 -0.74345 -2.03747 0.00000 0.00000 -2.70025 MAIN DIRECTIONS OF THE EFG 1.0000 0.6928 0.4025 -0.7155 1.0000 0.5231 -0.0282 -0.8019 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.7 :ETA001: ASYMM. ETA = 0.67576 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28569E+00 :EFG002: EFG = -11.30543 *10**21 V / m**2 V20 TOT/SRF= 2.57634 0.00724 V22 TOT/SRF= -3.42990 -0.01352 V22M TOT/SRF= 9.19938 0.02751 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.91735 9.19938 0.00000 -11.30543 0.00000 0.00000 9.19938 1.94245 0.00000 0.00000 8.33053 0.00000 0.00000 0.00000 2.97490 0.00000 0.00000 2.97490 MAIN DIRECTIONS OF THE EFG 1.0000 0.6944 0.0000 -0.6944 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.8 :ETA002: ASYMM. ETA = 0.47372 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71284E+00 :EFG003: EFG = 3.67221 *10**21 V / m**2 V20 TOT/SRF= 3.18023 0.62215 V22 TOT/SRF= -0.81625 0.09184 V22M TOT/SRF= -0.36542 -0.07511 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.65235 -0.36542 0.00000 -2.73042 0.00000 0.00000 -0.36542 -1.01986 0.00000 0.00000 -0.94180 0.00000 0.00000 0.00000 3.67221 0.00000 0.00000 3.67221 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2136 0.0000 0.2136 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.1 :ETA003: ASYMM. ETA = 0.48707 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.71984E+00 :EFG004: EFG = 3.52945 *10**21 V / m**2 V20 TOT/SRF= 0.99644 0.16683 V22 TOT/SRF= 1.18767 0.27332 V22M TOT/SRF= -0.59865 0.06337 V21 TOT/SRF= -2.62109 -0.52852 V21M TOT/SRF= -0.88804 0.01186 0.61238 -0.59865 -2.62109 3.52945 0.00000 0.00000 -0.59865 -1.76297 -0.88804 0.00000 -2.80290 0.00000 -2.62109 -0.88804 1.15059 0.00000 0.00000 -0.72654 MAIN DIRECTIONS OF THE EFG -0.8846 0.7078 -0.7922 -0.0677 1.0000 1.0000 1.0000 0.6939 -0.6331 :ANG004: ANGLE WITH OLD X-AXIS = 129.8 :ETA004: ASYMM. ETA = 0.58830 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.793134116 -2.414601245 -12.563199487 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 65.035210706 -61.386451509 21.477481294 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 70.487948808 29.651668735 48.566240242 41.601079039 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1461445E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1461445E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6158735E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6158735E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5365209E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5365209E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5358580E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5358580E-03 :DEN : DENSITY INTEGRAL = -30185.25830655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92547 -0.92547 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28752 -0.28752 :VZERO:v0,v0c,v0x -1.82306 -0.92547 -0.89759 v5,v5c,v5x -1.82306 -0.92547 -0.89759 :VZERY:v0,v0c,v0x -1.21688 -0.28752 -0.92936 v5,v5c,v5x -1.21688 -0.28752 -0.92936 :VZERX:v0,v0c,v0x -1.87292 -0.96180 -0.91112 v5,v5c,v5x -1.87292 -0.96180 -0.91112 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0642 E(BOTTOM)= -4.313 E(TOP)= -3.816 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1560 E(BOTTOM)= -2.544 E(TOP)= -1.768 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6683 E(BOTTOM)= -2.207 E(TOP)= -1.130 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3558 E(BOTTOM)= -1.178 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.385 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5898 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 204 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5851 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 200 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0144423 -4.0142455 -4.0140685 -4.0138855 -2.1094871 :EIG00006: -2.1085566 -2.1084029 -2.1072735 -2.0919621 -2.0917525 :EIG00011: -2.0907341 -2.0906269 -2.0857375 -2.0852592 -2.0840688 :EIG00016: -2.0837444 -1.6370460 -1.6323809 -1.6282880 -1.6249991 :EIG00021: -0.7243633 -0.6840158 -0.6796841 -0.6668881 -0.6591160 :EIG00026: -0.6555297 -0.6324882 -0.6322245 -0.6279731 -0.6244534 :EIG00031: -0.6127265 -0.6102772 -0.4470700 -0.4424771 -0.4383809 :EIG00036: -0.4351641 -0.4226203 -0.4162387 -0.4135581 -0.4106620 :EIG00041: -0.4086140 -0.3828843 -0.3626067 -0.3599549 0.2387256 :EIG00046: 0.2587864 0.2692837 0.2755426 0.3163969 0.3198436 :EIG00051: 0.3231225 0.3475579 0.3484539 0.3500255 0.3603809 :EIG00056: 0.3676656 0.3751358 0.3758880 0.3822535 0.3828306 :EIG00061: 0.3871460 0.3935654 0.4048050 0.4248788 0.4306895 :EIG00066: 0.4483548 0.4568671 0.4695107 0.4763110 0.4785293 :EIG00071: 0.4962488 0.5069195 0.5123706 0.5144636 0.5178265 :EIG00076: 0.5250108 0.5389548 0.5482764 0.5506941 0.5564485 :EIG00081: 0.7193721 0.7341929 0.7356625 0.7493252 0.8085964 :EIG00086: 0.8095455 0.8234894 0.8354245 0.8429226 0.8464823 :EIG00091: 0.8530218 0.8562970 0.9034547 0.9103409 0.9113401 :EIG00096: 0.9147038 0.9167791 0.9204967 0.9224748 0.9254151 :EIG00101: 0.9300525 0.9321591 0.9337564 0.9341298 0.9348694 :EIG00106: 0.9381000 0.9393087 0.9396788 0.9401793 0.9411348 :EIG00111: 0.9449281 0.9454592 0.9463568 0.9489034 0.9494059 :EIG00116: 0.9504066 0.9519324 0.9533870 0.9552675 0.9560012 :EIG00121: 0.9567666 0.9596816 0.9600835 0.9627081 0.9707340 :EIG00126: 0.9931188 1.0109839 1.0122530 1.0146407 1.0194723 :EIG00131: 1.0466135 1.0773308 1.0816312 1.0971828 1.0997187 :EIG00136: 1.1024710 1.1060808 1.1137729 1.1178450 1.1360035 :EIG00141: 1.1377282 1.1603753 1.1925279 1.1972154 1.2113194 :EIG00146: 1.2236507 1.2265679 1.2339272 1.2421632 1.3763845 :EIG00151: 1.4517952 1.4603438 1.5217974 1.5510554 1.5889049 :EIG00156: 1.6534765 1.6819690 1.6853703 1.6915019 1.7082691 :EIG00161: 1.7187110 1.7304255 1.7474399 1.7597546 1.7709252 :EIG00166: 1.7715967 1.7876106 1.8116650 1.8127015 1.8295050 :EIG00171: 1.8364777 1.8747998 1.8894655 1.9075506 1.9117046 :EIG00176: 1.9462042 1.9611591 1.9656568 1.9959721 2.0036036 :EIG00181: 2.0498067 2.0661752 2.0739642 2.1078411 2.1120330 :EIG00186: 2.1381538 2.1445040 2.1507244 2.1585535 2.2339743 :EIG00191: 2.2435731 2.2467772 2.2661374 2.2721198 2.2885596 :EIG00196: 2.2994284 2.3045947 2.3227730 2.3256192 2.3996203 :EIG00201: 2.4074045 2.4171698 2.4360346 2.4638425 2.4795310 :EIG00206: 2.4927274 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.547283 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.4269 0.0329 1.9978 1.9983 1.9980 0.5271 0.4311 0.4800 0.3733 0.6153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9959 -3.9773 5.8423 -2.0809 0.0500 -0.5922 0.0050 -0.5840 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0906 0.3419 0.1518 0.3654 2.3768 0.6636 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.42312 -1.70661 0.31037 -1.73349 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.729450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9320 5.2424 0.3804 0.1657 1.7508 1.7463 1.7453 0.0660 0.0832 0.0708 0.0781 0.0823 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: 1.8846 -1.6216 4.9469 -0.4342 0.0157 -0.6044 0.0053 -0.5982 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: 0.0473 0.4530 0.2955 0.4568 0.3647 0.4349 0.1604 0.4478 QXX QXY QYY QZZ UP TO R :VZZ002: -4.96801 9.20807 1.96474 3.00327 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.644358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6856 3.9364 0.0171 0.0040 1.3376 1.3138 1.2850 0.0045 0.0026 0.0014 0.0048 0.0039 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: 1.6701 -0.6264 0.0418 -0.7090 0.0053 -1.2457 0.0014 -1.6336 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: 0.0155 0.3933 3.8946 0.4067 0.0118 0.6149 0.0026 0.5950 QXX QXY QYY QZZ UP TO R :VZZ003: -2.39056 -0.28841 -0.53132 2.92188 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.639108 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6848 3.9324 0.0168 0.0039 1.3079 1.3233 1.3012 0.0038 0.0027 0.0035 0.0036 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6692 -0.6223 0.0379 -0.7260 0.0049 -1.2849 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3867 3.8946 0.4103 0.0118 0.6182 0.0026 0.6006 QXX QXY QYY QZZ UP TO R :VZZ004: 0.40066 -0.67146 -1.36943 0.96877 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 168.116174 :SUM : SUM OF EIGENVALUES = -84.786496255 :XSUM : SUM OF EIGENVALUES = -117.645045741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1384220659 Phidc= 30.4021796888 Eimp-TrlogGimp= -5.28767863248 Tr(Sigma*G)/2-Phidc= -19.2637576229 = 16.7683378452 sum_i Sigma_oo(i)*n(i)/2= 17.2551647538 *n/2= 17.3991133192 :EORB -5.66344077816 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.064295371 Ry :2S 001: 2S -43.142301809 Ry :2PP001: 2P* -36.176913419 Ry :2P 001: 2P -35.655262403 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 3.736892113 2.106232425 3.086769774 0.000000000 :1S 002: 1S -2844.590305148 Ry :2S 002: 2S -451.575732814 Ry :2PP002: 2P* -425.789873978 Ry :2P 002: 2P -395.424585495 Ry :3S 002: 3S -95.580916889 Ry :3PP002: 3P* -84.714939859 Ry :3P 002: 3P -78.796459485 Ry :3DD002: 3D* -59.774653105 Ry :3D 002: 3D -58.508496781 Ry :4S 002: 4S -18.286253078 Ry :4PP002: 4P* -14.289382092 Ry :4P 002: 4P -13.031545315 Ry :4DD002: 4D* -6.482970780 Ry :4D 002: 4D -6.264826585 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.249903343 31.075683798 -16.639037297 0.000000000 :1S 003: 1S -36.458996086 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.816499181 -15.544600072 -28.033102490 -25.268501712 :1S 004: 1S -36.456963080 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846561 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.137992 0.000000 9866.104464 9983.242456 :RTO002: 2 491.469936 0.000000 537553.377883 538044.847819 :RTO003: 3 14.970933 0.000000 304.062128 319.033061 :RTO004: 4 14.965642 0.000000 304.064236 319.029878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.3194779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5472831 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7279153 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6443579 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6391082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.11057 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2249679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5450819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7310895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6427701 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6374083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0074154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022257 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012651 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0014789 :DIS : CHARGE DISTANCE ( 0.0074154 for atom 1 spin 1) 0.0027728 :BIG check (qbig,qrms,qtot) 0.247D-02 0.257D-02 0.277D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48433 DISTAN 1.014E-01 % :CHARG: CLM CHARGE /ATOM 91.50270 DISTAN 1.088E-02 % Step History 1 3.5000E-02 9.4304E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.6817E-01 1.0000E+00 1.0000E+00 3 9.6621E-02 6.0848E-01 8.6869E-01 1.0000E+00 4 1.2763E-01 5.0127E-01 7.2182E-01 1.0000E+00 5 1.8810E-01 3.5290E-01 4.3379E-01 1.0000E+00 6 1.6483E-01 1.0000E+00 9.1004E-01 1.0000E+00 :INFO : Number of Memory Steps 6 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.652904E+00 0.000000E+00 7.619020E-01 4.016758E+00 7.655689E+00 0.000000E+00 2 6.218196E-01 0.000000E+00 7.850380E-01 1.404484E+00 2.030944E+00 0.000000E+00 3 1.270904E-01 0.000000E+00 8.327724E-01 5.012254E-01 6.253094E-01 0.000000E+00 4 2.116971E-02 0.000000E+00 8.326529E-01 7.752972E-02 1.110381E-01 0.000000E+00 5 -7.831804E-16 0.000000E+00 6.354370E-01 2.659462E-09 2.826533E-09 0.000000E+00 6 6.196526E-07 0.000000E+00 5.751821E-01 2.810485E-06 3.439647E-06 0.000000E+00 :INFO : / 0.125D+01 0.110D+01 :INFO : Ratio Explained 1.546E-05 Expected diagonalization 2.5000E-04 2.5000E-04 :INFO : Singular value 7.657E+00 Weight 1.000E+00 Projections -5.201E-02 3.421E-03 :INFO : Singular value 2.031E+00 Weight 1.000E+00 Projections -3.775E-02 -3.657E-02 :INFO : Singular value 6.255E-01 Weight 1.000E+00 Projections 6.697E-03 -4.759E-02 :INFO : Singular value 1.110E-01 Weight 1.000E+00 Projections 1.085E-01 -1.524E-01 :INFO : Singular value 3.440E-06 Weight 1.893E-04 Projections -4.243E-03 9.352E-04 :INFO : Singular value 2.826E-09 Weight 1.278E-10 Projections -1.043E-01 -1.963E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 27.48 1.000E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 26.78 9.177E-01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.243D+00 0.200D+00 0.615D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 11.05 RED 0.716 PRED 0.910 NEXT 0.244 COND 1.28E+00 :INFOA : Angle MSEC to MSR1 Full 0.22 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.815E-02 |PRATT|= 5.024E-02 ANGLE= 12.0 DEGREES :DIRQ : |MSR1|= 3.207E-02 |PRATT|= 3.982E-02 ANGLE= 13.1 DEGREES :DIR : |MSR1|= 4.984E-02 |PRATT|= 6.410E-02 ANGLE= 12.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2180079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5465813 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7295083 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6433573 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.58632332 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 9.481 -0.308 -9.476 0.000 partial forces :FOR003: 3.ATOM 30.695 -30.311 4.838 0.000 partial forces :FOR004: 4.ATOM 29.789 14.107 20.533 16.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -9.476 0.000 -0.308 partial forces :FCA003: 3.ATOM 4.838 0.000 -30.311 partial forces :FCA004: 4.ATOM 14.107 20.533 16.333 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -9.476429713 0.000000000 -0.308368820 partial forces :FGL003: 3.ATOM 4.838443997 0.000000000 -30.310767711 partial forces :FGL004: 4.ATOM 14.107068663 20.533137752 16.332577327 partial forces ------- LaVO3.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24599E+00 :EFG001: EFG = 2.85494 *10**21 V / m**2 V20 TOT/SRF= -1.58692 -0.03390 V22 TOT/SRF= 0.59446 0.00850 V22M TOT/SRF= -1.84386 -0.05767 V21 TOT/SRF= -0.61080 -0.00954 V21M TOT/SRF= -0.70381 -0.00767 1.51067 -1.84386 -0.61080 2.85494 0.00000 0.00000 -1.84386 0.32175 -0.70381 0.00000 -0.41410 0.00000 -0.61080 -0.70381 -1.83242 0.00000 0.00000 -2.44084 MAIN DIRECTIONS OF THE EFG 1.0000 0.7043 0.3971 -0.7218 1.0000 0.5198 -0.0219 -0.7995 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.70991 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28496E+00 :EFG002: EFG = -11.35654 *10**21 V / m**2 V20 TOT/SRF= 2.59933 0.00705 V22 TOT/SRF= -3.46643 -0.01290 V22M TOT/SRF= 9.22611 0.02733 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.96715 9.22611 0.00000 -11.35654 0.00000 0.00000 9.22611 1.96570 0.00000 0.00000 8.35509 0.00000 0.00000 0.00000 3.00145 0.00000 0.00000 3.00145 MAIN DIRECTIONS OF THE EFG 1.0000 0.6925 0.0000 -0.6925 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47141 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71322E+00 :EFG003: EFG = 3.71495 *10**21 V / m**2 V20 TOT/SRF= 3.21724 0.61964 V22 TOT/SRF= -0.81695 0.09251 V22M TOT/SRF= -0.37157 -0.07440 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.67443 -0.37157 0.00000 -2.75496 0.00000 0.00000 -0.37157 -1.04052 0.00000 0.00000 -0.95999 0.00000 0.00000 0.00000 3.71495 0.00000 0.00000 3.71495 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2167 0.0000 0.2167 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48317 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72015E+00 :EFG004: EFG = 3.56633 *10**21 V / m**2 V20 TOT/SRF= 1.01728 0.16463 V22 TOT/SRF= 1.19312 0.27343 V22M TOT/SRF= -0.59635 0.06286 V21 TOT/SRF= -2.64719 -0.52681 V21M TOT/SRF= -0.89239 0.01333 0.60579 -0.59635 -2.64719 3.56633 0.00000 0.00000 -0.59635 -1.78044 -0.89239 0.00000 -2.82189 0.00000 -2.64719 -0.89239 1.17465 0.00000 0.00000 -0.74444 MAIN DIRECTIONS OF THE EFG -0.8803 0.7092 -0.7940 -0.0687 1.0000 1.0000 1.0000 0.6931 -0.6303 :ANG004: ANGLE WITH OLD X-AXIS = 129.6 :ETA004: ASYMM. ETA = 0.58252 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.969711348 -2.329592579 12.758777797 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 53.546569145 -49.840505148 19.574450537 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 58.273339138 25.289204325 39.164113771 34.962986020 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463377E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463377E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6165978E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6165978E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5304162E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5304162E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5297603E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5297603E-03 :DEN : DENSITY INTEGRAL = -30184.73181495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92517 -0.92517 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28684 -0.28684 :VZERO:v0,v0c,v0x -1.82268 -0.92517 -0.89751 v5,v5c,v5x -1.82268 -0.92517 -0.89751 :VZERY:v0,v0c,v0x -1.21635 -0.28684 -0.92952 v5,v5c,v5x -1.21635 -0.28684 -0.92952 :VZERX:v0,v0c,v0x -1.87303 -0.96212 -0.91091 v5,v5c,v5x -1.87303 -0.96212 -0.91091 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0643 E(BOTTOM)= -4.313 E(TOP)= -3.816 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1560 E(BOTTOM)= -2.543 E(TOP)= -1.769 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6695 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 191 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3569 E(BOTTOM)= -1.179 E(TOP)= 0.465 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5849 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0145674 -4.0143708 -4.0141939 -4.0140110 -2.1086093 :EIG00006: -2.1076700 -2.1075451 -2.1063958 -2.0923170 -2.0920923 :EIG00011: -2.0910993 -2.0909891 -2.0864044 -2.0859229 -2.0847446 :EIG00016: -2.0844243 -1.6382344 -1.6335786 -1.6294932 -1.6262089 :EIG00021: -0.7243693 -0.6839499 -0.6796513 -0.6668944 -0.6590871 :EIG00026: -0.6555321 -0.6324107 -0.6321394 -0.6279046 -0.6243495 :EIG00031: -0.6125564 -0.6100550 -0.4478514 -0.4433437 -0.4392652 :EIG00036: -0.4360514 -0.4236254 -0.4171938 -0.4144380 -0.4116156 :EIG00041: -0.4094688 -0.3835697 -0.3633681 -0.3607066 0.2391047 :EIG00046: 0.2591514 0.2693094 0.2758305 0.3167316 0.3201644 :EIG00051: 0.3234747 0.3476092 0.3485096 0.3502626 0.3604145 :EIG00056: 0.3676267 0.3752214 0.3760462 0.3823840 0.3830782 :EIG00061: 0.3873252 0.3936456 0.4047925 0.4249874 0.4309953 :EIG00066: 0.4484290 0.4569150 0.4696083 0.4763146 0.4786043 :EIG00071: 0.4962748 0.5069435 0.5123709 0.5145729 0.5180187 :EIG00076: 0.5250949 0.5390045 0.5484109 0.5508693 0.5565665 :EIG00081: 0.7200356 0.7340873 0.7357989 0.7492601 0.8088204 :EIG00086: 0.8093757 0.8238959 0.8351817 0.8427114 0.8462686 :EIG00091: 0.8533740 0.8563713 0.9031317 0.9095647 0.9112850 :EIG00096: 0.9142604 0.9160373 0.9191294 0.9211540 0.9241476 :EIG00101: 0.9287338 0.9308931 0.9323883 0.9331055 0.9336883 :EIG00106: 0.9366707 0.9380731 0.9383434 0.9387952 0.9397006 :EIG00111: 0.9437437 0.9440636 0.9450044 0.9475146 0.9480793 :EIG00116: 0.9490135 0.9506483 0.9518919 0.9538691 0.9545428 :EIG00121: 0.9553474 0.9583384 0.9586860 0.9612676 0.9696291 :EIG00126: 0.9921830 1.0108656 1.0116813 1.0140194 1.0190375 :EIG00131: 1.0459555 1.0769800 1.0813522 1.0965990 1.0992505 :EIG00136: 1.1022930 1.1056430 1.1134336 1.1172769 1.1357181 :EIG00141: 1.1374314 1.1597902 1.1917866 1.1964491 1.2107148 :EIG00146: 1.2231437 1.2260126 1.2332929 1.2414184 1.3762402 :EIG00151: 1.4515792 1.4600611 1.5214997 1.5509827 1.5887806 :EIG00156: 1.6537037 1.6818367 1.6851267 1.6911794 1.7083466 :EIG00161: 1.7188237 1.7302022 1.7471511 1.7597182 1.7711614 :EIG00166: 1.7715118 1.7876344 1.8116325 1.8126669 1.8298153 :EIG00171: 1.8364128 1.8746418 1.8893066 1.9072482 1.9119713 :EIG00176: 1.9460625 1.9612192 1.9656969 1.9959469 2.0036668 :EIG00181: 2.0497364 2.0661556 2.0737721 2.1077600 2.1119721 :EIG00186: 2.1377396 2.1443940 2.1506181 2.1584011 2.2337324 :EIG00191: 2.2433523 2.2466933 2.2659768 2.2719477 2.2883285 :EIG00196: 2.2993590 2.3044309 2.3227106 2.3253996 2.3995246 :EIG00201: 2.4072920 2.4170162 2.4359107 2.4635097 2.4796486 :EIG00206: 2.4925689 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.547181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.4268 0.0329 1.9978 1.9983 1.9980 0.5276 0.4306 0.4794 0.3734 0.6158 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9775 5.8424 -2.0810 0.0500 -0.5919 0.0050 -0.5837 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0906 0.3422 0.1517 0.3652 2.3768 0.6638 0.0279 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.48327 -1.77888 0.31143 -1.79471 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.731995 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2429 0.3813 0.1667 1.7510 1.7465 1.7455 0.0662 0.0834 0.0710 0.0783 0.0824 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: 1.8847 -1.6228 4.9480 -0.4352 0.0158 -0.6043 0.0053 -0.5981 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: 0.0473 0.4531 0.2949 0.4567 0.3656 0.4350 0.1614 0.4482 QXX QXY QYY QZZ UP TO R :VZZ002: -4.96349 9.21997 1.97381 2.98969 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.643507 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9356 0.0171 0.0040 1.3372 1.3135 1.2849 0.0045 0.0026 0.0014 0.0048 0.0039 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: 1.6701 -0.6261 0.0417 -0.7106 0.0053 -1.2465 0.0014 -1.6338 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: 0.0154 0.3931 3.8939 0.4067 0.0118 0.6149 0.0026 0.5952 QXX QXY QYY QZZ UP TO R :VZZ003: -2.38337 -0.28762 -0.52255 2.90592 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.638062 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6847 3.9315 0.0168 0.0039 1.3076 1.3229 1.3010 0.0038 0.0027 0.0035 0.0036 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7277 0.0049 -1.2856 0.0013 -1.6782 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3871 3.8937 0.4105 0.0118 0.6182 0.0026 0.6008 QXX QXY QYY QZZ UP TO R :VZZ004: 0.39749 -0.67260 -1.36107 0.96358 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 168.114605 :SUM : SUM OF EIGENVALUES = -84.808557479 :XSUM : SUM OF EIGENVALUES = -117.654629654 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1384220659 Phidc= 30.4021796888 Eimp-TrlogGimp= -5.28767863248 Tr(Sigma*G)/2-Phidc= -19.2637576229 = 16.7683378452 sum_i Sigma_oo(i)*n(i)/2= 17.2551647538 *n/2= 17.3991133192 :EORB -5.66344077816 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.068640568 Ry :2S 001: 2S -43.144989516 Ry :2PP001: 2P* -36.179826565 Ry :2P 001: 2P -35.658158400 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 16.692443428 1.555134525 -16.619844289 0.000000000 :1S 002: 1S -2844.592796831 Ry :2S 002: 2S -451.578085580 Ry :2PP002: 2P* -425.792256226 Ry :2P 002: 2P -395.426957354 Ry :3S 002: 3S -95.583034353 Ry :3PP002: 3P* -84.717068946 Ry :3P 002: 3P -78.798576643 Ry :3DD002: 3D* -59.776800865 Ry :3D 002: 3D -58.510640327 Ry :4S 002: 4S -18.288095894 Ry :4PP002: 4P* -14.291210366 Ry :4P 002: 4P -13.033354412 Ry :4DD002: 4D* -6.484736110 Ry :4D 002: 4D -6.266584901 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 33.332516356 28.671300024 -17.000388275 0.000000000 :1S 003: 1S -36.459181629 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 38.436512313 -14.388841024 -26.145911701 -24.222263192 :1S 004: 1S -36.456918831 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846646 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.154473 0.000000 9866.132431 9983.286904 :RTO002: 2 491.558058 0.000000 537553.452488 538045.010547 :RTO003: 3 14.970825 0.000000 304.062676 319.033502 :RTO004: 4 14.964942 0.000000 304.064466 319.029408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.3199698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5471813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7304616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6435071 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.10906 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2180079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5465813 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7295083 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6433573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015830 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006397 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005026 :DIS : CHARGE DISTANCE ( 0.0015830 for atom 1 spin 1) 0.0008863 :BIG check (qbig,qrms,qtot) 0.528D-03 0.698D-03 0.886D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48358 DISTAN 2.167E-02 % :CHARG: CLM CHARGE /ATOM 91.50229 DISTAN 1.370E-03 % Step History 1 3.5000E-02 9.4304E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.6817E-01 1.0000E+00 1.0000E+00 3 9.6621E-02 6.0848E-01 8.6869E-01 1.0000E+00 4 1.2763E-01 5.0127E-01 7.2182E-01 1.0000E+00 5 1.8810E-01 3.5290E-01 4.3379E-01 1.0000E+00 6 1.6483E-01 7.1637E-01 9.1004E-01 1.0000E+00 7 2.0000E-01 1.0000E+00 2.4407E-01 1.0000E+00 :INFO : Number of Memory Steps 7 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.891463E+00 0.000000E+00 7.760672E-01 4.036965E+00 7.901650E+00 0.000000E+00 2 1.488502E+00 0.000000E+00 8.001194E-01 2.114220E+00 3.624857E+00 0.000000E+00 3 1.863260E-01 0.000000E+00 8.506148E-01 6.591327E-01 8.495185E-01 0.000000E+00 4 2.828727E-02 0.000000E+00 8.649431E-01 1.895172E-01 2.183849E-01 0.000000E+00 5 9.449212E-05 0.000000E+00 7.343396E-01 1.628868E-04 2.596870E-04 0.000000E+00 6 -2.767142E-16 0.000000E+00 7.811453E-01 1.801483E-09 1.824309E-09 0.000000E+00 7 3.838232E-07 0.000000E+00 7.874433E-01 2.099437E-06 2.481773E-06 0.000000E+00 :INFO : / 0.118D+01 0.104D+01 :INFO : Ratio Explained 7.231E-05 Expected diagonalization 2.5000E-04 2.5000E-04 :INFO : Singular value 7.904E+00 Weight 1.000E+00 Projections 4.101E-02 2.586E-04 :INFO : Singular value 3.624E+00 Weight 1.000E+00 Projections 3.714E-02 -1.711E-03 :INFO : Singular value 8.499E-01 Weight 1.000E+00 Projections 1.855E-02 -1.474E-03 :INFO : Singular value 2.182E-01 Weight 1.000E+00 Projections -1.328E-01 9.611E-03 :INFO : Singular value 2.597E-04 Weight 5.190E-01 Projections 1.784E-02 3.919E-01 :INFO : Singular value 2.482E-06 Weight 9.854E-05 Projections 2.684E-01 1.517E-05 :INFO : Singular value 1.824E-09 Weight 5.324E-11 Projections -2.456E-01 -1.300E-09 :INFOA : Angle/Mag Pratt to MSEC Cauchy 56.06 3.227E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 47.31 3.008E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.313D+00 0.200D+00 0.308D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 10.10 RED 0.181 PRED 0.244 NEXT 0.486 COND 1.13E+00 :INFOA : Angle MSEC to MSR1 Full 3.28 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.197E-03 |PRATT|= 9.814E-03 ANGLE= 13.4 DEGREES :DIRQ : |MSR1|= 2.365E-03 |PRATT|= 5.015E-03 ANGLE= 21.8 DEGREES :DIR : |MSR1|= 4.817E-03 |PRATT|= 1.102E-02 ANGLE= 15.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2154205 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7298815 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434149 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.58675231 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.938 -0.774 -3.861 0.000 partial forces :FOR003: 3.ATOM 21.325 -21.169 2.574 0.000 partial forces :FOR004: 4.ATOM 20.091 10.900 13.018 10.741 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -3.861 0.000 -0.774 partial forces :FCA003: 3.ATOM 2.574 0.000 -21.169 partial forces :FCA004: 4.ATOM 10.900 13.018 10.741 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -3.861066492 0.000000000 -0.774458054 partial forces :FGL003: 3.ATOM 2.574062262 0.000000000 -21.169205124 partial forces :FGL004: 4.ATOM 10.900363301 13.018202070 10.740722828 partial forces ------- LaVO3.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24598E+00 :EFG001: EFG = 2.82568 *10**21 V / m**2 V20 TOT/SRF= -1.57281 -0.03377 V22 TOT/SRF= 0.58841 0.00851 V22M TOT/SRF= -1.82379 -0.05766 V21 TOT/SRF= -0.60183 -0.00949 V21M TOT/SRF= -0.70020 -0.00770 1.49647 -1.82379 -0.60183 2.82568 0.00000 0.00000 -1.82379 0.31966 -0.70020 0.00000 -0.40769 0.00000 -0.60183 -0.70020 -1.81613 0.00000 0.00000 -2.41799 MAIN DIRECTIONS OF THE EFG 1.0000 0.7054 0.3957 -0.7220 1.0000 0.5194 -0.0207 -0.7986 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.71144 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28496E+00 :EFG002: EFG = -11.35973 *10**21 V / m**2 V20 TOT/SRF= 2.59649 0.00707 V22 TOT/SRF= -3.47047 -0.01295 V22M TOT/SRF= 9.22975 0.02733 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.96955 9.22975 0.00000 -11.35973 0.00000 0.00000 9.22975 1.97138 0.00000 0.00000 8.36156 0.00000 0.00000 0.00000 2.99817 0.00000 0.00000 2.99817 MAIN DIRECTIONS OF THE EFG 1.0000 0.6923 0.0000 -0.6923 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47214 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71317E+00 :EFG003: EFG = 3.70794 *10**21 V / m**2 V20 TOT/SRF= 3.21117 0.61943 V22 TOT/SRF= -0.81686 0.09242 V22M TOT/SRF= -0.37105 -0.07445 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.67083 -0.37105 0.00000 -2.75116 0.00000 0.00000 -0.37105 -1.03711 0.00000 0.00000 -0.95678 0.00000 0.00000 0.00000 3.70794 0.00000 0.00000 3.70794 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2165 0.0000 0.2165 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48393 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72009E+00 :EFG004: EFG = 3.55875 *10**21 V / m**2 V20 TOT/SRF= 1.01698 0.16459 V22 TOT/SRF= 1.18907 0.27337 V22M TOT/SRF= -0.59577 0.06282 V21 TOT/SRF= -2.64133 -0.52664 V21M TOT/SRF= -0.89292 0.01319 0.60192 -0.59577 -2.64133 3.55875 0.00000 0.00000 -0.59577 -1.77622 -0.89292 0.00000 -2.81787 0.00000 -2.64133 -0.89292 1.17431 0.00000 0.00000 -0.74088 MAIN DIRECTIONS OF THE EFG -0.8794 0.7096 -0.7945 -0.0692 1.0000 1.0000 1.0000 0.6931 -0.6294 :ANG004: ANGLE WITH OLD X-AXIS = 129.5 :ETA004: ASYMM. ETA = 0.58363 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 4.845948303 -0.026518901 -4.845875741 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 54.453282138 -50.122543289 21.281226232 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 59.245501599 25.459717038 40.004348862 35.517380818 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463621E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463621E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6164122E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6164122E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5299278E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5299278E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5292605E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5292605E-03 :DEN : DENSITY INTEGRAL = -30184.86855106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92511 -0.92511 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28687 -0.28687 :VZERO:v0,v0c,v0x -1.82260 -0.92511 -0.89749 v5,v5c,v5x -1.82260 -0.92511 -0.89749 :VZERY:v0,v0c,v0x -1.21638 -0.28687 -0.92950 v5,v5c,v5x -1.21638 -0.28687 -0.92950 :VZERX:v0,v0c,v0x -1.87293 -0.96204 -0.91089 v5,v5c,v5x -1.87293 -0.96204 -0.91089 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0643 E(BOTTOM)= -4.312 E(TOP)= -3.816 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1559 E(BOTTOM)= -2.543 E(TOP)= -1.768 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6693 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 191 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3568 E(BOTTOM)= -1.178 E(TOP)= 0.465 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 101 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5849 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 201 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0144736 -4.0142770 -4.0141001 -4.0139172 -2.1084685 :EIG00006: -2.1075287 -2.1074047 -2.1062542 -2.0922436 -2.0920194 :EIG00011: -2.0910293 -2.0909162 -2.0863614 -2.0858778 -2.0847028 :EIG00016: -2.0843819 -1.6380408 -1.6333829 -1.6292958 -1.6260104 :EIG00021: -0.7243654 -0.6839434 -0.6796415 -0.6668832 -0.6590722 :EIG00026: -0.6555160 -0.6324118 -0.6321398 -0.6278910 -0.6243546 :EIG00031: -0.6125515 -0.6100735 -0.4477408 -0.4432189 -0.4391345 :EIG00036: -0.4359187 -0.4234821 -0.4170534 -0.4143112 -0.4114684 :EIG00041: -0.4093376 -0.3834608 -0.3632505 -0.3605895 0.2391065 :EIG00046: 0.2591517 0.2692908 0.2758504 0.3167563 0.3201725 :EIG00051: 0.3234814 0.3475998 0.3484971 0.3502524 0.3604108 :EIG00056: 0.3676381 0.3752350 0.3760561 0.3823860 0.3830851 :EIG00061: 0.3873224 0.3936431 0.4047893 0.4249974 0.4310202 :EIG00066: 0.4484284 0.4569093 0.4695962 0.4763241 0.4785949 :EIG00071: 0.4962723 0.5069363 0.5123752 0.5145647 0.5180116 :EIG00076: 0.5250810 0.5390019 0.5484106 0.5508690 0.5565627 :EIG00081: 0.7201069 0.7341246 0.7358445 0.7493043 0.8089025 :EIG00086: 0.8094260 0.8239736 0.8352262 0.8427682 0.8463228 :EIG00091: 0.8534841 0.8564389 0.9032508 0.9097124 0.9113440 :EIG00096: 0.9143879 0.9161957 0.9194338 0.9214470 0.9244303 :EIG00101: 0.9290366 0.9311825 0.9326965 0.9333841 0.9339420 :EIG00106: 0.9369950 0.9383710 0.9386564 0.9391147 0.9400227 :EIG00111: 0.9440332 0.9443855 0.9453155 0.9478394 0.9483889 :EIG00116: 0.9493319 0.9509427 0.9522363 0.9541863 0.9548817 :EIG00121: 0.9556736 0.9586456 0.9590026 0.9615963 0.9698564 :EIG00126: 0.9923658 1.0109509 1.0117839 1.0141373 1.0191031 :EIG00131: 1.0460263 1.0770536 1.0813996 1.0966636 1.0993164 :EIG00136: 1.1023593 1.1057009 1.1135018 1.1173458 1.1357875 :EIG00141: 1.1374945 1.1598677 1.1918695 1.1965343 1.2107850 :EIG00146: 1.2232155 1.2260897 1.2333699 1.2415042 1.3762633 :EIG00151: 1.4516052 1.4601137 1.5215419 1.5509986 1.5888061 :EIG00156: 1.6537123 1.6818658 1.6851505 1.6912099 1.7083814 :EIG00161: 1.7188380 1.7302322 1.7471816 1.7597466 1.7711955 :EIG00166: 1.7715387 1.7876538 1.8116646 1.8127009 1.8298309 :EIG00171: 1.8364378 1.8746759 1.8893596 1.9072994 1.9119972 :EIG00176: 1.9460707 1.9612345 1.9657085 1.9959302 2.0036562 :EIG00181: 2.0497560 2.0661808 2.0738050 2.1077856 2.1120025 :EIG00186: 2.1377783 2.1444239 2.1506444 2.1584263 2.2337665 :EIG00191: 2.2434060 2.2467408 2.2660032 2.2719727 2.2883598 :EIG00196: 2.2993714 2.3044569 2.3227150 2.3254196 2.3995399 :EIG00201: 2.4073061 2.4170398 2.4359273 2.4635372 2.4796413 :EIG00206: 2.4925922 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.546770 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.4264 0.0329 1.9978 1.9983 1.9980 0.5275 0.4305 0.4793 0.3733 0.6157 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9774 5.8424 -2.0809 0.0500 -0.5919 0.0050 -0.5837 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0906 0.3423 0.1517 0.3652 2.3764 0.6638 0.0279 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.48774 -1.78449 0.31119 -1.79892 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.731500 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9320 5.2427 0.3812 0.1665 1.7509 1.7464 1.7454 0.0662 0.0834 0.0710 0.0783 0.0824 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: 1.8847 -1.6226 4.9477 -0.4350 0.0158 -0.6043 0.0053 -0.5981 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: 0.0473 0.4531 0.2950 0.4568 0.3655 0.4350 0.1612 0.4481 QXX QXY QYY QZZ UP TO R :VZZ002: -4.96310 9.21702 1.96923 2.99387 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.643509 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9356 0.0171 0.0040 1.3372 1.3135 1.2849 0.0045 0.0026 0.0014 0.0048 0.0039 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: 1.6701 -0.6261 0.0417 -0.7104 0.0053 -1.2463 0.0014 -1.6336 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: 0.0155 0.3931 3.8939 0.4067 0.0118 0.6149 0.0026 0.5952 QXX QXY QYY QZZ UP TO R :VZZ003: -2.38408 -0.28785 -0.52261 2.90669 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.638178 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6847 3.9316 0.0168 0.0039 1.3076 1.3230 1.3010 0.0038 0.0027 0.0035 0.0036 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6221 0.0378 -0.7274 0.0049 -1.2855 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3871 3.8938 0.4105 0.0118 0.6182 0.0026 0.6008 QXX QXY QYY QZZ UP TO R :VZZ004: 0.39803 -0.67268 -1.36188 0.96384 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 168.112888 :SUM : SUM OF EIGENVALUES = -84.801987390 :XSUM : SUM OF EIGENVALUES = -117.646198927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1384220659 Phidc= 30.4021796888 Eimp-TrlogGimp= -5.28767863248 Tr(Sigma*G)/2-Phidc= -19.2637576229 = 16.7683378452 sum_i Sigma_oo(i)*n(i)/2= 17.2551647538 *n/2= 17.3991133192 :EORB -5.66344077816 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.068201432 Ry :2S 001: 2S -43.144749059 Ry :2PP001: 2P* -36.179562935 Ry :2P 001: 2P -35.657896493 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1.042135166 -0.420917293 -0.953349012 0.000000000 :1S 002: 1S -2844.592016477 Ry :2S 002: 2S -451.577337412 Ry :2PP002: 2P* -425.791501344 Ry :2P 002: 2P -395.426204879 Ry :3S 002: 3S -95.582356769 Ry :3PP002: 3P* -84.716387461 Ry :3P 002: 3P -78.797900016 Ry :3DD002: 3D* -59.776112842 Ry :3D 002: 3D -58.509953832 Ry :4S 002: 4S -18.287583245 Ry :4PP002: 4P* -14.290706635 Ry :4P 002: 4P -13.032862498 Ry :4DD002: 4D* -6.484269436 Ry :4D 002: 4D -6.266122231 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 33.732913721 28.873285573 -17.442558538 0.000000000 :1S 003: 1S -36.458994640 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 38.810241524 -14.455672744 -26.440360985 -24.457630378 :1S 004: 1S -36.456819713 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846607 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.153456 0.000000 9866.129379 9983.282836 :RTO002: 2 491.522654 0.000000 537553.419044 538044.941698 :RTO003: 3 14.970563 0.000000 304.062322 319.032885 :RTO004: 4 14.964865 0.000000 304.064174 319.029039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.3206716 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299665 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6435089 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6381785 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.10708 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2154205 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7298815 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434149 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007906 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002033 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003061 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003594 :DIS : CHARGE DISTANCE ( 0.0007906 for atom 1 spin 1) 0.0004038 :BIG check (qbig,qrms,qtot) 0.264D-03 0.319D-03 0.404D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48344 DISTAN 7.292E-03 % :CHARG: CLM CHARGE /ATOM 91.50239 DISTAN 5.159E-04 % Step History 1 3.5000E-02 9.4304E-01 1.0000E+00 2.5000E+00 2 8.7500E-02 8.6817E-01 1.0000E+00 1.0000E+00 3 9.6621E-02 6.0848E-01 8.6869E-01 1.0000E+00 4 1.2763E-01 5.0127E-01 7.2182E-01 1.0000E+00 5 1.8810E-01 3.5290E-01 4.3379E-01 1.0000E+00 6 1.6483E-01 7.1637E-01 9.1004E-01 1.0000E+00 7 2.0000E-01 1.8131E-01 2.4407E-01 1.0000E+00 8 2.0000E-01 1.0000E+00 4.8631E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 0 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.916760E+00 0.000000E+00 7.780367E-01 4.043468E+00 7.933003E+00 0.000000E+00 2 1.654601E+00 0.000000E+00 8.018249E-01 2.323436E+00 3.996651E+00 0.000000E+00 3 4.079678E-01 0.000000E+00 8.517688E-01 8.933836E-01 1.293177E+00 0.000000E+00 4 1.808958E-01 0.000000E+00 8.634915E-01 6.192830E-01 8.083786E-01 0.000000E+00 5 2.223608E-02 0.000000E+00 7.450727E-01 1.204247E-01 1.512464E-01 0.000000E+00 6 -5.402912E-16 0.000000E+00 7.861487E-01 3.100656E-06 1.761065E-09 0.000000E+00 7 3.878267E-07 0.000000E+00 8.042740E-01 1.763778E-09 2.029264E-06 0.000000E+00 8 9.770565E-07 0.000000E+00 5.518443E-01 1.486865E-06 3.934421E-06 0.000000E+00 :INFO : / 0.121D+01 0.103D+01 :INFO : Ratio Explained 2.466E-06 Expected diagonalization 9.9727E-01 2.5000E-04 :INFO : Singular value 7.938E+00 Weight 1.000E+00 Projections -1.491E-03 5.337E-05 :INFO : Singular value 3.996E+00 Weight 1.000E+00 Projections -9.939E-04 -5.949E-04 :INFO : Singular value 1.294E+00 Weight 1.000E+00 Projections 5.481E-04 2.671E-03 :INFO : Singular value 8.079E-01 Weight 1.000E+00 Projections 3.177E-03 8.507E-04 :INFO : Singular value 1.512E-01 Weight 1.000E+00 Projections -2.053E-03 5.206E-03 :INFO : Singular value 3.938E-06 Weight 2.481E-04 Projections 1.476E-03 1.568E-04 :INFO : Singular value 2.027E-06 Weight 6.577E-05 Projections -4.574E-04 -8.152E-05 :INFO : Singular value 1.761E-09 Weight 4.962E-11 Projections -3.891E-03 -7.417E-10 :INFOA : Angle/Mag Pratt to MSEC Cauchy 48.49 2.852E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 47.74 2.611E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.323D+00 0.200D+00 0.255D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 9.49 RED 0.346 PRED 0.486 NEXT 0.587 COND 9.92E-01 :INFOA : Angle MSEC to MSR1 Full 0.87 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.859E-03 |PRATT|= 3.104E-03 ANGLE= 13.7 DEGREES :DIRQ : |MSR1|= 1.041E-03 |PRATT|= 1.888E-03 ANGLE= 26.2 DEGREES :DIR : |MSR1|= 2.130E-03 |PRATT|= 3.633E-03 ANGLE= 17.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2142211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5468197 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7300004 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434588 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380830 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.58803804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.816 -0.447 -5.799 0.000 partial forces :FOR003: 3.ATOM 21.593 -21.249 3.839 0.000 partial forces :FOR004: 4.ATOM 20.673 11.004 13.564 11.060 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.799 0.000 -0.447 partial forces :FCA003: 3.ATOM 3.839 0.000 -21.249 partial forces :FCA004: 4.ATOM 11.004 13.564 11.060 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.799224753 0.000000000 -0.447436194 partial forces :FGL003: 3.ATOM 3.838667694 0.000000000 -21.249257716 partial forces :FGL004: 4.ATOM 11.004044294 13.563987877 11.059750440 partial forces ------- LaVO3.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24596E+00 :EFG001: EFG = 2.81637 *10**21 V / m**2 V20 TOT/SRF= -1.56826 -0.03377 V22 TOT/SRF= 0.58705 0.00854 V22M TOT/SRF= -1.81729 -0.05771 V21 TOT/SRF= -0.59783 -0.00949 V21M TOT/SRF= -0.69881 -0.00772 1.49249 -1.81729 -0.59783 2.81637 0.00000 0.00000 -1.81729 0.31839 -0.69881 0.00000 -0.40650 0.00000 -0.59783 -0.69881 -1.81087 0.00000 0.00000 -2.40987 MAIN DIRECTIONS OF THE EFG 1.0000 0.7057 0.3950 -0.7219 1.0000 0.5192 -0.0202 -0.7980 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.71133 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28496E+00 :EFG002: EFG = -11.36058 *10**21 V / m**2 V20 TOT/SRF= 2.59519 0.00709 V22 TOT/SRF= -3.47181 -0.01298 V22M TOT/SRF= 9.23095 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.97014 9.23095 0.00000 -11.36058 0.00000 0.00000 9.23095 1.97348 0.00000 0.00000 8.36392 0.00000 0.00000 0.00000 2.99666 0.00000 0.00000 2.99666 MAIN DIRECTIONS OF THE EFG 1.0000 0.6923 0.0000 -0.6923 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47245 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71316E+00 :EFG003: EFG = 3.70316 *10**21 V / m**2 V20 TOT/SRF= 3.20703 0.61935 V22 TOT/SRF= -0.81685 0.09238 V22M TOT/SRF= -0.37065 -0.07449 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66843 -0.37065 0.00000 -2.74859 0.00000 0.00000 -0.37065 -1.03473 0.00000 0.00000 -0.95457 0.00000 0.00000 0.00000 3.70316 0.00000 0.00000 3.70316 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2163 0.0000 0.2163 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48446 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72008E+00 :EFG004: EFG = 3.55383 *10**21 V / m**2 V20 TOT/SRF= 1.01657 0.16461 V22 TOT/SRF= 1.18662 0.27333 V22M TOT/SRF= -0.59542 0.06283 V21 TOT/SRF= -2.63754 -0.52657 V21M TOT/SRF= -0.89323 0.01311 0.59971 -0.59542 -2.63754 3.55383 0.00000 0.00000 -0.59542 -1.77354 -0.89323 0.00000 -2.81528 0.00000 -2.63754 -0.89323 1.17384 0.00000 0.00000 -0.73855 MAIN DIRECTIONS OF THE EFG -0.8788 0.7097 -0.7947 -0.0694 1.0000 1.0000 1.0000 0.6932 -0.6290 :ANG004: ANGLE WITH OLD X-AXIS = 129.5 :ETA004: ASYMM. ETA = 0.58436 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 12.618019864 0.595918894 -12.603940097 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 55.162009494 -50.522483538 22.143304824 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 59.889521867 25.598398132 40.529151641 35.900761967 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463786E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463786E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163256E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163256E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297115E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297115E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5290334E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5290334E-03 :DEN : DENSITY INTEGRAL = -30184.91578219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92511 -0.92511 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28689 -0.28689 :VZERO:v0,v0c,v0x -1.82258 -0.92511 -0.89747 v5,v5c,v5x -1.82258 -0.92511 -0.89747 :VZERY:v0,v0c,v0x -1.21638 -0.28689 -0.92949 v5,v5c,v5x -1.21638 -0.28689 -0.92949 :VZERX:v0,v0c,v0x -1.87289 -0.96201 -0.91088 v5,v5c,v5x -1.87289 -0.96201 -0.91088 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0642 E(BOTTOM)= -4.312 E(TOP)= -3.816 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1559 E(BOTTOM)= -2.543 E(TOP)= -1.768 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6692 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3567 E(BOTTOM)= -1.178 E(TOP)= 0.465 3 4 188 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 91 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 193 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5848 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 200 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0144423 -4.0142457 -4.0140687 -4.0138859 -2.1084287 :EIG00006: -2.1074889 -2.1073648 -2.1062142 -2.0922159 -2.0919920 :EIG00011: -2.0910027 -2.0908887 -2.0863442 -2.0858599 -2.0846858 :EIG00016: -2.0843647 -1.6379808 -1.6333224 -1.6292348 -1.6259490 :EIG00021: -0.7243355 -0.6839141 -0.6796123 -0.6668550 -0.6590458 :EIG00026: -0.6554864 -0.6323771 -0.6321050 -0.6278595 -0.6243200 :EIG00031: -0.6125222 -0.6100403 -0.4477042 -0.4431786 -0.4390943 :EIG00036: -0.4358784 -0.4234381 -0.4170052 -0.4142699 -0.4114177 :EIG00041: -0.4092921 -0.3834192 -0.3632039 -0.3605440 0.2391310 :EIG00046: 0.2591778 0.2693073 0.2758738 0.3167848 0.3202027 :EIG00051: 0.3235108 0.3476248 0.3485174 0.3502761 0.3604333 :EIG00056: 0.3676617 0.3752565 0.3760827 0.3824108 0.3831136 :EIG00061: 0.3873437 0.3936670 0.4048173 0.4250148 0.4310516 :EIG00066: 0.4484495 0.4569318 0.4696167 0.4763491 0.4786204 :EIG00071: 0.4962962 0.5069618 0.5124042 0.5146002 0.5180477 :EIG00076: 0.5251115 0.5390358 0.5484448 0.5509024 0.5565985 :EIG00081: 0.7201251 0.7341375 0.7358584 0.7493193 0.8089329 :EIG00086: 0.8094454 0.8239971 0.8352472 0.8427906 0.8463439 :EIG00091: 0.8535182 0.8564635 0.9032898 0.9097598 0.9113653 :EIG00096: 0.9144302 0.9162455 0.9195269 0.9215361 0.9245167 :EIG00101: 0.9291301 0.9312720 0.9327916 0.9334675 0.9340235 :EIG00106: 0.9370952 0.9384637 0.9387523 0.9392132 0.9401231 :EIG00111: 0.9441232 0.9444851 0.9454133 0.9479388 0.9484839 :EIG00116: 0.9494296 0.9510325 0.9523440 0.9542844 0.9549873 :EIG00121: 0.9557743 0.9587411 0.9591009 0.9616988 0.9699281 :EIG00126: 0.9924276 1.0109847 1.0118233 1.0141780 1.0191299 :EIG00131: 1.0460511 1.0770809 1.0814210 1.0966933 1.0993435 :EIG00136: 1.1023906 1.1057276 1.1135337 1.1173792 1.1358197 :EIG00141: 1.1375231 1.1598988 1.1918970 1.1965622 1.2108200 :EIG00146: 1.2232481 1.2261221 1.2334047 1.2415362 1.3762823 :EIG00151: 1.4516249 1.4601412 1.5215673 1.5510107 1.5888215 :EIG00156: 1.6537196 1.6818835 1.6851687 1.6912295 1.7084048 :EIG00161: 1.7188520 1.7302481 1.7471975 1.7597731 1.7712307 :EIG00166: 1.7715605 1.7876681 1.8116843 1.8127213 1.8298371 :EIG00171: 1.8364526 1.8746942 1.8893877 1.9073264 1.9120104 :EIG00176: 1.9460753 1.9612433 1.9657162 1.9959261 2.0036533 :EIG00181: 2.0497681 2.0661932 2.0738200 2.1077973 2.1120181 :EIG00186: 2.1377914 2.1444365 2.1506549 2.1584373 2.2337791 :EIG00191: 2.2434265 2.2467627 2.2660178 2.2719827 2.2883763 :EIG00196: 2.2993804 2.3044700 2.3227212 2.3254311 2.3995503 :EIG00201: 2.4073177 2.4170567 2.4359405 2.4635519 2.4796444 :EIG00206: 2.4926086 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.546713 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.4263 0.0329 1.9978 1.9983 1.9980 0.5275 0.4305 0.4793 0.3733 0.6157 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9774 5.8424 -2.0809 0.0500 -0.5919 0.0050 -0.5836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0906 0.3424 0.1517 0.3653 2.3763 0.6638 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.48863 -1.78613 0.31157 -1.80020 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.731516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2427 0.3812 0.1665 1.7509 1.7464 1.7454 0.0662 0.0834 0.0710 0.0783 0.0824 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: 1.8847 -1.6226 4.9477 -0.4350 0.0158 -0.6043 0.0053 -0.5981 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: 0.0473 0.4531 0.2950 0.4568 0.3655 0.4350 0.1611 0.4480 QXX QXY QYY QZZ UP TO R :VZZ002: -4.96249 9.21575 1.96731 2.99518 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.643422 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9355 0.0171 0.0040 1.3372 1.3134 1.2849 0.0045 0.0026 0.0014 0.0048 0.0039 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: 1.6701 -0.6261 0.0417 -0.7103 0.0053 -1.2462 0.0014 -1.6336 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: 0.0155 0.3931 3.8938 0.4067 0.0118 0.6149 0.0026 0.5952 QXX QXY QYY QZZ UP TO R :VZZ003: -2.38446 -0.28804 -0.52263 2.90709 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.638085 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6847 3.9315 0.0168 0.0039 1.3076 1.3229 1.3010 0.0038 0.0027 0.0035 0.0036 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7273 0.0049 -1.2854 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3872 3.8937 0.4105 0.0118 0.6182 0.0026 0.6008 QXX QXY QYY QZZ UP TO R :VZZ004: 0.39825 -0.67282 -1.36214 0.96388 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 168.112275 :SUM : SUM OF EIGENVALUES = -84.797262117 :XSUM : SUM OF EIGENVALUES = -117.638955096 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1384220659 Phidc= 30.4021796888 Eimp-TrlogGimp= -5.28767863248 Tr(Sigma*G)/2-Phidc= -19.2637576229 = 16.7683378452 sum_i Sigma_oo(i)*n(i)/2= 17.2551647538 *n/2= 17.3991133192 :EORB -5.66344077816 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.067918498 Ry :2S 001: 2S -43.144612066 Ry :2PP001: 2P* -36.179408677 Ry :2P 001: 2P -35.657743516 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 5.960676006 -0.936799302 5.886600506 0.000000000 :1S 002: 1S -2844.591828474 Ry :2S 002: 2S -451.577149379 Ry :2PP002: 2P* -425.791313457 Ry :2P 002: 2P -395.426016953 Ry :3S 002: 3S -95.582170703 Ry :3PP002: 3P* -84.716201169 Ry :3P 002: 3P -78.797714235 Ry :3DD002: 3D* -59.775926267 Ry :3D 002: 3D -58.509767375 Ry :4S 002: 4S -18.287430433 Ry :4PP002: 4P* -14.290556276 Ry :4P 002: 4P -13.032715198 Ry :4DD002: 4D* -6.484129179 Ry :4D 002: 4D -6.265983064 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 33.986937668 29.053276158 -17.635732946 0.000000000 :1S 003: 1S -36.458847305 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 39.048595436 -14.511939377 -26.623577337 -24.604502654 :1S 004: 1S -36.456663059 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846596 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.153041 0.000000 9866.127139 9983.280180 :RTO002: 2 491.525889 0.000000 537553.413220 538044.939109 :RTO003: 3 14.970190 0.000000 304.062097 319.032287 :RTO004: 4 14.964568 0.000000 304.063953 319.028521 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.3216077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467133 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299817 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434216 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380846 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.10675 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2142211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5468197 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7300004 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434588 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380830 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003159 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000587 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000512 :DIS : CHARGE DISTANCE ( 0.0003232 for atom 2 spin 1) 0.0001600 :BIG check (qbig,qrms,qtot) 0.108D-03 0.146D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48340 DISTAN 3.387E-03 % :CHARG: CLM CHARGE /ATOM 91.50243 DISTAN 2.476E-04 % Step History 1 8.7500E-02 8.6817E-01 1.0000E+00 1.0000E+00 2 9.6621E-02 6.0848E-01 8.6869E-01 1.0000E+00 3 1.2763E-01 5.0127E-01 7.2182E-01 1.0000E+00 4 1.8810E-01 3.5290E-01 4.3379E-01 1.0000E+00 5 1.6483E-01 7.1637E-01 9.1004E-01 1.0000E+00 6 2.0000E-01 1.8131E-01 2.4407E-01 1.0000E+00 7 2.0000E-01 3.4608E-01 4.8631E-01 1.0000E+00 8 2.0000E-01 3.4608E-01 5.8742E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 1 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.333088E+00 0.000000E+00 8.023663E-01 3.331485E+00 6.660512E+00 0.000000E+00 2 1.740255E+00 0.000000E+00 8.525048E-01 2.391238E+00 4.122376E+00 0.000000E+00 3 8.576333E-01 0.000000E+00 8.645973E-01 1.569584E+00 2.428536E+00 0.000000E+00 4 1.574040E-01 0.000000E+00 7.521697E-01 5.389917E-01 7.024358E-01 0.000000E+00 5 2.925810E-02 0.000000E+00 7.953412E-01 1.578834E-01 1.924061E-01 0.000000E+00 6 4.338350E-03 0.000000E+00 8.115400E-01 1.081488E-02 1.570829E-02 0.000000E+00 7 4.012062E-07 0.000000E+00 5.936746E-01 2.064387E-06 2.475856E-06 0.000000E+00 8 1.226931E-07 0.000000E+00 6.497834E-01 7.387515E-07 8.721997E-07 0.000000E+00 :INFO : / 0.123D+01 0.100D+01 :INFO : Ratio Explained 5.187E-07 Expected diagonalization 4.4253E+00 2.5000E-04 :INFO : Singular value 6.665E+00 Weight 1.000E+00 Projections 2.135E-03 -5.177E-05 :INFO : Singular value 4.122E+00 Weight 1.000E+00 Projections 6.880E-04 -3.851E-05 :INFO : Singular value 2.428E+00 Weight 1.000E+00 Projections -2.526E-03 -1.447E-04 :INFO : Singular value 7.024E-01 Weight 1.000E+00 Projections -1.538E-05 7.724E-04 :INFO : Singular value 1.924E-01 Weight 1.000E+00 Projections -1.545E-03 -2.073E-03 :INFO : Singular value 1.570E-02 Weight 9.997E-01 Projections 1.182E-03 -1.067E-02 :INFO : Singular value 2.476E-06 Weight 9.807E-05 Projections 7.285E-03 7.985E-06 :INFO : Singular value 8.722E-07 Weight 1.217E-05 Projections -7.104E-03 5.672E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 44.95 2.261E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 41.21 1.276E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.96 :INFO : Bounds 0.328D+00 0.200D+00 0.254D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 8.72 RED 0.469 PRED 0.587 NEXT 0.590 COND 8.33E-01 :INFOA : Angle MSEC to MSR1 Full 1.27 Limited by Atoms F by Step F :DIRP : |MSR1|= 8.534E-04 |PRATT|= 1.325E-03 ANGLE= 16.5 DEGREES :DIRQ : |MSR1|= 5.292E-04 |PRATT|= 9.064E-04 ANGLE= 17.4 DEGREES :DIR : |MSR1|= 1.004E-03 |PRATT|= 1.605E-03 ANGLE= 17.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2144637 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467811 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7300219 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434312 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.58852163 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.726 -0.341 -6.717 0.000 partial forces :FOR003: 3.ATOM 21.937 -21.469 4.508 0.000 partial forces :FOR004: 4.ATOM 21.068 11.086 13.906 11.296 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.717 0.000 -0.341 partial forces :FCA003: 3.ATOM 4.508 0.000 -21.469 partial forces :FCA004: 4.ATOM 11.086 13.906 11.296 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.717339591 0.000000000 -0.340880408 partial forces :FGL003: 3.ATOM 4.507571878 0.000000000 -21.469207380 partial forces :FGL004: 4.ATOM 11.086458755 13.905574304 11.296259313 partial forces ------- LaVO3.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24595E+00 :EFG001: EFG = 2.81739 *10**21 V / m**2 V20 TOT/SRF= -1.56869 -0.03381 V22 TOT/SRF= 0.58791 0.00856 V22M TOT/SRF= -1.81784 -0.05775 V21 TOT/SRF= -0.59666 -0.00950 V21M TOT/SRF= -0.69861 -0.00772 1.49360 -1.81784 -0.59666 2.81739 0.00000 0.00000 -1.81784 0.31777 -0.69861 0.00000 -0.40780 0.00000 -0.59666 -0.69861 -1.81137 0.00000 0.00000 -2.40959 MAIN DIRECTIONS OF THE EFG 1.0000 0.7057 0.3947 -0.7217 1.0000 0.5192 -0.0200 -0.7977 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.71051 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28498E+00 :EFG002: EFG = -11.35983 *10**21 V / m**2 V20 TOT/SRF= 2.59525 0.00709 V22 TOT/SRF= -3.47121 -0.01300 V22M TOT/SRF= 9.23034 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.96957 9.23034 0.00000 -11.35983 0.00000 0.00000 9.23034 1.97284 0.00000 0.00000 8.36310 0.00000 0.00000 0.00000 2.99673 0.00000 0.00000 2.99673 MAIN DIRECTIONS OF THE EFG 1.0000 0.6923 0.0000 -0.6923 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47240 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71315E+00 :EFG003: EFG = 3.69984 *10**21 V / m**2 V20 TOT/SRF= 3.20416 0.61935 V22 TOT/SRF= -0.81696 0.09237 V22M TOT/SRF= -0.37041 -0.07449 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66688 -0.37041 0.00000 -2.74693 0.00000 0.00000 -0.37041 -1.03297 0.00000 0.00000 -0.95292 0.00000 0.00000 0.00000 3.69984 0.00000 0.00000 3.69984 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2161 0.0000 0.2161 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48489 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72009E+00 :EFG004: EFG = 3.55058 *10**21 V / m**2 V20 TOT/SRF= 1.01615 0.16465 V22 TOT/SRF= 1.18515 0.27330 V22M TOT/SRF= -0.59526 0.06286 V21 TOT/SRF= -2.63504 -0.52657 V21M TOT/SRF= -0.89351 0.01309 0.59847 -0.59526 -2.63504 3.55058 0.00000 0.00000 -0.59526 -1.77182 -0.89351 0.00000 -2.81369 0.00000 -2.63504 -0.89351 1.17335 0.00000 0.00000 -0.73690 MAIN DIRECTIONS OF THE EFG -0.8786 0.7098 -0.7949 -0.0696 1.0000 1.0000 1.0000 0.6932 -0.6287 :ANG004: ANGLE WITH OLD X-AXIS = 129.5 :ETA004: ASYMM. ETA = 0.58492 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 11.425920329 -0.211184801 -11.423968502 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 55.519047686 -50.877843730 22.221828759 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 60.106633954 25.659806653 40.676704978 36.052564957 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463859E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463859E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6162982E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6162982E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5296678E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5296678E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5289877E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5289877E-03 :DEN : DENSITY INTEGRAL = -30184.90262993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92513 -0.92513 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28691 -0.28691 :VZERO:v0,v0c,v0x -1.82260 -0.92513 -0.89747 v5,v5c,v5x -1.82260 -0.92513 -0.89747 :VZERY:v0,v0c,v0x -1.21640 -0.28691 -0.92950 v5,v5c,v5x -1.21640 -0.28691 -0.92950 :VZERX:v0,v0c,v0x -1.87290 -0.96202 -0.91088 v5,v5c,v5x -1.87290 -0.96202 -0.91088 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0643 E(BOTTOM)= -4.312 E(TOP)= -3.816 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1559 E(BOTTOM)= -2.543 E(TOP)= -1.768 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6692 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3567 E(BOTTOM)= -1.178 E(TOP)= 0.465 3 4 196 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 91 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5848 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0144748 -4.0142781 -4.0141012 -4.0139184 -2.1084671 :EIG00006: -2.1075275 -2.1074029 -2.1062526 -2.0922434 -2.0920191 :EIG00011: -2.0910292 -2.0909158 -2.0863718 -2.0858877 -2.0847127 :EIG00016: -2.0843917 -1.6379707 -1.6333123 -1.6292246 -1.6259388 :EIG00021: -0.7243333 -0.6839171 -0.6796155 -0.6668568 -0.6590521 :EIG00026: -0.6554905 -0.6323769 -0.6321056 -0.6278665 -0.6243204 :EIG00031: -0.6125317 -0.6100409 -0.4476954 -0.4431701 -0.4390855 :EIG00036: -0.4358701 -0.4234271 -0.4169945 -0.4142598 -0.4114078 :EIG00041: -0.4092849 -0.3834134 -0.3631957 -0.3605360 0.2391267 :EIG00046: 0.2591742 0.2693074 0.2758626 0.3167720 0.3201958 :EIG00051: 0.3235034 0.3476263 0.3485170 0.3502746 0.3604309 :EIG00056: 0.3676567 0.3752486 0.3760767 0.3824057 0.3831091 :EIG00061: 0.3873399 0.3936635 0.4048172 0.4250024 0.4310406 :EIG00066: 0.4484420 0.4569256 0.4696104 0.4763402 0.4786155 :EIG00071: 0.4962894 0.5069572 0.5123974 0.5146005 0.5180470 :EIG00076: 0.5251111 0.5390329 0.5484397 0.5508970 0.5565963 :EIG00081: 0.7201001 0.7341176 0.7358356 0.7492962 0.8089081 :EIG00086: 0.8094247 0.8239697 0.8352258 0.8427679 0.8463209 :EIG00091: 0.8534918 0.8564396 0.9032739 0.9097535 0.9113398 :EIG00096: 0.9144133 0.9162349 0.9195222 0.9215307 0.9245124 :EIG00101: 0.9291240 0.9312650 0.9327852 0.9334585 0.9340136 :EIG00106: 0.9370903 0.9384570 0.9387447 0.9392069 0.9401189 :EIG00111: 0.9441144 0.9444770 0.9454060 0.9479321 0.9484768 :EIG00116: 0.9494238 0.9510266 0.9523381 0.9542794 0.9549801 :EIG00121: 0.9557686 0.9587352 0.9590952 0.9616924 0.9699261 :EIG00126: 0.9924256 1.0109680 1.0118235 1.0141798 1.0191330 :EIG00131: 1.0460576 1.0770747 1.0814203 1.0966989 1.0993448 :EIG00136: 1.1023788 1.1057278 1.1135286 1.1173846 1.1358104 :EIG00141: 1.1375166 1.1599010 1.1919071 1.1965731 1.2108306 :EIG00146: 1.2232545 1.2261276 1.2334128 1.2415467 1.3762834 :EIG00151: 1.4516280 1.4601444 1.5215697 1.5510114 1.5888223 :EIG00156: 1.6537127 1.6818804 1.6851680 1.6912284 1.7084040 :EIG00161: 1.7188499 1.7302477 1.7471975 1.7597746 1.7712303 :EIG00166: 1.7715598 1.7876684 1.8116851 1.8127218 1.8298350 :EIG00171: 1.8364546 1.8746912 1.8893864 1.9073264 1.9120081 :EIG00176: 1.9460753 1.9612407 1.9657141 1.9959266 2.0036527 :EIG00181: 2.0497678 2.0661915 2.0738192 2.1077948 2.1120169 :EIG00186: 2.1377938 2.1444348 2.1506530 2.1584366 2.2337807 :EIG00191: 2.2434273 2.2467665 2.2660179 2.2719822 2.2883784 :EIG00196: 2.2993811 2.3044702 2.3227219 2.3254318 2.3995505 :EIG00201: 2.4073172 2.4170569 2.4359395 2.4635545 2.4796443 :EIG00206: 2.4926083 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.504443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.3841 0.0329 1.9978 1.9983 1.9980 0.5140 0.4206 0.5003 0.3682 0.5809 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9774 5.8424 -2.0809 0.0500 -0.5919 0.0050 -0.5836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0905 0.3453 0.1517 0.3655 2.3341 0.6640 0.0279 0.3986 QXX QXY QYY QZZ UP TO R :VZZ001: 0.85344 -0.85573 0.13407 -0.98751 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2429 0.3794 0.1609 1.7510 1.7465 1.7455 0.0658 0.0830 0.0708 0.0779 0.0819 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: 1.8847 -1.6226 4.9477 -0.4350 0.0158 -0.6043 0.0053 -0.5981 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: 0.0474 0.4531 0.2952 0.4568 0.3636 0.4327 0.1556 0.4322 QXX QXY QYY QZZ UP TO R :VZZ002: -4.95507 9.28343 1.94503 3.01004 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.646789 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9393 0.0168 0.0040 1.3379 1.3166 1.2848 0.0044 0.0026 0.0014 0.0045 0.0039 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: 1.6701 -0.6261 0.0417 -0.7103 0.0053 -1.2463 0.0014 -1.6336 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: 0.0154 0.3921 3.8976 0.4070 0.0114 0.6111 0.0026 0.5972 QXX QXY QYY QZZ UP TO R :VZZ003: -2.33241 -0.22445 -0.67910 3.01151 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.640835 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6847 3.9348 0.0163 0.0039 1.3083 1.3247 1.3017 0.0037 0.0026 0.0033 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7273 0.0049 -1.2854 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3864 3.8970 0.4101 0.0114 0.6133 0.0026 0.6009 QXX QXY QYY QZZ UP TO R :VZZ004: 0.42506 -0.60555 -1.41825 0.99318 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.893233 :SUM : SUM OF EIGENVALUES = -84.964368337 :XSUM : SUM OF EIGENVALUES = -118.280965784 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0866373148 Phidc= 30.4973284239 Eimp-TrlogGimp= -3.25184955426 Tr(Sigma*G)/2-Phidc= -19.4106911091 = 16.8207210127 sum_i Sigma_oo(i)*n(i)/2= 17.4193611297 *n/2= 17.5080905478 :EORB -5.70663843012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.067828166 Ry :2S 001: 2S -43.144605388 Ry :2PP001: 2P* -36.179392241 Ry :2P 001: 2P -35.657727794 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 4.762984622 -0.220169583 4.757893217 0.000000000 :1S 002: 1S -2844.591972816 Ry :2S 002: 2S -451.577273741 Ry :2PP002: 2P* -425.791442330 Ry :2P 002: 2P -395.426144240 Ry :3S 002: 3S -95.582252600 Ry :3PP002: 3P* -84.716285215 Ry :3P 002: 3P -78.797795982 Ry :3DD002: 3D* -59.776014128 Ry :3D 002: 3D -58.509854441 Ry :4S 002: 4S -18.287460904 Ry :4PP002: 4P* -14.290585109 Ry :4P 002: 4P -13.032741522 Ry :4DD002: 4D* -6.484151268 Ry :4D 002: 4D -6.266004376 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 34.083534660 29.182157980 -17.609343843 0.000000000 :1S 003: 1S -36.458867398 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 39.141832930 -14.544731524 -26.688668498 -24.662701470 :1S 004: 1S -36.456646812 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846600 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.151730 0.000000 9866.125894 9983.277624 :RTO002: 2 491.545846 0.000000 537553.425026 538044.970872 :RTO003: 3 14.969481 0.000000 304.062062 319.031544 :RTO004: 4 14.964012 0.000000 304.063899 319.027910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2649800 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5044425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227527 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6467888 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6408350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.88760 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2144637 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467811 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7300219 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434312 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0377937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0055735 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0040497 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0033828 :DIS : CHARGE DISTANCE ( 0.0377937 for atom 1 spin 1) 0.0108365 :BIG check (qbig,qrms,qtot) 0.126D-01 0.122D-01 0.108D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48343 DISTAN 8.068E-01 % :CHARG: CLM CHARGE /ATOM 91.50242 DISTAN 5.154E-02 % Step History 1 9.6621E-02 6.0848E-01 8.6869E-01 1.0000E+00 2 1.2763E-01 5.0127E-01 7.2182E-01 1.0000E+00 3 1.8810E-01 3.5290E-01 4.3379E-01 1.0000E+00 4 1.6483E-01 7.1637E-01 9.1004E-01 1.0000E+00 5 2.0000E-01 1.8131E-01 2.4407E-01 1.0000E+00 6 2.0000E-01 3.4608E-01 4.8631E-01 1.0000E+00 7 2.0000E-01 4.6928E-01 5.8742E-01 1.0000E+00 8 2.0000E-01 4.6928E-01 5.9024E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 2 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.424496E+00 0.000000E+00 6.375255E-01 7.191786E+00 8.235348E+00 0.000000E+00 2 8.156274E-02 0.000000E+00 4.772397E-01 5.963002E-01 1.016165E+00 0.000000E+00 3 4.282531E-02 0.000000E+00 3.214141E-01 1.756338E-01 2.470384E-01 0.000000E+00 4 4.259336E-03 0.000000E+00 6.971650E-02 2.911406E-02 4.671267E-02 0.000000E+00 5 3.836095E-04 0.000000E+00 4.447600E-02 6.871595E-03 7.881071E-03 0.000000E+00 6 8.899022E-05 0.000000E+00 3.487628E-03 2.924980E-04 4.690683E-04 0.000000E+00 7 8.467121E-09 0.000000E+00 2.990973E-04 4.703287E-08 5.576868E-08 0.000000E+00 8 3.313038E-07 0.000000E+00 -5.424400E-04 1.368881E-06 2.095738E-06 0.000000E+00 :INFO : / 0.276D+01 0.505D+01 :INFO : Ratio Explained 1.838E-05 Expected diagonalization 2.0431E-07 2.5000E-04 :INFO : Singular value 8.292E+00 Weight 1.000E+00 Projections 4.603E-04 -1.189E-01 :INFO : Singular value 1.010E+00 Weight 1.000E+00 Projections 7.102E-04 9.024E-02 :INFO : Singular value 2.470E-01 Weight 1.000E+00 Projections -2.197E-03 6.418E-02 :INFO : Singular value 4.671E-02 Weight 1.000E+00 Projections 1.695E-02 1.076E-01 :INFO : Singular value 7.878E-03 Weight 9.990E-01 Projections -1.819E-02 4.143E-02 :INFO : Singular value 4.691E-04 Weight 7.788E-01 Projections -1.636E-02 1.704E-01 :INFO : Singular value 2.096E-06 Weight 7.028E-05 Projections 1.433E-01 8.291E-05 :INFO : Singular value 5.577E-08 Weight 4.976E-08 Projections 2.175E-01 -4.781E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 4.95 4.661E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.36 1.881E+02 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.176D+00 0.200D+00 0.312D+02 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 7.89 RED 9.999 PRED 0.590 NEXT 0.005 COND 1.04E+00 :INFOA : Angle MSEC to MSR1 Full 18.11 Limited by Atoms F by Step F :DIRP : |MSR1|= 8.735E-04 |PRATT|= 2.855E-01 ANGLE= 87.2 DEGREES :DIRQ : |MSR1|= 4.997E-04 |PRATT|= 1.887E-01 ANGLE= 78.5 DEGREES :DIR : |MSR1|= 1.006E-03 |PRATT|= 3.422E-01 ANGLE= 84.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.176 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2146080 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299736 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434430 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.79752351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.680 -0.431 -6.666 0.000 partial forces :FOR003: 3.ATOM 22.181 -21.696 4.612 0.000 partial forces :FOR004: 4.ATOM 21.188 11.115 13.988 11.390 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.666 0.000 -0.431 partial forces :FCA003: 3.ATOM 4.612 0.000 -21.696 partial forces :FCA004: 4.ATOM 11.115 13.988 11.390 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.666075285 0.000000000 -0.431354384 partial forces :FGL003: 3.ATOM 4.612484916 0.000000000 -21.695685750 partial forces :FGL004: 4.ATOM 11.115075129 13.988036480 11.389863487 partial forces ------- LaVO3.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24596E+00 :EFG001: EFG = 2.81782 *10**21 V / m**2 V20 TOT/SRF= -1.56894 -0.03377 V22 TOT/SRF= 0.58743 0.00853 V22M TOT/SRF= -1.81827 -0.05770 V21 TOT/SRF= -0.59823 -0.00949 V21M TOT/SRF= -0.69894 -0.00772 1.49326 -1.81827 -0.59823 2.81782 0.00000 0.00000 -1.81827 0.31840 -0.69894 0.00000 -0.40689 0.00000 -0.59823 -0.69894 -1.81166 0.00000 0.00000 -2.41094 MAIN DIRECTIONS OF THE EFG 1.0000 0.7057 0.3951 -0.7218 1.0000 0.5193 -0.0202 -0.7981 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.71121 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28496E+00 :EFG002: EFG = -11.35990 *10**21 V / m**2 V20 TOT/SRF= 2.59538 0.00708 V22 TOT/SRF= -3.47123 -0.01298 V22M TOT/SRF= 9.23032 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.96967 9.23032 0.00000 -11.35990 0.00000 0.00000 9.23032 1.97278 0.00000 0.00000 8.36301 0.00000 0.00000 0.00000 2.99689 0.00000 0.00000 2.99689 MAIN DIRECTIONS OF THE EFG 1.0000 0.6923 0.0000 -0.6923 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47237 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71316E+00 :EFG003: EFG = 3.70288 *10**21 V / m**2 V20 TOT/SRF= 3.20679 0.61936 V22 TOT/SRF= -0.81683 0.09238 V22M TOT/SRF= -0.37059 -0.07448 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66827 -0.37059 0.00000 -2.74841 0.00000 0.00000 -0.37059 -1.03461 0.00000 0.00000 -0.95447 0.00000 0.00000 0.00000 3.70288 0.00000 0.00000 3.70288 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2162 0.0000 0.2162 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48447 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72009E+00 :EFG004: EFG = 3.55361 *10**21 V / m**2 V20 TOT/SRF= 1.01643 0.16461 V22 TOT/SRF= 1.18663 0.27333 V22M TOT/SRF= -0.59541 0.06284 V21 TOT/SRF= -2.63738 -0.52658 V21M TOT/SRF= -0.89318 0.01312 0.59979 -0.59541 -2.63738 3.55361 0.00000 0.00000 -0.59541 -1.77346 -0.89318 0.00000 -2.81514 0.00000 -2.63738 -0.89318 1.17367 0.00000 0.00000 -0.73847 MAIN DIRECTIONS OF THE EFG -0.8789 0.7097 -0.7947 -0.0694 1.0000 1.0000 1.0000 0.6932 -0.6290 :ANG004: ANGLE WITH OLD X-AXIS = 129.5 :ETA004: ASYMM. ETA = 0.58438 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.806615314 0.278536412 -10.803025132 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 55.111631523 -50.531481771 21.996847028 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 59.817019979 25.585044098 40.462357613 35.864732176 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463748E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463748E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163378E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163378E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297830E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297830E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5291021E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5291021E-03 :DEN : DENSITY INTEGRAL = -30184.90133598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92511 -0.92511 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28689 -0.28689 :VZERO:v0,v0c,v0x -1.82259 -0.92511 -0.89748 v5,v5c,v5x -1.82259 -0.92511 -0.89748 :VZERY:v0,v0c,v0x -1.21639 -0.28689 -0.92950 v5,v5c,v5x -1.21639 -0.28689 -0.92950 :VZERX:v0,v0c,v0x -1.87290 -0.96202 -0.91088 v5,v5c,v5x -1.87290 -0.96202 -0.91088 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0642 E(BOTTOM)= -4.312 E(TOP)= -3.816 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1559 E(BOTTOM)= -2.543 E(TOP)= -1.768 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6692 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 193 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3567 E(BOTTOM)= -1.178 E(TOP)= 0.465 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 91 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5848 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0144658 -4.0142692 -4.0140923 -4.0139094 -2.1084511 :EIG00006: -2.1075113 -2.1073872 -2.1062366 -2.0922375 -2.0920134 :EIG00011: -2.0910240 -2.0909102 -2.0863655 -2.0858813 -2.0847069 :EIG00016: -2.0843859 -1.6379929 -1.6333347 -1.6292472 -1.6259615 :EIG00021: -0.7243378 -0.6839172 -0.6796156 -0.6668580 -0.6590494 :EIG00026: -0.6554900 -0.6323801 -0.6321081 -0.6278639 -0.6243230 :EIG00031: -0.6125264 -0.6100426 -0.4477104 -0.4431859 -0.4391017 :EIG00036: -0.4358860 -0.4234461 -0.4170137 -0.4142771 -0.4114268 :EIG00041: -0.4093005 -0.3834264 -0.3632117 -0.3605517 0.2391281 :EIG00046: 0.2591746 0.2693062 0.2758687 0.3167779 0.3201970 :EIG00051: 0.3235052 0.3476231 0.3485162 0.3502744 0.3604305 :EIG00056: 0.3676576 0.3752523 0.3760788 0.3824073 0.3831102 :EIG00061: 0.3873410 0.3936644 0.4048150 0.4250105 0.4310463 :EIG00066: 0.4484465 0.4569293 0.4696148 0.4763453 0.4786179 :EIG00071: 0.4962934 0.5069593 0.5124004 0.5145974 0.5180447 :EIG00076: 0.5251093 0.5390323 0.5484410 0.5508988 0.5565952 :EIG00081: 0.7201117 0.7341241 0.7358448 0.7493046 0.8089164 :EIG00086: 0.8094311 0.8239820 0.8352319 0.8427744 0.8463279 :EIG00091: 0.8535011 0.8564477 0.9032741 0.9097456 0.9113485 :EIG00096: 0.9144132 0.9162288 0.9195031 0.9215128 0.9244948 :EIG00101: 0.9291059 0.9312482 0.9327669 0.9334446 0.9340004 :EIG00106: 0.9370698 0.9384397 0.9387271 0.9391878 0.9400981 :EIG00111: 0.9440985 0.9444587 0.9453875 0.9479130 0.9484590 :EIG00116: 0.9494046 0.9510092 0.9523167 0.9542596 0.9549603 :EIG00121: 0.9557486 0.9587167 0.9590761 0.9616728 0.9699108 :EIG00126: 0.9924130 1.0109704 1.0118146 1.0141694 1.0191245 :EIG00131: 1.0460475 1.0770711 1.0814166 1.0966890 1.0993373 :EIG00136: 1.1023784 1.1057215 1.1135239 1.1173737 1.1358085 :EIG00141: 1.1375135 1.1598916 1.1918931 1.1965583 1.2108158 :EIG00146: 1.2232436 1.2261169 1.2333997 1.2415318 1.3762800 :EIG00151: 1.4516228 1.4601371 1.5215636 1.5510094 1.5888194 :EIG00156: 1.6537164 1.6818799 1.6851661 1.6912266 1.7084004 :EIG00161: 1.7188493 1.7302458 1.7471949 1.7597687 1.7712252 :EIG00166: 1.7715569 1.7876653 1.8116814 1.8127182 1.8298355 :EIG00171: 1.8364501 1.8746904 1.8893823 1.9073210 1.9120072 :EIG00176: 1.9460749 1.9612412 1.9657145 1.9959280 2.0036544 :EIG00181: 2.0497653 2.0661903 2.0738173 2.1077940 2.1120134 :EIG00186: 2.1377893 2.1444326 2.1506517 2.1584342 2.2337767 :EIG00191: 2.2434224 2.2467588 2.2660152 2.2719808 2.2883737 :EIG00196: 2.2993794 2.3044676 2.3227210 2.3254297 2.3995488 :EIG00201: 2.4073159 2.4170539 2.4359380 2.4635503 2.4796448 :EIG00206: 2.4926059 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.504379 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.3840 0.0329 1.9978 1.9983 1.9980 0.5140 0.4206 0.5003 0.3682 0.5809 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9774 5.8424 -2.0809 0.0500 -0.5919 0.0050 -0.5836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0905 0.3453 0.1517 0.3655 2.3340 0.6640 0.0279 0.3986 QXX QXY QYY QZZ UP TO R :VZZ001: 0.85398 -0.85585 0.13368 -0.98766 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2429 0.3794 0.1609 1.7510 1.7465 1.7455 0.0658 0.0830 0.0708 0.0779 0.0819 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: 1.8847 -1.6226 4.9477 -0.4350 0.0158 -0.6043 0.0053 -0.5981 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: 0.0474 0.4531 0.2952 0.4568 0.3637 0.4327 0.1556 0.4322 QXX QXY QYY QZZ UP TO R :VZZ002: -4.95563 9.28356 1.94540 3.01023 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.646755 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9393 0.0168 0.0040 1.3379 1.3166 1.2848 0.0044 0.0026 0.0014 0.0045 0.0039 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: 1.6701 -0.6261 0.0417 -0.7103 0.0053 -1.2463 0.0014 -1.6336 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: 0.0154 0.3921 3.8976 0.4070 0.0114 0.6111 0.0026 0.5972 QXX QXY QYY QZZ UP TO R :VZZ003: -2.33203 -0.22439 -0.67869 3.01073 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.640820 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6846 3.9348 0.0163 0.0039 1.3083 1.3247 1.3017 0.0037 0.0026 0.0033 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7273 0.0049 -1.2854 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3864 3.8970 0.4101 0.0114 0.6133 0.0026 0.6009 QXX QXY QYY QZZ UP TO R :VZZ004: 0.42483 -0.60552 -1.41791 0.99309 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.893052 :SUM : SUM OF EIGENVALUES = -84.964623474 :XSUM : SUM OF EIGENVALUES = -118.280880268 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0866373148 Phidc= 30.4973284239 Eimp-TrlogGimp= -3.25184955426 Tr(Sigma*G)/2-Phidc= -19.4106911091 = 16.8207210127 sum_i Sigma_oo(i)*n(i)/2= 17.4193611297 *n/2= 17.5080905478 :EORB -5.70663843012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.067966111 Ry :2S 001: 2S -43.144652710 Ry :2PP001: 2P* -36.179450264 Ry :2P 001: 2P -35.657785027 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 4.327163472 -0.661772463 4.276260155 0.000000000 :1S 002: 1S -2844.591911862 Ry :2S 002: 2S -451.577227164 Ry :2PP002: 2P* -425.791392465 Ry :2P 002: 2P -395.426095527 Ry :3S 002: 3S -95.582236298 Ry :3PP002: 3P* -84.716267408 Ry :3P 002: 3P -78.797779726 Ry :3DD002: 3D* -59.775993621 Ry :3D 002: 3D -58.509834484 Ry :4S 002: 4S -18.287474634 Ry :4PP002: 4P* -14.290599500 Ry :4P 002: 4P -13.032757074 Ry :4DD002: 4D* -6.484168288 Ry :4D 002: 4D -6.266021794 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 33.958623659 29.047350312 -17.590894253 0.000000000 :1S 003: 1S -36.458871331 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 39.021912001 -14.508270889 -26.601522888 -24.588181553 :1S 004: 1S -36.456678377 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846600 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.151849 0.000000 9866.127271 9983.279120 :RTO002: 2 491.536181 0.000000 537553.417741 538044.953923 :RTO003: 3 14.969425 0.000000 304.062124 319.031550 :RTO004: 4 14.963804 0.000000 304.063974 319.027778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2649585 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5043785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227811 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6467552 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6408204 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.88718 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2146080 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299736 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434430 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0378523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0055801 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0040094 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0033956 :DIS : CHARGE DISTANCE ( 0.0378523 for atom 1 spin 1) 0.0108466 :BIG check (qbig,qrms,qtot) 0.126D-01 0.123D-01 0.108D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48343 DISTAN 8.083E-01 % :CHARG: CLM CHARGE /ATOM 91.50242 DISTAN 5.152E-02 % Step History 1 1.2763E-01 5.0127E-01 7.2182E-01 1.0000E+00 2 1.8810E-01 3.5290E-01 4.3379E-01 1.0000E+00 3 1.6483E-01 7.1637E-01 9.1004E-01 1.0000E+00 4 2.0000E-01 1.8131E-01 2.4407E-01 1.0000E+00 5 2.0000E-01 3.4608E-01 4.8631E-01 1.0000E+00 6 2.0000E-01 4.6928E-01 5.8742E-01 1.0000E+00 7 2.0000E-01 9.9990E+00 5.9024E-01 1.0000E+00 8 1.7590E-01 9.9990E+00 4.8127E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 3 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 9.619859E-01 0.000000E+00 4.900002E-01 6.620065E+00 7.227288E+00 0.000000E+00 2 5.953957E-01 0.000000E+00 3.315745E-01 1.013496E+00 1.749969E+00 0.000000E+00 3 3.020242E-02 1.111977E-02 7.122640E-02 2.955744E-01 5.250386E-01 0.000000E+00 4 3.020242E-02 -1.111977E-02 4.458831E-02 5.452440E-02 9.182441E-02 0.000000E+00 5 -2.429048E-04 0.000000E+00 2.855055E-03 1.580228E-02 2.292395E-02 0.000000E+00 6 1.477408E-04 0.000000E+00 -8.528195E-05 3.746825E-04 4.290685E-04 0.000000E+00 7 2.541025E-05 0.000000E+00 -8.227292E-04 1.629024E-04 2.434112E-04 0.000000E+00 8 6.085792E-08 0.000000E+00 6.783803E-01 2.955090E-07 3.775839E-07 0.000000E+00 :INFO : / 0.260D+01 0.688D+01 :INFO : Ratio Explained 1.530E-05 Expected diagonalization 3.3545E+00 2.5000E-04 :INFO : Singular value 7.263E+00 Weight 1.000E+00 Projections -1.860E-03 -1.199E-01 :INFO : Singular value 1.749E+00 Weight 1.000E+00 Projections 5.625E-03 1.566E-02 :INFO : Singular value 5.230E-01 Weight 1.000E+00 Projections -1.725E-02 -8.012E-02 :INFO : Singular value 9.181E-02 Weight 1.000E+00 Projections 1.327E-02 8.625E-02 :INFO : Singular value 2.292E-02 Weight 9.999E-01 Projections 5.176E-02 -8.177E-02 :INFO : Singular value 4.294E-04 Weight 7.468E-01 Projections 1.224E-01 -3.436E-02 :INFO : Singular value 2.432E-04 Weight 4.862E-01 Projections 1.460E-01 -5.619E-02 :INFO : Singular value 3.776E-07 Weight 2.281E-06 Projections 2.995E-03 6.099E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 179.08 2.913E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.77 3.244E+02 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.165D+00 0.200D+00 0.560D+02 0.165D+00 :DIRM : MEMORY 8/8 RESCALE 7.15 RED 1.001 PRED 0.005 NEXT 0.003 COND 9.08E-01 :INFOA : Angle MSEC to MSR1 Full 15.15 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.063E-03 |PRATT|= 2.590E-01 ANGLE= 100.4 DEGREES :DIRQ : |MSR1|= 7.415E-04 |PRATT|= 1.886E-01 ANGLE= 99.7 DEGREES :DIR : |MSR1|= 1.296E-03 |PRATT|= 3.204E-01 ANGLE= 100.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.165 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2145727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467846 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299738 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434289 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380847 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.79766877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.538 -0.383 -6.527 0.000 partial forces :FOR003: 3.ATOM 21.931 -21.484 4.406 0.000 partial forces :FOR004: 4.ATOM 21.023 11.077 13.861 11.277 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.527 0.000 -0.383 partial forces :FCA003: 3.ATOM 4.406 0.000 -21.484 partial forces :FCA004: 4.ATOM 11.077 13.861 11.277 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.526764977 0.000000000 -0.383236051 partial forces :FGL003: 3.ATOM 4.405952775 0.000000000 -21.484131459 partial forces :FGL004: 4.ATOM 11.076773209 13.860834725 11.276550623 partial forces ------- LaVO3.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24596E+00 :EFG001: EFG = 2.82043 *10**21 V / m**2 V20 TOT/SRF= -1.57015 -0.03385 V22 TOT/SRF= 0.58877 0.00857 V22M TOT/SRF= -1.81989 -0.05777 V21 TOT/SRF= -0.59674 -0.00951 V21M TOT/SRF= -0.69885 -0.00772 1.49529 -1.81989 -0.59674 2.82043 0.00000 0.00000 -1.81989 0.31776 -0.69885 0.00000 -0.40905 0.00000 -0.59674 -0.69885 -1.81305 0.00000 0.00000 -2.41139 MAIN DIRECTIONS OF THE EFG 1.0000 0.7057 0.3946 -0.7216 1.0000 0.5192 -0.0200 -0.7977 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.70994 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28497E+00 :EFG002: EFG = -11.35874 *10**21 V / m**2 V20 TOT/SRF= 2.59557 0.00708 V22 TOT/SRF= -3.47018 -0.01301 V22M TOT/SRF= 9.22936 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.96874 9.22936 0.00000 -11.35874 0.00000 0.00000 9.22936 1.97163 0.00000 0.00000 8.36163 0.00000 0.00000 0.00000 2.99711 0.00000 0.00000 2.99711 MAIN DIRECTIONS OF THE EFG 1.0000 0.6924 0.0000 -0.6924 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47228 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71316E+00 :EFG003: EFG = 3.69842 *10**21 V / m**2 V20 TOT/SRF= 3.20293 0.61933 V22 TOT/SRF= -0.81708 0.09238 V22M TOT/SRF= -0.37034 -0.07448 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66629 -0.37034 0.00000 -2.74630 0.00000 0.00000 -0.37034 -1.03213 0.00000 0.00000 -0.95212 0.00000 0.00000 0.00000 3.69842 0.00000 0.00000 3.69842 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2160 0.0000 0.2160 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48512 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72009E+00 :EFG004: EFG = 3.54923 *10**21 V / m**2 V20 TOT/SRF= 1.01592 0.16466 V22 TOT/SRF= 1.18456 0.27328 V22M TOT/SRF= -0.59524 0.06288 V21 TOT/SRF= -2.63400 -0.52654 V21M TOT/SRF= -0.89367 0.01310 0.59803 -0.59524 -2.63400 3.54923 0.00000 0.00000 -0.59524 -1.77110 -0.89367 0.00000 -2.81309 0.00000 -2.63400 -0.89367 1.17308 0.00000 0.00000 -0.73614 MAIN DIRECTIONS OF THE EFG -0.8785 0.7098 -0.7949 -0.0697 1.0000 1.0000 1.0000 0.6932 -0.6286 :ANG004: ANGLE WITH OLD X-AXIS = 129.5 :ETA004: ASYMM. ETA = 0.58518 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 8.034907408 -0.855429283 -7.989241378 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 55.506073701 -50.949557089 22.024233248 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 60.022455158 25.635503767 40.592574911 36.024421326 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463869E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463869E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163129E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163129E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297026E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297026E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5290262E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5290262E-03 :DEN : DENSITY INTEGRAL = -30184.87676505 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92514 -0.92514 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28690 -0.28690 :VZERO:v0,v0c,v0x -1.82261 -0.92514 -0.89747 v5,v5c,v5x -1.82261 -0.92514 -0.89747 :VZERY:v0,v0c,v0x -1.21639 -0.28690 -0.92950 v5,v5c,v5x -1.21639 -0.28690 -0.92950 :VZERX:v0,v0c,v0x -1.87290 -0.96203 -0.91088 v5,v5c,v5x -1.87290 -0.96203 -0.91088 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0642 E(BOTTOM)= -4.312 E(TOP)= -3.816 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1559 E(BOTTOM)= -2.543 E(TOP)= -1.768 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6693 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3567 E(BOTTOM)= -1.178 E(TOP)= 0.465 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5848 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 198 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0144638 -4.0142671 -4.0140902 -4.0139074 -2.1084647 :EIG00006: -2.1075253 -2.1074004 -2.1062503 -2.0922301 -2.0920053 :EIG00011: -2.0910148 -2.0909022 -2.0863553 -2.0858716 -2.0846955 :EIG00016: -2.0843747 -1.6380108 -1.6333528 -1.6292655 -1.6259799 :EIG00021: -0.7243299 -0.6839132 -0.6796125 -0.6668551 -0.6590506 :EIG00026: -0.6554888 -0.6323705 -0.6320992 -0.6278631 -0.6243128 :EIG00031: -0.6125266 -0.6100301 -0.4477197 -0.4431978 -0.4391142 :EIG00036: -0.4358996 -0.4234583 -0.4170227 -0.4142868 -0.4114374 :EIG00041: -0.4093122 -0.3834362 -0.3632185 -0.3605590 0.2391368 :EIG00046: 0.2591840 0.2693146 0.2758689 0.3167809 0.3202079 :EIG00051: 0.3235158 0.3476347 0.3485239 0.3502812 0.3604355 :EIG00056: 0.3676585 0.3752498 0.3760816 0.3824117 0.3831148 :EIG00061: 0.3873447 0.3936686 0.4048223 0.4250041 0.4310467 :EIG00066: 0.4484453 0.4569291 0.4696146 0.4763408 0.4786198 :EIG00071: 0.4962919 0.5069613 0.5123996 0.5146096 0.5180565 :EIG00076: 0.5251187 0.5390378 0.5484453 0.5509037 0.5566054 :EIG00081: 0.7201042 0.7341275 0.7358438 0.7493052 0.8089109 :EIG00086: 0.8094319 0.8239722 0.8352352 0.8427761 0.8463290 :EIG00091: 0.8534877 0.8564443 0.9032608 0.9097261 0.9113475 :EIG00096: 0.9143987 0.9162082 0.9194585 0.9214702 0.9244533 :EIG00101: 0.9290620 0.9312068 0.9327216 0.9334064 0.9339632 :EIG00106: 0.9370236 0.9383968 0.9386807 0.9391415 0.9400527 :EIG00111: 0.9440599 0.9444117 0.9453435 0.9478655 0.9484139 :EIG00116: 0.9493577 0.9509661 0.9522673 0.9542140 0.9549101 :EIG00121: 0.9557014 0.9586726 0.9590292 0.9616243 0.9698775 :EIG00126: 0.9923871 1.0109660 1.0118042 1.0141549 1.0191220 :EIG00131: 1.0460391 1.0770696 1.0814109 1.0966847 1.0993346 :EIG00136: 1.1023800 1.1057193 1.1135250 1.1173727 1.1358090 :EIG00141: 1.1375132 1.1598887 1.1918873 1.1965525 1.2108175 :EIG00146: 1.2232390 1.2261111 1.2333972 1.2415272 1.3762794 :EIG00151: 1.4516231 1.4601333 1.5215615 1.5510086 1.5888169 :EIG00156: 1.6537162 1.6818749 1.6851611 1.6912199 1.7084035 :EIG00161: 1.7188522 1.7302390 1.7471892 1.7597762 1.7712358 :EIG00166: 1.7715588 1.7876695 1.8116806 1.8127172 1.8298358 :EIG00171: 1.8364534 1.8746853 1.8893795 1.9073198 1.9120089 :EIG00176: 1.9460713 1.9612390 1.9657126 1.9959266 2.0036526 :EIG00181: 2.0497667 2.0661888 2.0738113 2.1077920 2.1120171 :EIG00186: 2.1377817 2.1444323 2.1506498 2.1584336 2.2337728 :EIG00191: 2.2434162 2.2467607 2.2660133 2.2719759 2.2883722 :EIG00196: 2.2993783 2.3044647 2.3227195 2.3254254 2.3995477 :EIG00201: 2.4073148 2.4170533 2.4359380 2.4635460 2.4796463 :EIG00206: 2.4926040 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.504404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.3841 0.0329 1.9978 1.9983 1.9980 0.5140 0.4206 0.5003 0.3682 0.5809 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9774 5.8424 -2.0809 0.0500 -0.5919 0.0050 -0.5836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0905 0.3452 0.1517 0.3655 2.3341 0.6640 0.0279 0.3986 QXX QXY QYY QZZ UP TO R :VZZ001: 0.85279 -0.85508 0.13419 -0.98698 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2429 0.3794 0.1609 1.7510 1.7465 1.7455 0.0658 0.0830 0.0708 0.0779 0.0819 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: 1.8847 -1.6226 4.9477 -0.4350 0.0158 -0.6043 0.0053 -0.5981 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: 0.0474 0.4531 0.2952 0.4568 0.3637 0.4327 0.1556 0.4322 QXX QXY QYY QZZ UP TO R :VZZ002: -4.95498 9.28413 1.94577 3.00921 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.646793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9393 0.0168 0.0040 1.3379 1.3166 1.2848 0.0044 0.0026 0.0014 0.0045 0.0039 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: 1.6701 -0.6261 0.0417 -0.7103 0.0053 -1.2463 0.0014 -1.6336 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: 0.0154 0.3920 3.8976 0.4070 0.0114 0.6111 0.0026 0.5972 QXX QXY QYY QZZ UP TO R :VZZ003: -2.33219 -0.22446 -0.67885 3.01104 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.640781 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6847 3.9347 0.0163 0.0039 1.3083 1.3247 1.3017 0.0037 0.0026 0.0033 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7274 0.0049 -1.2854 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3864 3.8969 0.4101 0.0114 0.6133 0.0026 0.6009 QXX QXY QYY QZZ UP TO R :VZZ004: 0.42495 -0.60562 -1.41795 0.99299 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.893079 :SUM : SUM OF EIGENVALUES = -84.964510526 :XSUM : SUM OF EIGENVALUES = -118.280498077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0866373148 Phidc= 30.4973284239 Eimp-TrlogGimp= -3.25184955426 Tr(Sigma*G)/2-Phidc= -19.4106911091 = 16.8207210127 sum_i Sigma_oo(i)*n(i)/2= 17.4193611297 *n/2= 17.5080905478 :EORB -5.70663843012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.067775396 Ry :2S 001: 2S -43.144577980 Ry :2PP001: 2P* -36.179361729 Ry :2P 001: 2P -35.657697510 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1.700799395 0.343776303 1.665693980 0.000000000 :1S 002: 1S -2844.592188458 Ry :2S 002: 2S -451.577473452 Ry :2PP002: 2P* -425.791645602 Ry :2P 002: 2P -395.426346256 Ry :3S 002: 3S -95.582417545 Ry :3PP002: 3P* -84.716451971 Ry :3P 002: 3P -78.797960698 Ry :3DD002: 3D* -59.776184050 Ry :3D 002: 3D -58.510023681 Ry :4S 002: 4S -18.287571901 Ry :4PP002: 4P* -14.290693851 Ry :4P 002: 4P -13.032847078 Ry :4DD002: 4D* -6.484250694 Ry :4D 002: 4D -6.266102756 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 34.066856964 29.213024357 -17.525694032 0.000000000 :1S 003: 1S -36.458862463 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 39.133620101 -14.548589756 -26.677896603 -24.659046842 :1S 004: 1S -36.456622344 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846608 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.151724 0.000000 9866.125505 9983.277228 :RTO002: 2 491.538906 0.000000 537553.436692 538044.975598 :RTO003: 3 14.969717 0.000000 304.062051 319.031768 :RTO004: 4 14.963860 0.000000 304.063874 319.027734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2650394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5044044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227839 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6467933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6407806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.88721 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2145727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467846 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299738 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434289 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380847 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0378275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0054070 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0040576 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0033045 :DIS : CHARGE DISTANCE ( 0.0378275 for atom 1 spin 1) 0.0107802 :BIG check (qbig,qrms,qtot) 0.126D-01 0.122D-01 0.108D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48342 DISTAN 8.089E-01 % :CHARG: CLM CHARGE /ATOM 91.50240 DISTAN 5.156E-02 % Step History 1 1.8810E-01 3.5290E-01 4.3379E-01 1.0000E+00 2 1.6483E-01 7.1637E-01 9.1004E-01 1.0000E+00 3 2.0000E-01 1.8131E-01 2.4407E-01 1.0000E+00 4 2.0000E-01 3.4608E-01 4.8631E-01 1.0000E+00 5 2.0000E-01 4.6928E-01 5.8742E-01 1.0000E+00 6 2.0000E-01 9.9990E+00 5.9024E-01 1.0000E+00 7 1.7590E-01 1.0010E+00 4.8127E-03 1.0000E+00 8 1.6454E-01 1.0010E+00 2.6808E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 4 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.114903E+00 0.000000E+00 3.422900E-01 6.058207E+00 6.516506E+00 0.000000E+00 2 4.332401E-01 0.000000E+00 7.399939E-02 1.358529E+00 2.287616E+00 0.000000E+00 3 1.613922E-01 0.000000E+00 4.589327E-02 4.310367E-01 6.789652E-01 0.000000E+00 4 2.359221E-02 0.000000E+00 3.336267E-03 1.200682E-01 1.971183E-01 0.000000E+00 5 2.439206E-03 0.000000E+00 5.918685E-04 3.161642E-02 5.479879E-02 0.000000E+00 6 1.171404E-04 0.000000E+00 -8.614488E-05 4.919215E-04 6.110497E-04 0.000000E+00 7 -2.002306E-06 0.000000E+00 4.402184E-01 4.936982E-05 6.481864E-05 0.000000E+00 8 1.875805E-07 0.000000E+00 8.294385E-01 8.013764E-07 1.019174E-06 0.000000E+00 :INFO : / 0.250D+01 0.543D+01 :INFO : Ratio Explained 7.339E-06 Expected diagonalization 4.6007E+00 3.9779E-04 :INFO : Singular value 6.545E+00 Weight 1.000E+00 Projections 6.100E-03 -1.181E-01 :INFO : Singular value 2.284E+00 Weight 1.000E+00 Projections -1.881E-02 2.991E-02 :INFO : Singular value 6.793E-01 Weight 1.000E+00 Projections 1.263E-02 -2.807E-02 :INFO : Singular value 1.965E-01 Weight 1.000E+00 Projections 9.355E-02 -6.776E-02 :INFO : Singular value 5.479E-02 Weight 9.999E-01 Projections 1.024E-01 -1.023E-01 :INFO : Singular value 6.120E-04 Weight 7.030E-01 Projections 1.045E-01 6.313E-03 :INFO : Singular value 6.472E-05 Weight 2.579E-02 Projections 4.906E-03 4.020E-03 :INFO : Singular value 1.019E-06 Weight 6.564E-06 Projections -4.458E-03 3.081E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 2.54 1.069E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.87 1.585E+02 :INFOA : Angle MSEC to MSR1 Cauchy -1.00 :INFO : Bounds 0.159D+00 0.200D+00 0.420D+02 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 6.48 RED 1.001 PRED 0.003 NEXT 0.004 COND 8.18E-01 :INFOA : Angle MSEC to MSR1 Full 8.36 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.304E-04 |PRATT|= 2.350E-01 ANGLE= 50.6 DEGREES :DIRQ : |MSR1|= 9.047E-04 |PRATT|= 1.887E-01 ANGLE= 29.4 DEGREES :DIR : |MSR1|= 1.103E-03 |PRATT|= 3.014E-01 ANGLE= 43.1 DEGREES :MIX : MSR1 REGULARIZATION: 3.98E-04 GREED: 0.159 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2149028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467282 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299896 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434088 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.79764936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.344 -0.512 -6.324 0.000 partial forces :FOR003: 3.ATOM 22.197 -21.737 4.499 0.000 partial forces :FOR004: 4.ATOM 21.112 11.087 13.915 11.365 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.324 0.000 -0.512 partial forces :FCA003: 3.ATOM 4.499 0.000 -21.737 partial forces :FCA004: 4.ATOM 11.087 13.915 11.365 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.323547398 0.000000000 -0.511652980 partial forces :FGL003: 3.ATOM 4.498539216 0.000000000 -21.736532732 partial forces :FGL004: 4.ATOM 11.086914011 13.914678308 11.365374484 partial forces ------- LaVO3.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24596E+00 :EFG001: EFG = 2.81349 *10**21 V / m**2 V20 TOT/SRF= -1.56674 -0.03378 V22 TOT/SRF= 0.58726 0.00853 V22M TOT/SRF= -1.81515 -0.05769 V21 TOT/SRF= -0.59577 -0.00948 V21M TOT/SRF= -0.69803 -0.00771 1.49182 -1.81515 -0.59577 2.81349 0.00000 0.00000 -1.81515 0.31729 -0.69803 0.00000 -0.40689 0.00000 -0.59577 -0.69803 -1.80911 0.00000 0.00000 -2.40659 MAIN DIRECTIONS OF THE EFG 1.0000 0.7057 0.3946 -0.7216 1.0000 0.5192 -0.0199 -0.7976 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.71076 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28498E+00 :EFG002: EFG = -11.35828 *10**21 V / m**2 V20 TOT/SRF= 2.59526 0.00708 V22 TOT/SRF= -3.47037 -0.01300 V22M TOT/SRF= 9.22899 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.96874 9.22899 0.00000 -11.35828 0.00000 0.00000 9.22899 1.97200 0.00000 0.00000 8.36154 0.00000 0.00000 0.00000 2.99675 0.00000 0.00000 2.99675 MAIN DIRECTIONS OF THE EFG 1.0000 0.6923 0.0000 -0.6923 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47232 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71316E+00 :EFG003: EFG = 3.69778 *10**21 V / m**2 V20 TOT/SRF= 3.20237 0.61932 V22 TOT/SRF= -0.81678 0.09238 V22M TOT/SRF= -0.37006 -0.07447 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66567 -0.37006 0.00000 -2.74559 0.00000 0.00000 -0.37006 -1.03211 0.00000 0.00000 -0.95219 0.00000 0.00000 0.00000 3.69778 0.00000 0.00000 3.69778 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2160 0.0000 0.2160 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48500 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72009E+00 :EFG004: EFG = 3.54858 *10**21 V / m**2 V20 TOT/SRF= 1.01565 0.16464 V22 TOT/SRF= 1.18445 0.27329 V22M TOT/SRF= -0.59508 0.06286 V21 TOT/SRF= -2.63352 -0.52654 V21M TOT/SRF= -0.89332 0.01311 0.59807 -0.59508 -2.63352 3.54858 0.00000 0.00000 -0.59508 -1.77084 -0.89332 0.00000 -2.81242 0.00000 -2.63352 -0.89332 1.17277 0.00000 0.00000 -0.73616 MAIN DIRECTIONS OF THE EFG -0.8785 0.7097 -0.7949 -0.0697 1.0000 1.0000 1.0000 0.6932 -0.6287 :ANG004: ANGLE WITH OLD X-AXIS = 129.5 :ETA004: ASYMM. ETA = 0.58510 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 10.060055622 -0.597097054 -10.042320162 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 55.512558680 -50.895385497 22.165376295 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 60.036073633 25.632678048 40.608239830 36.031469735 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463759E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463759E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163097E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163097E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5298257E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5298257E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5291221E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5291221E-03 :DEN : DENSITY INTEGRAL = -30184.88468390 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92513 -0.92513 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28691 -0.28691 :VZERO:v0,v0c,v0x -1.82261 -0.92513 -0.89748 v5,v5c,v5x -1.82261 -0.92513 -0.89748 :VZERY:v0,v0c,v0x -1.21641 -0.28691 -0.92950 v5,v5c,v5x -1.21641 -0.28691 -0.92950 :VZERX:v0,v0c,v0x -1.87292 -0.96204 -0.91088 v5,v5c,v5x -1.87292 -0.96204 -0.91088 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0643 E(BOTTOM)= -4.313 E(TOP)= -3.816 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1560 E(BOTTOM)= -2.543 E(TOP)= -1.768 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6692 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 192 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3567 E(BOTTOM)= -1.178 E(TOP)= 0.465 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5848 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 197 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0145123 -4.0143156 -4.0141387 -4.0139559 -2.1084831 :EIG00006: -2.1075435 -2.1074193 -2.1062687 -2.0922821 -2.0920572 :EIG00011: -2.0910678 -2.0909546 -2.0864188 -2.0859348 -2.0847596 :EIG00016: -2.0844388 -1.6379888 -1.6333307 -1.6292431 -1.6259575 :EIG00021: -0.7243237 -0.6839111 -0.6796104 -0.6668511 -0.6590503 :EIG00026: -0.6554874 -0.6323659 -0.6320950 -0.6278638 -0.6243091 :EIG00031: -0.6125280 -0.6100260 -0.4477039 -0.4431811 -0.4390972 :EIG00036: -0.4358820 -0.4234401 -0.4170070 -0.4142703 -0.4114209 :EIG00041: -0.4092966 -0.3834205 -0.3632038 -0.3605437 0.2391352 :EIG00046: 0.2591849 0.2693145 0.2758630 0.3167731 0.3202029 :EIG00051: 0.3235110 0.3476347 0.3485244 0.3502864 0.3604364 :EIG00056: 0.3676575 0.3752494 0.3760809 0.3824107 0.3831176 :EIG00061: 0.3873477 0.3936695 0.4048247 0.4249997 0.4310430 :EIG00066: 0.4484448 0.4569303 0.4696168 0.4763407 0.4786231 :EIG00071: 0.4962935 0.5069637 0.5124009 0.5146133 0.5180609 :EIG00076: 0.5251233 0.5390421 0.5484490 0.5509063 0.5566067 :EIG00081: 0.7200882 0.7340931 0.7358149 0.7492711 0.8088898 :EIG00086: 0.8094004 0.8239535 0.8351999 0.8427413 0.8462942 :EIG00091: 0.8534751 0.8564191 0.9032531 0.9097325 0.9113138 :EIG00096: 0.9143890 0.9162106 0.9194906 0.9214994 0.9244834 :EIG00101: 0.9290922 0.9312332 0.9327524 0.9334282 0.9339827 :EIG00106: 0.9370574 0.9384265 0.9387119 0.9391740 0.9400868 :EIG00111: 0.9440816 0.9444426 0.9453721 0.9478986 0.9484443 :EIG00116: 0.9493910 0.9509962 0.9523028 0.9542474 0.9549454 :EIG00121: 0.9557356 0.9587037 0.9590634 0.9616592 0.9699042 :EIG00126: 0.9924068 1.0109496 1.0118128 1.0141697 1.0191265 :EIG00131: 1.0460514 1.0770607 1.0814158 1.0966941 1.0993361 :EIG00136: 1.1023646 1.1057206 1.1135164 1.1173789 1.1357955 :EIG00141: 1.1375049 1.1598896 1.1918992 1.1965650 1.2108276 :EIG00146: 1.2232516 1.2261230 1.2334080 1.2415396 1.3762845 :EIG00151: 1.4516284 1.4601413 1.5215674 1.5510118 1.5888220 :EIG00156: 1.6537114 1.6818788 1.6851689 1.6912271 1.7084014 :EIG00161: 1.7188499 1.7302470 1.7471949 1.7597722 1.7712322 :EIG00166: 1.7715591 1.7876662 1.8116850 1.8127215 1.8298367 :EIG00171: 1.8364526 1.8746877 1.8893818 1.9073194 1.9120077 :EIG00176: 1.9460757 1.9612399 1.9657134 1.9959297 2.0036552 :EIG00181: 2.0497648 2.0661889 2.0738171 2.1077907 2.1120096 :EIG00186: 2.1377901 2.1444289 2.1506483 2.1584316 2.2337764 :EIG00191: 2.2434225 2.2467613 2.2660147 2.2719798 2.2883758 :EIG00196: 2.2993811 2.3044672 2.3227229 2.3254313 2.3995492 :EIG00201: 2.4073165 2.4170549 2.4359376 2.4635535 2.4796473 :EIG00206: 2.4926075 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.504612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.3843 0.0329 1.9978 1.9983 1.9980 0.5141 0.4206 0.5003 0.3683 0.5809 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9774 5.8424 -2.0810 0.0500 -0.5919 0.0050 -0.5836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0905 0.3453 0.1517 0.3655 2.3343 0.6640 0.0279 0.3986 QXX QXY QYY QZZ UP TO R :VZZ001: 0.85431 -0.85722 0.13457 -0.98888 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724303 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2429 0.3794 0.1609 1.7509 1.7465 1.7454 0.0658 0.0830 0.0708 0.0779 0.0819 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: 1.8847 -1.6226 4.9477 -0.4350 0.0158 -0.6043 0.0053 -0.5981 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: 0.0474 0.4531 0.2952 0.4568 0.3637 0.4327 0.1556 0.4322 QXX QXY QYY QZZ UP TO R :VZZ002: -4.95461 9.28381 1.94545 3.00917 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.646786 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9393 0.0168 0.0040 1.3379 1.3166 1.2848 0.0044 0.0026 0.0014 0.0045 0.0039 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: 1.6701 -0.6261 0.0417 -0.7103 0.0053 -1.2463 0.0014 -1.6336 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: 0.0154 0.3920 3.8976 0.4070 0.0114 0.6111 0.0026 0.5972 QXX QXY QYY QZZ UP TO R :VZZ003: -2.33267 -0.22444 -0.67946 3.01213 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.640780 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6847 3.9347 0.0163 0.0039 1.3083 1.3247 1.3017 0.0037 0.0026 0.0033 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7273 0.0049 -1.2854 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3864 3.8969 0.4101 0.0114 0.6133 0.0026 0.6009 QXX QXY QYY QZZ UP TO R :VZZ004: 0.42527 -0.60559 -1.41847 0.99320 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.893675 :SUM : SUM OF EIGENVALUES = -84.965070652 :XSUM : SUM OF EIGENVALUES = -118.281737482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0866373148 Phidc= 30.4973284239 Eimp-TrlogGimp= -3.25184955426 Tr(Sigma*G)/2-Phidc= -19.4106911091 = 16.8207210127 sum_i Sigma_oo(i)*n(i)/2= 17.4193611297 *n/2= 17.5080905478 :EORB -5.70663843012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.067883616 Ry :2S 001: 2S -43.144671178 Ry :2PP001: 2P* -36.179457286 Ry :2P 001: 2P -35.657792879 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 3.523432932 0.118420345 3.521442354 0.000000000 :1S 002: 1S -2844.592097706 Ry :2S 002: 2S -451.577387159 Ry :2PP002: 2P* -425.791558304 Ry :2P 002: 2P -395.426259312 Ry :3S 002: 3S -95.582341876 Ry :3PP002: 3P* -84.716375726 Ry :3P 002: 3P -78.797885144 Ry :3DD002: 3D* -59.776106802 Ry :3D 002: 3D -58.509946655 Ry :4S 002: 4S -18.287517318 Ry :4PP002: 4P* -14.290640298 Ry :4P 002: 4P -13.032794920 Ry :4DD002: 4D* -6.484201339 Ry :4D 002: 4D -6.266053865 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 34.072247801 29.184801306 -17.583101061 0.000000000 :1S 003: 1S -36.458869315 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 39.120830229 -14.539184012 -26.669757238 -24.653103961 :1S 004: 1S -36.456608207 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846605 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.152382 0.000000 9866.125813 9983.278196 :RTO002: 2 491.547640 0.000000 537553.432383 538044.980022 :RTO003: 3 14.969560 0.000000 304.062051 319.031611 :RTO004: 4 14.964020 0.000000 304.063861 319.027881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2650603 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5046117 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227694 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6467857 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6407797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.88796 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2149028 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299896 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0375278 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0054814 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0040590 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0032892 :DIS : CHARGE DISTANCE ( 0.0375278 for atom 1 spin 1) 0.0107293 :BIG check (qbig,qrms,qtot) 0.125D-01 0.122D-01 0.107D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48347 DISTAN 8.046E-01 % :CHARG: CLM CHARGE /ATOM 91.50240 DISTAN 5.127E-02 % Step History 1 1.6483E-01 7.1637E-01 9.1004E-01 1.0000E+00 2 2.0000E-01 1.8131E-01 2.4407E-01 1.0000E+00 3 2.0000E-01 3.4608E-01 4.8631E-01 1.0000E+00 4 2.0000E-01 4.6928E-01 5.8742E-01 1.0000E+00 5 2.0000E-01 9.9990E+00 5.9024E-01 1.0000E+00 6 1.7590E-01 1.0010E+00 4.8127E-03 1.0000E+00 7 1.6454E-01 1.0008E+00 2.6808E-03 1.0000E+00 8 1.5900E-01 1.0008E+00 3.5733E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 5 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.529891E+00 0.000000E+00 7.380980E-02 7.148934E+00 8.509123E+00 0.000000E+00 2 2.502102E-01 0.000000E+00 4.405761E-02 5.005029E-01 7.965687E-01 0.000000E+00 3 5.387941E-02 1.125992E-02 3.373697E-04 2.019272E-01 3.606907E-01 0.000000E+00 4 5.387941E-02 -1.125992E-02 -2.274028E-03 1.093317E-01 1.554169E-01 0.000000E+00 5 2.002245E-03 0.000000E+00 -2.892631E-03 3.834623E-02 6.695154E-02 0.000000E+00 6 1.382954E-04 0.000000E+00 6.699521E-01 7.650550E-04 1.013218E-03 0.000000E+00 7 -2.532800E-06 0.000000E+00 5.708959E-01 1.920965E-04 2.330903E-04 0.000000E+00 8 3.550544E-08 0.000000E+00 5.361117E-01 5.404657E-07 6.919944E-07 0.000000E+00 :INFO : / 0.235D+01 0.467D+01 :INFO : Ratio Explained 1.981E-05 Expected diagonalization 1.6599E-06 2.5000E-04 :INFO : Singular value 8.667E+00 Weight 1.000E+00 Projections 9.986E-03 -1.028E-01 :INFO : Singular value 7.948E-01 Weight 1.000E+00 Projections -1.373E-02 -5.451E-02 :INFO : Singular value 3.593E-01 Weight 1.000E+00 Projections 3.635E-02 3.600E-02 :INFO : Singular value 1.537E-01 Weight 1.000E+00 Projections 1.104E-01 4.089E-03 :INFO : Singular value 6.687E-02 Weight 1.000E+00 Projections 1.405E-01 -1.081E-01 :INFO : Singular value 1.014E-03 Weight 9.427E-01 Projections 2.212E-03 -4.773E-02 :INFO : Singular value 2.329E-04 Weight 4.647E-01 Projections -3.510E-03 -6.887E-02 :INFO : Singular value 6.920E-07 Weight 7.661E-06 Projections -1.084E-03 -2.036E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 1.56 1.284E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.75 7.729E+01 :INFOA : Angle MSEC to MSR1 Cauchy -1.00 :INFO : Bounds 0.157D+00 0.200D+00 0.358D+02 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 5.96 RED 0.995 PRED 0.004 NEXT 0.004 COND 1.08E+00 :INFOA : Angle MSEC to MSR1 Full 18.90 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.741E-04 |PRATT|= 2.149E-01 ANGLE= 68.9 DEGREES :DIRQ : |MSR1|= 2.758E-04 |PRATT|= 1.876E-01 ANGLE= 121.2 DEGREES :DIR : |MSR1|= 3.261E-04 |PRATT|= 2.853E-01 ANGLE= 98.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.157 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2149149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299713 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434195 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.79718137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.538 -0.479 -6.521 0.000 partial forces :FOR003: 3.ATOM 22.189 -21.711 4.582 0.000 partial forces :FOR004: 4.ATOM 21.138 11.093 13.938 11.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.521 0.000 -0.479 partial forces :FCA003: 3.ATOM 4.582 0.000 -21.711 partial forces :FCA004: 4.ATOM 11.093 13.938 11.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.520877808 0.000000000 -0.478676709 partial forces :FGL003: 3.ATOM 4.582275234 0.000000000 -21.710584191 partial forces :FGL004: 4.ATOM 11.093494036 13.938482592 11.378365774 partial forces ------- LaVO3.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24595E+00 :EFG001: EFG = 2.81503 *10**21 V / m**2 V20 TOT/SRF= -1.56747 -0.03378 V22 TOT/SRF= 0.58754 0.00854 V22M TOT/SRF= -1.81622 -0.05769 V21 TOT/SRF= -0.59626 -0.00949 V21M TOT/SRF= -0.69817 -0.00771 1.49252 -1.81622 -0.59626 2.81503 0.00000 0.00000 -1.81622 0.31744 -0.69817 0.00000 -0.40726 0.00000 -0.59626 -0.69817 -1.80996 0.00000 0.00000 -2.40777 MAIN DIRECTIONS OF THE EFG 1.0000 0.7057 0.3947 -0.7216 1.0000 0.5192 -0.0200 -0.7977 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.71066 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28498E+00 :EFG002: EFG = -11.35881 *10**21 V / m**2 V20 TOT/SRF= 2.59543 0.00708 V22 TOT/SRF= -3.47043 -0.01300 V22M TOT/SRF= 9.22943 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.96891 9.22943 0.00000 -11.35881 0.00000 0.00000 9.22943 1.97196 0.00000 0.00000 8.36186 0.00000 0.00000 0.00000 2.99695 0.00000 0.00000 2.99695 MAIN DIRECTIONS OF THE EFG 1.0000 0.6923 0.0000 -0.6923 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47231 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71316E+00 :EFG003: EFG = 3.69939 *10**21 V / m**2 V20 TOT/SRF= 3.20376 0.61935 V22 TOT/SRF= -0.81671 0.09239 V22M TOT/SRF= -0.37015 -0.07447 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66641 -0.37015 0.00000 -2.74637 0.00000 0.00000 -0.37015 -1.03298 0.00000 0.00000 -0.95301 0.00000 0.00000 0.00000 3.69939 0.00000 0.00000 3.69939 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2160 0.0000 0.2160 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48477 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72010E+00 :EFG004: EFG = 3.55016 *10**21 V / m**2 V20 TOT/SRF= 1.01597 0.16464 V22 TOT/SRF= 1.18509 0.27331 V22M TOT/SRF= -0.59509 0.06286 V21 TOT/SRF= -2.63471 -0.52657 V21M TOT/SRF= -0.89329 0.01312 0.59852 -0.59509 -2.63471 3.55016 0.00000 0.00000 -0.59509 -1.77165 -0.89329 0.00000 -2.81321 0.00000 -2.63471 -0.89329 1.17314 0.00000 0.00000 -0.73695 MAIN DIRECTIONS OF THE EFG -0.8786 0.7097 -0.7949 -0.0696 1.0000 1.0000 1.0000 0.6932 -0.6288 :ANG004: ANGLE WITH OLD X-AXIS = 129.5 :ETA004: ASYMM. ETA = 0.58484 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.269396828 -0.603831215 -9.249708396 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 55.446651335 -50.866991812 22.065363995 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 59.995147561 25.631630132 40.577419630 35.998753920 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463784E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463784E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163207E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163207E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297681E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297681E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5290699E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5290699E-03 :DEN : DENSITY INTEGRAL = -30184.88123373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92514 -0.92514 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28691 -0.28691 :VZERO:v0,v0c,v0x -1.82261 -0.92514 -0.89748 v5,v5c,v5x -1.82261 -0.92514 -0.89748 :VZERY:v0,v0c,v0x -1.21641 -0.28691 -0.92950 v5,v5c,v5x -1.21641 -0.28691 -0.92950 :VZERX:v0,v0c,v0x -1.87292 -0.96204 -0.91088 v5,v5c,v5x -1.87292 -0.96204 -0.91088 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0643 E(BOTTOM)= -4.313 E(TOP)= -3.816 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1560 E(BOTTOM)= -2.543 E(TOP)= -1.768 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6693 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3567 E(BOTTOM)= -1.178 E(TOP)= 0.465 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 92 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5848 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 199 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0145105 -4.0143138 -4.0141369 -4.0139541 -2.1084861 :EIG00006: -2.1075465 -2.1074222 -2.1062718 -2.0922795 -2.0920548 :EIG00011: -2.0910652 -2.0909520 -2.0864145 -2.0859305 -2.0847552 :EIG00016: -2.0844345 -1.6379955 -1.6333374 -1.6292499 -1.6259643 :EIG00021: -0.7243256 -0.6839105 -0.6796096 -0.6668509 -0.6590477 :EIG00026: -0.6554858 -0.6323674 -0.6320963 -0.6278614 -0.6243104 :EIG00031: -0.6125252 -0.6100278 -0.4477077 -0.4431848 -0.4391012 :EIG00036: -0.4358860 -0.4234448 -0.4170113 -0.4142746 -0.4114255 :EIG00041: -0.4093002 -0.3834243 -0.3632079 -0.3605480 0.2391339 :EIG00046: 0.2591821 0.2693143 0.2758644 0.3167726 0.3201994 :EIG00051: 0.3235075 0.3476339 0.3485247 0.3502848 0.3604360 :EIG00056: 0.3676585 0.3752510 0.3760815 0.3824109 0.3831166 :EIG00061: 0.3873471 0.3936702 0.4048246 0.4250041 0.4310446 :EIG00066: 0.4484476 0.4569329 0.4696192 0.4763443 0.4786243 :EIG00071: 0.4962963 0.5069655 0.5124032 0.5146113 0.5180583 :EIG00076: 0.5251221 0.5390419 0.5484489 0.5509065 0.5566062 :EIG00081: 0.7200875 0.7340949 0.7358157 0.7492724 0.8088889 :EIG00086: 0.8094021 0.8239540 0.8352014 0.8427425 0.8462955 :EIG00091: 0.8534736 0.8564188 0.9032506 0.9097288 0.9113146 :EIG00096: 0.9143870 0.9162065 0.9194800 0.9214894 0.9244736 :EIG00101: 0.9290817 0.9312234 0.9327417 0.9334194 0.9339742 :EIG00106: 0.9370456 0.9384160 0.9387008 0.9391625 0.9400751 :EIG00111: 0.9440722 0.9444311 0.9453612 0.9478871 0.9484334 :EIG00116: 0.9493800 0.9509858 0.9522906 0.9542360 0.9549334 :EIG00121: 0.9557238 0.9586930 0.9590521 0.9616475 0.9698961 :EIG00126: 0.9924012 1.0109492 1.0118105 1.0141660 1.0191249 :EIG00131: 1.0460501 1.0770601 1.0814154 1.0966930 1.0993352 :EIG00136: 1.1023635 1.1057197 1.1135153 1.1173772 1.1357956 :EIG00141: 1.1375040 1.1598886 1.1918976 1.1965633 1.2108252 :EIG00146: 1.2232494 1.2261208 1.2334057 1.2415376 1.3762842 :EIG00151: 1.4516282 1.4601402 1.5215669 1.5510126 1.5888222 :EIG00156: 1.6537116 1.6818784 1.6851681 1.6912274 1.7084015 :EIG00161: 1.7188507 1.7302466 1.7471948 1.7597720 1.7712310 :EIG00166: 1.7715590 1.7876665 1.8116846 1.8127210 1.8298367 :EIG00171: 1.8364524 1.8746884 1.8893815 1.9073197 1.9120077 :EIG00176: 1.9460761 1.9612403 1.9657140 1.9959307 2.0036563 :EIG00181: 2.0497648 2.0661890 2.0738168 2.1077909 2.1120103 :EIG00186: 2.1377897 2.1444296 2.1506491 2.1584323 2.2337768 :EIG00191: 2.2434223 2.2467611 2.2660152 2.2719805 2.2883756 :EIG00196: 2.2993815 2.3044677 2.3227237 2.3254312 2.3995498 :EIG00201: 2.4073169 2.4170554 2.4359381 2.4635531 2.4796479 :EIG00206: 2.4926070 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.504605 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.3842 0.0329 1.9978 1.9983 1.9980 0.5141 0.4206 0.5003 0.3683 0.5809 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9774 5.8424 -2.0810 0.0500 -0.5919 0.0050 -0.5836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0905 0.3450 0.1517 0.3654 2.3342 0.6641 0.0279 0.3985 QXX QXY QYY QZZ UP TO R :VZZ001: 0.85411 -0.85678 0.13438 -0.98849 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2429 0.3794 0.1609 1.7510 1.7465 1.7455 0.0658 0.0830 0.0708 0.0779 0.0819 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: 1.8847 -1.6226 4.9478 -0.4350 0.0158 -0.6043 0.0053 -0.5981 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: 0.0474 0.4531 0.2952 0.4567 0.3637 0.4327 0.1556 0.4322 QXX QXY QYY QZZ UP TO R :VZZ002: -4.95477 9.28387 1.94551 3.00927 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.646783 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9393 0.0168 0.0040 1.3379 1.3166 1.2848 0.0044 0.0026 0.0014 0.0045 0.0039 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: 1.6701 -0.6261 0.0417 -0.7103 0.0053 -1.2463 0.0014 -1.6336 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: 0.0154 0.3918 3.8976 0.4070 0.0114 0.6111 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ003: -2.33256 -0.22442 -0.67934 3.01189 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.640762 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6846 3.9347 0.0163 0.0039 1.3083 1.3247 1.3017 0.0037 0.0026 0.0033 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7273 0.0049 -1.2854 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3863 3.8969 0.4101 0.0114 0.6133 0.0026 0.6009 QXX QXY QYY QZZ UP TO R :VZZ004: 0.42521 -0.60558 -1.41839 0.99318 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.893657 :SUM : SUM OF EIGENVALUES = -84.965158980 :XSUM : SUM OF EIGENVALUES = -118.281785945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0866373148 Phidc= 30.4973284239 Eimp-TrlogGimp= -3.25184955426 Tr(Sigma*G)/2-Phidc= -19.4106911091 = 16.8207210127 sum_i Sigma_oo(i)*n(i)/2= 17.4193611297 *n/2= 17.5080905478 :EORB -5.70663843012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.067892695 Ry :2S 001: 2S -43.144667144 Ry :2PP001: 2P* -36.179454615 Ry :2P 001: 2P -35.657790112 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 2.823888335 0.121115021 2.821289861 0.000000000 :1S 002: 1S -2844.592110720 Ry :2S 002: 2S -451.577402329 Ry :2PP002: 2P* -425.791572999 Ry :2P 002: 2P -395.426274175 Ry :3S 002: 3S -95.582360748 Ry :3PP002: 3P* -84.716394433 Ry :3P 002: 3P -78.797903979 Ry :3DD002: 3D* -59.776125208 Ry :3D 002: 3D -58.509965115 Ry :4S 002: 4S -18.287535276 Ry :4PP002: 4P* -14.290657979 Ry :4P 002: 4P -13.032812301 Ry :4DD002: 4D* -6.484217913 Ry :4D 002: 4D -6.266070325 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 34.051407300 29.174215169 -17.560282126 0.000000000 :1S 003: 1S -36.458869030 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 39.108048099 -14.538644302 -26.660608983 -24.643035053 :1S 004: 1S -36.456624774 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846606 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.151972 0.000000 9866.125987 9983.277960 :RTO002: 2 491.544109 0.000000 537553.432260 538044.976369 :RTO003: 3 14.969681 0.000000 304.062073 319.031754 :RTO004: 4 14.963765 0.000000 304.063891 319.027656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2650221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5046047 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228399 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6467831 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6407619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.88803 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2149149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299713 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434195 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0375587 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0054264 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0040545 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0032875 :DIS : CHARGE DISTANCE ( 0.0375587 for atom 1 spin 1) 0.0107229 :BIG check (qbig,qrms,qtot) 0.125D-01 0.122D-01 0.107D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48348 DISTAN 8.042E-01 % :CHARG: CLM CHARGE /ATOM 91.50240 DISTAN 5.131E-02 % Step History 1 2.0000E-01 1.8131E-01 2.4407E-01 1.0000E+00 2 2.0000E-01 3.4608E-01 4.8631E-01 1.0000E+00 3 2.0000E-01 4.6928E-01 5.8742E-01 1.0000E+00 4 2.0000E-01 9.9990E+00 5.9024E-01 1.0000E+00 5 1.7590E-01 1.0010E+00 4.8127E-03 1.0000E+00 6 1.6454E-01 1.0008E+00 2.6808E-03 1.0000E+00 7 1.5900E-01 9.9452E-01 3.5733E-03 1.0000E+00 8 1.5662E-01 9.9452E-01 4.1939E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 6 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.395954E+00 0.000000E+00 4.451595E-02 6.302388E+00 7.542818E+00 0.000000E+00 2 5.883409E-01 0.000000E+00 2.561288E-04 1.016988E+00 1.760244E+00 0.000000E+00 3 2.390659E-01 0.000000E+00 -2.211926E-03 3.974973E-01 6.079441E-01 0.000000E+00 4 5.971965E-02 0.000000E+00 -2.775404E-03 1.964981E-01 3.058429E-01 0.000000E+00 5 1.921531E-02 0.000000E+00 5.667038E-01 6.800948E-02 5.403126E-02 0.000000E+00 6 -1.171679E-03 0.000000E+00 4.874007E-01 1.854732E-02 3.014392E-02 0.000000E+00 7 -2.467493E-06 0.000000E+00 4.815670E-01 7.028768E-05 9.658872E-05 0.000000E+00 8 -1.238652E-07 0.000000E+00 7.256655E-01 1.032998E-06 1.689718E-06 0.000000E+00 :INFO : / 0.216D+01 0.451D+01 :INFO : Ratio Explained 1.051E-05 Expected diagonalization 2.1904E+00 2.5000E-04 :INFO : Singular value 7.694E+00 Weight 1.000E+00 Projections -2.662E-03 -1.082E-01 :INFO : Singular value 1.759E+00 Weight 1.000E+00 Projections 7.533E-02 -1.961E-02 :INFO : Singular value 6.117E-01 Weight 1.000E+00 Projections 9.652E-02 2.808E-02 :INFO : Singular value 3.048E-01 Weight 1.000E+00 Projections 1.100E-01 4.193E-02 :INFO : Singular value 5.334E-02 Weight 1.000E+00 Projections 3.127E-03 2.664E-02 :INFO : Singular value 2.989E-02 Weight 9.999E-01 Projections -2.363E-03 -1.066E-01 :INFO : Singular value 9.654E-05 Weight 1.298E-01 Projections 1.470E-03 -2.022E-02 :INFO : Singular value 1.690E-06 Weight 4.568E-05 Projections 1.568E-03 7.224E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 166.28 2.332E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 7.85 2.743E-01 :INFOA : Angle MSEC to MSR1 Cauchy -0.93 :INFO : Bounds 0.156D+00 0.200D+00 0.344D+02 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 5.65 RED 1.000 PRED 0.004 NEXT 0.004 COND 9.62E-01 :INFOA : Angle MSEC to MSR1 Full 4.18 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.102E-03 |PRATT|= 2.037E-01 ANGLE= 160.4 DEGREES :DIRQ : |MSR1|= 1.749E-03 |PRATT|= 1.878E-01 ANGLE= 158.6 DEGREES :DIR : |MSR1|= 2.067E-03 |PRATT|= 2.771E-01 ANGLE= 154.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.156 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2143384 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5468717 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299651 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434067 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.79720084 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.447 -0.483 -6.428 0.000 partial forces :FOR003: 3.ATOM 22.156 -21.693 4.505 0.000 partial forces :FOR004: 4.ATOM 21.111 11.093 13.917 11.356 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.428 0.000 -0.483 partial forces :FCA003: 3.ATOM 4.505 0.000 -21.693 partial forces :FCA004: 4.ATOM 11.093 13.917 11.356 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.428418535 0.000000000 -0.482716194 partial forces :FGL003: 3.ATOM 4.505081869 0.000000000 -21.692776643 partial forces :FGL004: 4.ATOM 11.092985830 13.916810647 11.355718867 partial forces ------- LaVO3.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24599E+00 :EFG001: EFG = 2.82691 *10**21 V / m**2 V20 TOT/SRF= -1.57352 -0.03390 V22 TOT/SRF= 0.58958 0.00856 V22M TOT/SRF= -1.82437 -0.05784 V21 TOT/SRF= -0.59858 -0.00953 V21M TOT/SRF= -0.70023 -0.00775 1.49805 -1.82437 -0.59858 2.82691 0.00000 0.00000 -1.82437 0.31889 -0.70023 0.00000 -0.41000 0.00000 -0.59858 -0.70023 -1.81695 0.00000 0.00000 -2.41692 MAIN DIRECTIONS OF THE EFG 1.0000 0.7058 0.3949 -0.7218 1.0000 0.5193 -0.0201 -0.7980 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.70993 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28494E+00 :EFG002: EFG = -11.35862 *10**21 V / m**2 V20 TOT/SRF= 2.59567 0.00708 V22 TOT/SRF= -3.47065 -0.01300 V22M TOT/SRF= 9.22899 0.02733 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.96926 9.22899 0.00000 -11.35862 0.00000 0.00000 9.22899 1.97204 0.00000 0.00000 8.36140 0.00000 0.00000 0.00000 2.99722 0.00000 0.00000 2.99722 MAIN DIRECTIONS OF THE EFG 1.0000 0.6923 0.0000 -0.6923 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47226 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71314E+00 :EFG003: EFG = 3.69747 *10**21 V / m**2 V20 TOT/SRF= 3.20210 0.61926 V22 TOT/SRF= -0.81787 0.09236 V22M TOT/SRF= -0.37089 -0.07449 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66660 -0.37089 0.00000 -2.74677 0.00000 0.00000 -0.37089 -1.03087 0.00000 0.00000 -0.95070 0.00000 0.00000 0.00000 3.69747 0.00000 0.00000 3.69747 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2161 0.0000 0.2161 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48576 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72009E+00 :EFG004: EFG = 3.54841 *10**21 V / m**2 V20 TOT/SRF= 1.01564 0.16464 V22 TOT/SRF= 1.18425 0.27323 V22M TOT/SRF= -0.59579 0.06286 V21 TOT/SRF= -2.63342 -0.52648 V21M TOT/SRF= -0.89411 0.01309 0.59787 -0.59579 -2.63342 3.54841 0.00000 0.00000 -0.59579 -1.77064 -0.89411 0.00000 -2.81338 0.00000 -2.63342 -0.89411 1.17277 0.00000 0.00000 -0.73503 MAIN DIRECTIONS OF THE EFG -0.8784 0.7098 -0.7949 -0.0697 1.0000 1.0000 1.0000 0.6932 -0.6286 :ANG004: ANGLE WITH OLD X-AXIS = 129.5 :ETA004: ASYMM. ETA = 0.58571 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 8.706828674 -0.534448127 -8.690410276 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 55.340938127 -50.767963091 22.028012991 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 59.885678838 25.583308109 40.488512067 35.950928593 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463876E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463876E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163094E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163094E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297912E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297912E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5291354E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5291354E-03 :DEN : DENSITY INTEGRAL = -30184.88026727 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92513 -0.92513 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28686 -0.28686 :VZERO:v0,v0c,v0x -1.82259 -0.92513 -0.89747 v5,v5c,v5x -1.82259 -0.92513 -0.89747 :VZERY:v0,v0c,v0x -1.21636 -0.28686 -0.92950 v5,v5c,v5x -1.21636 -0.28686 -0.92950 :VZERX:v0,v0c,v0x -1.87288 -0.96200 -0.91088 v5,v5c,v5x -1.87288 -0.96200 -0.91088 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0642 E(BOTTOM)= -4.312 E(TOP)= -3.816 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1559 E(BOTTOM)= -2.543 E(TOP)= -1.768 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6693 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 190 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3567 E(BOTTOM)= -1.178 E(TOP)= 0.465 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 102 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5848 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 197 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0144099 -4.0142132 -4.0140363 -4.0138535 -2.1084373 :EIG00006: -2.1074975 -2.1073729 -2.1062227 -2.0921742 -2.0919496 :EIG00011: -2.0909585 -2.0908466 -2.0862828 -2.0857995 -2.0846229 :EIG00016: -2.0843020 -1.6380312 -1.6333732 -1.6292858 -1.6260003 :EIG00021: -0.7243348 -0.6839272 -0.6796281 -0.6668691 -0.6590741 :EIG00026: -0.6555092 -0.6323759 -0.6321058 -0.6278852 -0.6243180 :EIG00031: -0.6125473 -0.6100322 -0.4477365 -0.4432181 -0.4391344 :EIG00036: -0.4359199 -0.4234780 -0.4170438 -0.4143055 -0.4114583 :EIG00041: -0.4093331 -0.3834533 -0.3632359 -0.3605755 0.2391351 :EIG00046: 0.2591898 0.2693150 0.2758581 0.3167819 0.3202245 :EIG00051: 0.3235325 0.3476317 0.3485167 0.3502796 0.3604345 :EIG00056: 0.3676503 0.3752378 0.3760710 0.3824064 0.3831082 :EIG00061: 0.3873419 0.3936590 0.4048132 0.4249826 0.4310283 :EIG00066: 0.4484280 0.4569103 0.4695969 0.4763160 0.4786064 :EIG00071: 0.4962717 0.5069447 0.5123805 0.5146076 0.5180559 :EIG00076: 0.5251147 0.5390283 0.5484348 0.5508906 0.5565957 :EIG00081: 0.7201275 0.7341675 0.7358820 0.7493489 0.8089411 :EIG00086: 0.8094654 0.8239915 0.8352771 0.8428167 0.8463709 :EIG00091: 0.8535065 0.8564799 0.9032778 0.9097278 0.9113919 :EIG00096: 0.9144158 0.9162173 0.9194478 0.9214620 0.9244422 :EIG00101: 0.9290539 0.9312010 0.9327138 0.9334035 0.9339630 :EIG00106: 0.9370143 0.9383892 0.9386735 0.9391333 0.9400420 :EIG00111: 0.9440576 0.9444063 0.9453376 0.9478569 0.9484066 :EIG00116: 0.9493466 0.9509571 0.9522566 0.9542036 0.9548994 :EIG00121: 0.9556916 0.9586625 0.9590185 0.9616140 0.9698653 :EIG00126: 0.9923746 1.0109823 1.0117931 1.0141430 1.0191140 :EIG00131: 1.0460200 1.0770748 1.0814013 1.0966674 1.0993278 :EIG00136: 1.1023993 1.1057141 1.1135325 1.1173608 1.1358168 :EIG00141: 1.1375216 1.1598818 1.1918672 1.1965318 1.2108009 :EIG00146: 1.2232227 1.2260957 1.2333812 1.2415066 1.3762691 :EIG00151: 1.4516099 1.4601218 1.5215496 1.5509966 1.5888053 :EIG00156: 1.6537214 1.6818698 1.6851534 1.6912057 1.7083981 :EIG00161: 1.7188467 1.7302283 1.7471800 1.7597747 1.7712330 :EIG00166: 1.7715518 1.7876672 1.8116710 1.8127079 1.8298321 :EIG00171: 1.8364491 1.8746751 1.8893694 1.9073104 1.9120054 :EIG00176: 1.9460630 1.9612354 1.9657088 1.9959208 2.0036465 :EIG00181: 2.0497669 2.0661850 2.0738026 2.1077900 2.1120197 :EIG00186: 2.1377704 2.1444307 2.1506454 2.1584306 2.2337632 :EIG00191: 2.2434040 2.2467540 2.2660054 2.2719655 2.2883647 :EIG00196: 2.2993707 2.3044564 2.3227107 2.3254168 2.3995401 :EIG00201: 2.4073088 2.4170454 2.4359335 2.4635349 2.4796426 :EIG00206: 2.4925992 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.504127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.3838 0.0329 1.9978 1.9983 1.9980 0.5140 0.4206 0.5002 0.3682 0.5808 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9773 5.8424 -2.0809 0.0500 -0.5919 0.0050 -0.5837 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0905 0.3452 0.1517 0.3655 2.3338 0.6641 0.0279 0.3985 QXX QXY QYY QZZ UP TO R :VZZ001: 0.85112 -0.85299 0.13433 -0.98545 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2429 0.3794 0.1609 1.7510 1.7465 1.7455 0.0658 0.0830 0.0708 0.0779 0.0819 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: 1.8847 -1.6226 4.9477 -0.4350 0.0158 -0.6043 0.0053 -0.5981 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: 0.0474 0.4531 0.2952 0.4568 0.3637 0.4327 0.1556 0.4322 QXX QXY QYY QZZ UP TO R :VZZ002: -4.95513 9.28398 1.94662 3.00851 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.646876 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9394 0.0168 0.0040 1.3379 1.3166 1.2849 0.0044 0.0026 0.0014 0.0045 0.0039 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: 1.6701 -0.6261 0.0417 -0.7103 0.0053 -1.2463 0.0014 -1.6336 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: 0.0154 0.3919 3.8977 0.4069 0.0114 0.6111 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ003: -2.33168 -0.22450 -0.67835 3.01003 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.640800 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6847 3.9347 0.0163 0.0039 1.3083 1.3247 1.3017 0.0037 0.0026 0.0033 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7274 0.0049 -1.2855 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3863 3.8969 0.4101 0.0114 0.6134 0.0026 0.6009 QXX QXY QYY QZZ UP TO R :VZZ004: 0.42446 -0.60559 -1.41722 0.99277 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.892352 :SUM : SUM OF EIGENVALUES = -84.964629554 :XSUM : SUM OF EIGENVALUES = -118.280305655 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0866373148 Phidc= 30.4973284239 Eimp-TrlogGimp= -3.25184955426 Tr(Sigma*G)/2-Phidc= -19.4106911091 = 16.8207210127 sum_i Sigma_oo(i)*n(i)/2= 17.4193611297 *n/2= 17.5080905478 :EORB -5.70663843012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.067796520 Ry :2S 001: 2S -43.144551609 Ry :2PP001: 2P* -36.179341056 Ry :2P 001: 2P -35.657676418 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 2.317778317 0.063631238 2.316904701 0.000000000 :1S 002: 1S -2844.592151643 Ry :2S 002: 2S -451.577439021 Ry :2PP002: 2P* -425.791610383 Ry :2P 002: 2P -395.426311300 Ry :3S 002: 3S -95.582393491 Ry :3PP002: 3P* -84.716427367 Ry :3P 002: 3P -78.797936765 Ry :3DD002: 3D* -59.776158360 Ry :3D 002: 3D -58.509998210 Ry :4S 002: 4S -18.287568607 Ry :4PP002: 4P* -14.290691558 Ry :4P 002: 4P -13.032846155 Ry :4DD002: 4D* -6.484252274 Ry :4D 002: 4D -6.266104766 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 34.018859160 29.143011830 -17.549006810 0.000000000 :1S 003: 1S -36.458930230 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 39.075652853 -14.522917439 -26.634138327 -24.629538983 :1S 004: 1S -36.456630252 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846606 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.151305 0.000000 9866.126221 9983.277526 :RTO002: 2 491.539165 0.000000 537553.432641 538044.971806 :RTO003: 3 14.969758 0.000000 304.062097 319.031855 :RTO004: 4 14.963971 0.000000 304.063889 319.027860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2649272 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5041273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228117 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6468757 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6408003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.88659 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2143384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5468717 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299651 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434067 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0381238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0054477 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0042079 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0033315 :DIS : CHARGE DISTANCE ( 0.0381238 for atom 1 spin 1) 0.0108885 :BIG check (qbig,qrms,qtot) 0.127D-01 0.123D-01 0.109D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48332 DISTAN 8.138E-01 % :CHARG: CLM CHARGE /ATOM 91.50240 DISTAN 5.193E-02 % Step History 1 2.0000E-01 3.4608E-01 4.8631E-01 1.0000E+00 2 2.0000E-01 4.6928E-01 5.8742E-01 1.0000E+00 3 2.0000E-01 9.9990E+00 5.9024E-01 1.0000E+00 4 1.7590E-01 1.0010E+00 4.8127E-03 1.0000E+00 5 1.6454E-01 1.0008E+00 2.6808E-03 1.0000E+00 6 1.5900E-01 9.9452E-01 3.5733E-03 1.0000E+00 7 1.5662E-01 1.0001E+00 4.1939E-03 1.0000E+00 8 1.5551E-01 1.0001E+00 4.3631E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 7 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.760258E+00 0.000000E+00 6.710573E-03 7.632455E+00 1.039293E+01 0.000000E+00 2 1.506726E-01 0.000000E+00 4.475454E-03 2.233823E-01 3.793646E-01 0.000000E+00 3 3.108404E-02 0.000000E+00 3.980777E-03 7.614868E-02 9.095601E-02 0.000000E+00 4 1.636005E-02 0.000000E+00 5.244524E-01 3.704481E-02 4.792434E-02 9.720801E-03 5 2.329769E-03 0.000000E+00 6.845110E-01 2.714307E-02 4.792434E-02 -9.720801E-03 6 1.042150E-05 2.998203E-05 6.149657E-01 3.733762E-03 1.235486E-04 0.000000E+00 7 1.042150E-05 -2.998203E-05 5.735597E-01 9.029434E-05 2.528277E-06 0.000000E+00 8 -5.078157E-08 0.000000E+00 5.480691E-01 2.339585E-06 1.503605E-03 0.000000E+00 :INFO : / 0.192D+01 0.277D+01 :INFO : Ratio Explained 1.296E-05 Expected diagonalization 2.8931E-06 2.5000E-04 :INFO : Singular value 1.062E+01 Weight 1.000E+00 Projections 6.506E-02 -9.771E-02 :INFO : Singular value 3.791E-01 Weight 1.000E+00 Projections 9.611E-02 -3.928E-02 :INFO : Singular value 9.530E-02 Weight 1.000E+00 Projections 1.096E-01 -5.376E-02 :INFO : Singular value 5.369E-02 Weight 1.000E+00 Projections 5.237E-03 -4.407E-02 :INFO : Singular value 4.341E-02 Weight 1.000E+00 Projections -2.906E-03 -5.987E-02 :INFO : Singular value 1.446E-03 Weight 9.710E-01 Projections 3.077E-03 7.463E-02 :INFO : Singular value 1.234E-04 Weight 1.958E-01 Projections 1.066E-02 -2.774E-02 :INFO : Singular value 2.525E-06 Weight 1.020E-04 Projections -1.441E-02 -2.140E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 176.39 2.513E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 1.55 8.181E+00 :INFOA : Angle MSEC to MSR1 Cauchy -1.00 :INFO : Bounds 0.154D+00 0.200D+00 0.338D+02 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 5.34 RED 1.012 PRED 0.004 NEXT 0.004 COND 1.33E+00 :INFOA : Angle MSEC to MSR1 Full 1.96 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.263E-03 |PRATT|= 1.949E-01 ANGLE= 18.0 DEGREES :DIRQ : |MSR1|= 2.053E-03 |PRATT|= 1.901E-01 ANGLE= 26.0 DEGREES :DIR : |MSR1|= 2.410E-03 |PRATT|= 2.723E-01 ANGLE= 27.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.154 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2149980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299649 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434187 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.79820294 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.391 -0.471 -6.374 0.000 partial forces :FOR003: 3.ATOM 22.084 -21.625 4.479 0.000 partial forces :FOR004: 4.ATOM 21.034 11.060 13.854 11.321 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.374 0.000 -0.471 partial forces :FCA003: 3.ATOM 4.479 0.000 -21.625 partial forces :FCA004: 4.ATOM 11.060 13.854 11.321 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.373505575 0.000000000 -0.470816889 partial forces :FGL003: 3.ATOM 4.479006181 0.000000000 -21.624951261 partial forces :FGL004: 4.ATOM 11.060390670 13.854373740 11.321389610 partial forces ------- LaVO3.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24594E+00 :EFG001: EFG = 2.81694 *10**21 V / m**2 V20 TOT/SRF= -1.56825 -0.03379 V22 TOT/SRF= 0.58834 0.00855 V22M TOT/SRF= -1.81750 -0.05771 V21 TOT/SRF= -0.59646 -0.00949 V21M TOT/SRF= -0.69812 -0.00770 1.49377 -1.81750 -0.59646 2.81694 0.00000 0.00000 -1.81750 0.31709 -0.69812 0.00000 -0.40818 0.00000 -0.59646 -0.69812 -1.81086 0.00000 0.00000 -2.40877 MAIN DIRECTIONS OF THE EFG 1.0000 0.7054 0.3947 -0.7214 1.0000 0.5193 -0.0201 -0.7977 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.71020 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28499E+00 :EFG002: EFG = -11.35887 *10**21 V / m**2 V20 TOT/SRF= 2.59555 0.00709 V22 TOT/SRF= -3.46986 -0.01300 V22M TOT/SRF= 9.22963 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.96840 9.22963 0.00000 -11.35887 0.00000 0.00000 9.22963 1.97132 0.00000 0.00000 8.36179 0.00000 0.00000 0.00000 2.99708 0.00000 0.00000 2.99708 MAIN DIRECTIONS OF THE EFG 1.0000 0.6924 0.0000 -0.6924 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47229 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71317E+00 :EFG003: EFG = 3.70032 *10**21 V / m**2 V20 TOT/SRF= 3.20457 0.61939 V22 TOT/SRF= -0.81641 0.09239 V22M TOT/SRF= -0.36996 -0.07447 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66657 -0.36996 0.00000 -2.74649 0.00000 0.00000 -0.36996 -1.03375 0.00000 0.00000 -0.95383 0.00000 0.00000 0.00000 3.70032 0.00000 0.00000 3.70032 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2160 0.0000 0.2160 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48446 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72010E+00 :EFG004: EFG = 3.55113 *10**21 V / m**2 V20 TOT/SRF= 1.01612 0.16467 V22 TOT/SRF= 1.18554 0.27332 V22M TOT/SRF= -0.59492 0.06288 V21 TOT/SRF= -2.63544 -0.52660 V21M TOT/SRF= -0.89311 0.01312 0.59888 -0.59492 -2.63544 3.55113 0.00000 0.00000 -0.59492 -1.77219 -0.89311 0.00000 -2.81346 0.00000 -2.63544 -0.89311 1.17332 0.00000 0.00000 -0.73767 MAIN DIRECTIONS OF THE EFG -0.8787 0.7097 -0.7949 -0.0696 1.0000 1.0000 1.0000 0.6932 -0.6289 :ANG004: ANGLE WITH OLD X-AXIS = 129.5 :ETA004: ASYMM. ETA = 0.58454 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 8.523809332 -0.654691269 -8.498629588 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 55.514462395 -50.964740369 22.010242482 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 60.073208037 25.663488531 40.637407549 36.038545864 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463775E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463775E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163252E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163252E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297446E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5297446E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5290416E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5290416E-03 :DEN : DENSITY INTEGRAL = -30184.88113474 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92514 -0.92514 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28691 -0.28691 :VZERO:v0,v0c,v0x -1.82262 -0.92514 -0.89748 v5,v5c,v5x -1.82262 -0.92514 -0.89748 :VZERY:v0,v0c,v0x -1.21641 -0.28691 -0.92950 v5,v5c,v5x -1.21641 -0.28691 -0.92950 :VZERX:v0,v0c,v0x -1.87293 -0.96205 -0.91088 v5,v5c,v5x -1.87293 -0.96205 -0.91088 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0643 E(BOTTOM)= -4.313 E(TOP)= -3.816 2 3 187 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1560 E(BOTTOM)= -2.543 E(TOP)= -1.768 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6692 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 193 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3567 E(BOTTOM)= -1.178 E(TOP)= 0.465 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5848 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0144965 -4.0142998 -4.0141229 -4.0139401 -2.1084769 :EIG00006: -2.1075375 -2.1074127 -2.1062625 -2.0922654 -2.0920407 :EIG00011: -2.0910509 -2.0909376 -2.0864016 -2.0859175 -2.0847422 :EIG00016: -2.0844214 -1.6379934 -1.6333353 -1.6292479 -1.6259624 :EIG00021: -0.7243245 -0.6839085 -0.6796073 -0.6668486 -0.6590445 :EIG00026: -0.6554829 -0.6323665 -0.6320953 -0.6278585 -0.6243094 :EIG00031: -0.6125227 -0.6100274 -0.4477050 -0.4431814 -0.4390981 :EIG00036: -0.4358830 -0.4234416 -0.4170078 -0.4142717 -0.4114223 :EIG00041: -0.4092969 -0.3834219 -0.3632053 -0.3605458 0.2391332 :EIG00046: 0.2591810 0.2693166 0.2758660 0.3167733 0.3201981 :EIG00051: 0.3235060 0.3476357 0.3485269 0.3502848 0.3604380 :EIG00056: 0.3676617 0.3752541 0.3760834 0.3824131 0.3831169 :EIG00061: 0.3873491 0.3936727 0.4048273 0.4250086 0.4310455 :EIG00066: 0.4484512 0.4569362 0.4696223 0.4763478 0.4786266 :EIG00071: 0.4962997 0.5069688 0.5124063 0.5146117 0.5180577 :EIG00076: 0.5251235 0.5390435 0.5484496 0.5509076 0.5566074 :EIG00081: 0.7200922 0.7341032 0.7358220 0.7492799 0.8088952 :EIG00086: 0.8094105 0.8239610 0.8352105 0.8427518 0.8463042 :EIG00091: 0.8534791 0.8564252 0.9032548 0.9097317 0.9113221 :EIG00096: 0.9143918 0.9162090 0.9194764 0.9214864 0.9244705 :EIG00101: 0.9290782 0.9312207 0.9327379 0.9334174 0.9339726 :EIG00106: 0.9370410 0.9384124 0.9386966 0.9391582 0.9400708 :EIG00111: 0.9440704 0.9444269 0.9453577 0.9478827 0.9484296 :EIG00116: 0.9493760 0.9509823 0.9522860 0.9542318 0.9549287 :EIG00121: 0.9557193 0.9586893 0.9590477 0.9616428 0.9698942 :EIG00126: 0.9924016 1.0109559 1.0118138 1.0141676 1.0191289 :EIG00131: 1.0460546 1.0770675 1.0814189 1.0966976 1.0993404 :EIG00136: 1.1023697 1.1057247 1.1135211 1.1173820 1.1358026 :EIG00141: 1.1375097 1.1598940 1.1919027 1.1965685 1.2108295 :EIG00146: 1.2232527 1.2261247 1.2334100 1.2415428 1.3762870 :EIG00151: 1.4516316 1.4601430 1.5215705 1.5510161 1.5888257 :EIG00156: 1.6537134 1.6818805 1.6851705 1.6912314 1.7084040 :EIG00161: 1.7188542 1.7302492 1.7471980 1.7597750 1.7712324 :EIG00166: 1.7715622 1.7876698 1.8116871 1.8127234 1.8298387 :EIG00171: 1.8364553 1.8746926 1.8893847 1.9073240 1.9120102 :EIG00176: 1.9460796 1.9612434 1.9657170 1.9959337 2.0036592 :EIG00181: 2.0497681 2.0661922 2.0738197 2.1077946 2.1120154 :EIG00186: 2.1377933 2.1444347 2.1506540 2.1584371 2.2337813 :EIG00191: 2.2434266 2.2467646 2.2660187 2.2719845 2.2883795 :EIG00196: 2.2993848 2.3044715 2.3227270 2.3254342 2.3995536 :EIG00201: 2.4073206 2.4170594 2.4359423 2.4635566 2.4796501 :EIG00206: 2.4926099 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.504556 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.3842 0.0329 1.9978 1.9983 1.9980 0.5141 0.4206 0.5003 0.3683 0.5809 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9774 5.8424 -2.0809 0.0500 -0.5919 0.0050 -0.5836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0905 0.3453 0.1517 0.3655 2.3342 0.6640 0.0279 0.3986 QXX QXY QYY QZZ UP TO R :VZZ001: 0.85390 -0.85661 0.13445 -0.98835 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724331 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2429 0.3794 0.1609 1.7510 1.7465 1.7455 0.0658 0.0830 0.0708 0.0779 0.0819 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: 1.8847 -1.6226 4.9477 -0.4350 0.0158 -0.6043 0.0053 -0.5981 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: 0.0474 0.4531 0.2952 0.4568 0.3637 0.4327 0.1556 0.4322 QXX QXY QYY QZZ UP TO R :VZZ002: -4.95488 9.28395 1.94550 3.00938 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.646776 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9393 0.0168 0.0040 1.3379 1.3166 1.2848 0.0044 0.0026 0.0014 0.0045 0.0039 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: 1.6701 -0.6261 0.0417 -0.7103 0.0053 -1.2463 0.0014 -1.6336 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: 0.0154 0.3920 3.8976 0.4070 0.0114 0.6111 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ003: -2.33247 -0.22444 -0.67920 3.01167 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.640772 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6846 3.9347 0.0163 0.0039 1.3083 1.3247 1.3017 0.0037 0.0026 0.0033 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7273 0.0049 -1.2854 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3863 3.8969 0.4101 0.0114 0.6133 0.0026 0.6009 QXX QXY QYY QZZ UP TO R :VZZ004: 0.42519 -0.60560 -1.41831 0.99312 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.893502 :SUM : SUM OF EIGENVALUES = -84.964564664 :XSUM : SUM OF EIGENVALUES = -118.280884690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0866373148 Phidc= 30.4973284239 Eimp-TrlogGimp= -3.25184955426 Tr(Sigma*G)/2-Phidc= -19.4106911091 = 16.8207210127 sum_i Sigma_oo(i)*n(i)/2= 17.4193611297 *n/2= 17.5080905478 :EORB -5.70663843012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.067814719 Ry :2S 001: 2S -43.144611158 Ry :2PP001: 2P* -36.179395507 Ry :2P 001: 2P -35.657731245 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 2.130886550 0.167036222 2.124329633 0.000000000 :1S 002: 1S -2844.592131108 Ry :2S 002: 2S -451.577424011 Ry :2PP002: 2P* -425.791594484 Ry :2P 002: 2P -395.426295734 Ry :3S 002: 3S -95.582382295 Ry :3PP002: 3P* -84.716416019 Ry :3P 002: 3P -78.797925449 Ry :3DD002: 3D* -59.776146903 Ry :3D 002: 3D -58.509986785 Ry :4S 002: 4S -18.287549066 Ry :4PP002: 4P* -14.290671223 Ry :4P 002: 4P -13.032824859 Ry :4DD002: 4D* -6.484229037 Ry :4D 002: 4D -6.266081221 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 34.061964994 29.205778104 -17.528262453 0.000000000 :1S 003: 1S -36.458868119 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 39.133592167 -14.553815552 -26.680788981 -24.652788648 :1S 004: 1S -36.456628670 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846608 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.151761 0.000000 9866.125595 9983.277357 :RTO002: 2 491.541987 0.000000 537553.433439 538044.975425 :RTO003: 3 14.969562 0.000000 304.062076 319.031638 :RTO004: 4 14.963776 0.000000 304.063899 319.027676 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2649724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5045556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227974 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6467755 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6407717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.88766 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2149980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299649 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434187 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0376673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0054080 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0040504 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0033038 :DIS : CHARGE DISTANCE ( 0.0376673 for atom 1 spin 1) 0.0107467 :BIG check (qbig,qrms,qtot) 0.126D-01 0.122D-01 0.107D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48351 DISTAN 8.046E-01 % :CHARG: CLM CHARGE /ATOM 91.50240 DISTAN 5.127E-02 % Step History 1 2.0000E-01 4.6928E-01 5.8742E-01 1.0000E+00 2 2.0000E-01 9.9990E+00 5.9024E-01 1.0000E+00 3 1.7590E-01 1.0010E+00 4.8127E-03 1.0000E+00 4 1.6454E-01 1.0008E+00 2.6808E-03 1.0000E+00 5 1.5900E-01 9.9452E-01 3.5733E-03 1.0000E+00 6 1.5662E-01 1.0001E+00 4.1939E-03 1.0000E+00 7 1.5551E-01 1.0120E+00 4.3631E-03 1.0000E+00 8 1.5403E-01 1.0120E+00 4.4335E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 8 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.180202E+00 0.000000E+00 -3.450473E-03 5.376134E+00 8.330032E+00 0.000000E+00 2 6.736782E-01 0.000000E+00 -3.963821E-03 1.849836E+00 2.684731E+00 0.000000E+00 3 2.985501E-01 0.000000E+00 8.225185E-01 4.191339E-01 7.286883E-01 0.000000E+00 4 7.869860E-02 0.000000E+00 7.066563E-01 1.743387E-01 2.998947E-01 0.000000E+00 5 5.402763E-02 0.000000E+00 7.406610E-01 1.528541E-01 2.195237E-01 0.000000E+00 6 5.736121E-03 0.000000E+00 7.077926E-01 1.488242E-05 2.179538E-02 0.000000E+00 7 3.144696E-05 0.000000E+00 6.517727E-01 1.796884E-02 1.858804E-05 0.000000E+00 8 2.254136E-06 0.000000E+00 6.689392E-01 9.719383E-03 6.241964E-03 0.000000E+00 :INFO : / 0.142D+01 0.169D+01 :INFO : Ratio Explained 5.236E-06 Expected diagonalization 4.6844E-05 2.5000E-04 :INFO : Singular value 8.607E+00 Weight 1.000E+00 Projections 1.345E-01 -1.052E-01 :INFO : Singular value 2.653E+00 Weight 1.000E+00 Projections 1.334E-01 -5.220E-02 :INFO : Singular value 7.305E-01 Weight 1.000E+00 Projections 1.347E-03 -4.592E-02 :INFO : Singular value 3.006E-01 Weight 1.000E+00 Projections -2.151E-03 4.721E-02 :INFO : Singular value 2.211E-01 Weight 1.000E+00 Projections 1.600E-03 -2.151E-02 :INFO : Singular value 2.245E-02 Weight 9.999E-01 Projections 7.446E-04 7.049E-02 :INFO : Singular value 5.863E-03 Weight 9.982E-01 Projections -6.962E-04 1.111E-01 :INFO : Singular value 1.859E-05 Weight 5.497E-03 Projections -2.154E-03 -7.558E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 173.24 6.089E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.76 2.084E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.99 :INFO : Bounds 0.154D+00 0.200D+00 0.680D+02 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 5.35 RED 0.988 PRED 0.004 NEXT 0.002 COND 1.07E+00 :INFOA : Angle MSEC to MSR1 Full 138.20 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.078E-04 |PRATT|= 1.929E-01 ANGLE= 140.2 DEGREES :DIRQ : |MSR1|= 4.386E-04 |PRATT|= 1.877E-01 ANGLE= 137.8 DEGREES :DIR : |MSR1|= 5.358E-04 |PRATT|= 2.691E-01 ANGLE= 137.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.154 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2147233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434319 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.79734200 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.393 -0.488 -6.374 0.000 partial forces :FOR003: 3.ATOM 22.216 -21.759 4.482 0.000 partial forces :FOR004: 4.ATOM 21.162 11.110 13.957 11.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.374 0.000 -0.488 partial forces :FCA003: 3.ATOM 4.482 0.000 -21.759 partial forces :FCA004: 4.ATOM 11.110 13.957 11.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.374299955 0.000000000 -0.487655047 partial forces :FGL003: 3.ATOM 4.481980029 0.000000000 -21.758962265 partial forces :FGL004: 4.ATOM 11.109672979 13.956618568 11.385757216 partial forces ------- LaVO3.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24595E+00 :EFG001: EFG = 2.81617 *10**21 V / m**2 V20 TOT/SRF= -1.56795 -0.03380 V22 TOT/SRF= 0.58796 0.00856 V22M TOT/SRF= -1.81699 -0.05772 V21 TOT/SRF= -0.59616 -0.00949 V21M TOT/SRF= -0.69815 -0.00771 1.49322 -1.81699 -0.59616 2.81617 0.00000 0.00000 -1.81699 0.31730 -0.69815 0.00000 -0.40790 0.00000 -0.59616 -0.69815 -1.81052 0.00000 0.00000 -2.40826 MAIN DIRECTIONS OF THE EFG 1.0000 0.7056 0.3946 -0.7215 1.0000 0.5192 -0.0200 -0.7977 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 39.0 :ETA001: ASYMM. ETA = 0.71031 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28498E+00 :EFG002: EFG = -11.35928 *10**21 V / m**2 V20 TOT/SRF= 2.59546 0.00709 V22 TOT/SRF= -3.47029 -0.01300 V22M TOT/SRF= 9.22996 0.02734 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.96878 9.22996 0.00000 -11.35928 0.00000 0.00000 9.22996 1.97181 0.00000 0.00000 8.36230 0.00000 0.00000 0.00000 2.99697 0.00000 0.00000 2.99697 MAIN DIRECTIONS OF THE EFG 1.0000 0.6924 0.0000 -0.6924 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.7 :ETA002: ASYMM. ETA = 0.47233 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71317E+00 :EFG003: EFG = 3.70010 *10**21 V / m**2 V20 TOT/SRF= 3.20438 0.61937 V22 TOT/SRF= -0.81660 0.09239 V22M TOT/SRF= -0.37012 -0.07447 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66665 -0.37012 0.00000 -2.74661 0.00000 0.00000 -0.37012 -1.03345 0.00000 0.00000 -0.95349 0.00000 0.00000 0.00000 3.70010 0.00000 0.00000 3.70010 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2160 0.0000 0.2160 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.2 :ETA003: ASYMM. ETA = 0.48461 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72009E+00 :EFG004: EFG = 3.55084 *10**21 V / m**2 V20 TOT/SRF= 1.01619 0.16466 V22 TOT/SRF= 1.18529 0.27331 V22M TOT/SRF= -0.59500 0.06287 V21 TOT/SRF= -2.63522 -0.52658 V21M TOT/SRF= -0.89330 0.01311 0.59859 -0.59500 -2.63522 3.55084 0.00000 0.00000 -0.59500 -1.77199 -0.89330 0.00000 -2.81349 0.00000 -2.63522 -0.89330 1.17340 0.00000 0.00000 -0.73735 MAIN DIRECTIONS OF THE EFG -0.8786 0.7097 -0.7949 -0.0696 1.0000 1.0000 1.0000 0.6932 -0.6288 :ANG004: ANGLE WITH OLD X-AXIS = 129.5 :ETA004: ASYMM. ETA = 0.58469 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.061741353 -0.536366334 -9.045853608 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 55.488451029 -50.914656274 22.060507113 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 60.056073086 25.650314105 40.629466613 36.028318633 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463823E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1463823E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163166E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6163166E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5296798E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5296798E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5289889E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5289889E-03 :DEN : DENSITY INTEGRAL = -30184.88685546 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92514 -0.92514 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28691 -0.28691 :VZERO:v0,v0c,v0x -1.82261 -0.92514 -0.89747 v5,v5c,v5x -1.82261 -0.92514 -0.89747 :VZERY:v0,v0c,v0x -1.21641 -0.28691 -0.92950 v5,v5c,v5x -1.21641 -0.28691 -0.92950 :VZERX:v0,v0c,v0x -1.87291 -0.96204 -0.91088 v5,v5c,v5x -1.87291 -0.96204 -0.91088 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0643 E(BOTTOM)= -4.313 E(TOP)= -3.816 2 3 187 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1559 E(BOTTOM)= -2.543 E(TOP)= -1.768 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.142 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6692 E(BOTTOM)= -2.208 E(TOP)= -1.131 4 5 192 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3567 E(BOTTOM)= -1.178 E(TOP)= 0.465 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.384 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5895 E(BOTTOM)= -1.578 E(TOP)= 0.399 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5848 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0144810 -4.0142844 -4.0141075 -4.0139246 -2.1084644 :EIG00006: -2.1075250 -2.1074002 -2.1062499 -2.0922507 -2.0920261 :EIG00011: -2.0910362 -2.0909229 -2.0863851 -2.0859011 -2.0847257 :EIG00016: -2.0844049 -1.6379900 -1.6333318 -1.6292444 -1.6259587 :EIG00021: -0.7243302 -0.6839112 -0.6796096 -0.6668518 -0.6590446 :EIG00026: -0.6554840 -0.6323722 -0.6321006 -0.6278586 -0.6243152 :EIG00031: -0.6125229 -0.6100345 -0.4477053 -0.4431809 -0.4390970 :EIG00036: -0.4358819 -0.4234405 -0.4170063 -0.4142711 -0.4114204 :EIG00041: -0.4092956 -0.3834223 -0.3632052 -0.3605458 0.2391327 :EIG00046: 0.2591783 0.2693117 0.2758696 0.3167769 0.3201974 :EIG00051: 0.3235053 0.3476314 0.3485230 0.3502794 0.3604341 :EIG00056: 0.3676604 0.3752537 0.3760826 0.3824110 0.3831144 :EIG00061: 0.3873447 0.3936695 0.4048226 0.4250107 0.4310490 :EIG00066: 0.4484496 0.4569335 0.4696187 0.4763478 0.4786221 :EIG00071: 0.4962971 0.5069647 0.5124041 0.5146054 0.5180518 :EIG00076: 0.5251165 0.5390381 0.5484454 0.5509042 0.5566033 :EIG00081: 0.7201010 0.7341129 0.7358316 0.7492902 0.8089043 :EIG00086: 0.8094202 0.8239704 0.8352199 0.8427622 0.8463146 :EIG00091: 0.8534886 0.8564344 0.9032626 0.9097370 0.9113329 :EIG00096: 0.9144007 0.9162166 0.9194860 0.9214959 0.9244793 :EIG00101: 0.9290882 0.9312308 0.9327482 0.9334276 0.9339830 :EIG00106: 0.9370515 0.9384223 0.9387074 0.9391688 0.9400809 :EIG00111: 0.9440814 0.9444382 0.9453689 0.9478935 0.9484402 :EIG00116: 0.9493863 0.9509920 0.9522972 0.9542419 0.9549399 :EIG00121: 0.9557298 0.9586994 0.9590575 0.9616532 0.9698999 :EIG00126: 0.9924060 1.0109636 1.0118156 1.0141689 1.0191292 :EIG00131: 1.0460529 1.0770716 1.0814185 1.0966958 1.0993412 :EIG00136: 1.1023748 1.1057248 1.1135246 1.1173809 1.1358079 :EIG00141: 1.1375129 1.1598956 1.1919015 1.1965672 1.2108271 :EIG00146: 1.2232504 1.2261228 1.2334080 1.2415412 1.3762847 :EIG00151: 1.4516293 1.4601418 1.5215688 1.5510145 1.5888239 :EIG00156: 1.6537148 1.6818797 1.6851672 1.6912288 1.7084055 :EIG00161: 1.7188541 1.7302470 1.7471963 1.7597755 1.7712334 :EIG00166: 1.7715616 1.7876704 1.8116862 1.8127227 1.8298388 :EIG00171: 1.8364554 1.8746924 1.8893858 1.9073253 1.9120113 :EIG00176: 1.9460772 1.9612428 1.9657162 1.9959304 2.0036568 :EIG00181: 2.0497681 2.0661925 2.0738186 2.1077952 2.1120173 :EIG00186: 2.1377914 2.1444355 2.1506543 2.1584373 2.2337805 :EIG00191: 2.2434261 2.2467657 2.2660184 2.2719834 2.2883780 :EIG00196: 2.2993831 2.3044707 2.3227247 2.3254320 2.3995525 :EIG00201: 2.4073190 2.4170583 2.4359413 2.4635538 2.4796482 :EIG00206: 2.4926082 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.504481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0865 5.9941 2.3841 0.0329 1.9978 1.9983 1.9980 0.5141 0.4206 0.5003 0.3683 0.5809 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9774 5.8424 -2.0809 0.0500 -0.5919 0.0050 -0.5836 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0905 0.3455 0.1517 0.3654 2.3341 0.6640 0.0279 0.3985 QXX QXY QYY QZZ UP TO R :VZZ001: 0.85393 -0.85641 0.13414 -0.98807 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2429 0.3794 0.1609 1.7509 1.7465 1.7454 0.0658 0.0830 0.0708 0.0779 0.0819 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: 1.8847 -1.6226 4.9477 -0.4350 0.0158 -0.6043 0.0053 -0.5981 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: 0.0474 0.4531 0.2952 0.4567 0.3637 0.4327 0.1556 0.4322 QXX QXY QYY QZZ UP TO R :VZZ002: -4.95506 9.28391 1.94528 3.00978 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.646752 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6855 3.9393 0.0168 0.0040 1.3379 1.3166 1.2848 0.0044 0.0026 0.0014 0.0045 0.0039 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: 1.6701 -0.6261 0.0417 -0.7103 0.0053 -1.2463 0.0014 -1.6336 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: 0.0154 0.3921 3.8976 0.4070 0.0114 0.6111 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ003: -2.33237 -0.22444 -0.67903 3.01141 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.640790 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6846 3.9347 0.0163 0.0039 1.3083 1.3247 1.3017 0.0037 0.0026 0.0033 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7273 0.0049 -1.2854 0.0013 -1.6781 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3864 3.8969 0.4101 0.0114 0.6133 0.0026 0.6009 QXX QXY QYY QZZ UP TO R :VZZ004: 0.42513 -0.60560 -1.41824 0.99311 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.893305 :SUM : SUM OF EIGENVALUES = -84.964392581 :XSUM : SUM OF EIGENVALUES = -118.280658314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0866373148 Phidc= 30.4973284239 Eimp-TrlogGimp= -3.25184955426 Tr(Sigma*G)/2-Phidc= -19.4106911091 = 16.8207210127 sum_i Sigma_oo(i)*n(i)/2= 17.4193611297 *n/2= 17.5080905478 :EORB -5.70663843012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.067801108 Ry :2S 001: 2S -43.144596307 Ry :2PP001: 2P* -36.179380862 Ry :2P 001: 2P -35.657716585 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 2.623761958 0.062402946 2.623019765 0.000000000 :1S 002: 1S -2844.592094845 Ry :2S 002: 2S -451.577389594 Ry :2PP002: 2P* -425.791559656 Ry :2P 002: 2P -395.426261051 Ry :3S 002: 3S -95.582352405 Ry :3PP002: 3P* -84.716385883 Ry :3P 002: 3P -78.797895615 Ry :3DD002: 3D* -59.776116336 Ry :3D 002: 3D -58.509956315 Ry :4S 002: 4S -18.287528965 Ry :4PP002: 4P* -14.290651620 Ry :4P 002: 4P -13.032805927 Ry :4DD002: 4D* -6.484211482 Ry :4D 002: 4D -6.266063892 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 34.065815098 29.200186251 -17.545052899 0.000000000 :1S 003: 1S -36.458853739 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 39.137482936 -14.550811172 -26.683896134 -24.657375204 :1S 004: 1S -36.456639920 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846606 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.151870 0.000000 9866.125611 9983.277481 :RTO002: 2 491.550564 0.000000 537553.431466 538044.982029 :RTO003: 3 14.969379 0.000000 304.062059 319.031438 :RTO004: 4 14.963743 0.000000 304.063896 319.027639 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2649773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5044813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227846 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6467518 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6407902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.88737 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2147233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5467523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7299832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6434319 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6380759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0377488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0054493 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0040064 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0033343 :DIS : CHARGE DISTANCE ( 0.0377488 for atom 1 spin 1) 0.0107746 :BIG check (qbig,qrms,qtot) 0.126D-01 0.122D-01 0.108D-01 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48348 DISTAN 8.066E-01 % :CHARG: CLM CHARGE /ATOM 91.50241 DISTAN 5.138E-02 % Step History 1 2.0000E-01 9.9990E+00 5.9024E-01 1.0000E+00 2 1.7590E-01 1.0010E+00 4.8127E-03 1.0000E+00 3 1.6454E-01 1.0008E+00 2.6808E-03 1.0000E+00 4 1.5900E-01 9.9452E-01 3.5733E-03 1.0000E+00 5 1.5662E-01 1.0001E+00 4.1939E-03 1.0000E+00 6 1.5551E-01 1.0120E+00 4.3631E-03 1.0000E+00 7 1.5403E-01 9.8799E-01 4.4335E-03 1.0000E+00 8 1.5421E-01 9.8799E-01 2.2072E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 9 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.852860E+00 0.000000E+00 -2.491974E-03 5.364625E+00 8.081767E+00 0.000000E+00 2 7.281593E-01 0.000000E+00 7.706699E-01 1.205038E+00 1.913346E+00 0.000000E+00 3 3.957607E-01 0.000000E+00 7.986653E-01 7.337501E-01 1.205103E+00 0.000000E+00 4 2.230412E-01 0.000000E+00 7.553153E-01 4.166479E-01 6.806325E-01 0.000000E+00 5 9.618395E-02 0.000000E+00 4.327231E-01 1.909289E-01 3.091329E-01 0.000000E+00 6 2.725443E-02 0.000000E+00 2.305428E-01 7.554127E-02 1.229165E-01 0.000000E+00 7 -1.035665E-05 0.000000E+00 6.672933E-01 3.317991E-03 2.836166E-03 0.000000E+00 8 2.246369E-03 0.000000E+00 6.727783E-01 1.015069E-02 9.762112E-03 0.000000E+00 :INFO : / 0.147D+01 0.188D+01 :INFO : Ratio Explained 8.082E-04 Expected diagonalization 1.0599E-02 3.9583E-03 :INFO : Singular value 8.216E+00 Weight 1.000E+00 Projections 1.694E-01 -1.128E-01 :INFO : Singular value 1.915E+00 Weight 1.000E+00 Projections -8.583E-03 -1.303E-03 :INFO : Singular value 1.218E+00 Weight 1.000E+00 Projections -2.666E-02 4.074E-02 :INFO : Singular value 6.774E-01 Weight 1.000E+00 Projections -6.721E-02 -4.918E-02 :INFO : Singular value 3.085E-01 Weight 9.998E-01 Projections -2.211E-02 2.134E-02 :INFO : Singular value 1.232E-01 Weight 9.990E-01 Projections 4.888E-02 -7.688E-02 :INFO : Singular value 1.092E-02 Weight 8.838E-01 Projections 2.002E-03 -1.041E-01 :INFO : Singular value 2.478E-03 Weight 2.816E-01 Projections -9.205E-04 -5.342E-02 :INFOA : Angle/Mag Pratt to MSEC Cauchy 95.79 2.481E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.76 1.139E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.10 :INFO : Bounds 0.153D+00 0.200D+00 0.481D+01 0.153D+00 :DIRM : MEMORY 8/8 RESCALE 5.29 RED 1.002 PRED 0.002 NEXT 0.031 COND 8.70E-01 :INFOA : Angle MSEC to MSR1 Full 1.26 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.588E-02 |PRATT|= 1.911E-01 ANGLE= 13.8 DEGREES :DIRQ : |MSR1|= 5.639E-02 |PRATT|= 1.881E-01 ANGLE= 23.6 DEGREES :DIR : |MSR1|= 6.684E-02 |PRATT|= 2.681E-01 ANGLE= 24.0 DEGREES :MIX : MSR1 REGULARIZATION: 3.96E-03 GREED: 0.153 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2367128 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5426485 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7298923 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6430933 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6375938 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.79748197 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.440 -0.474 -6.423 0.000 partial forces :FOR003: 3.ATOM 22.179 -21.714 4.515 0.000 partial forces :FOR004: 4.ATOM 21.142 11.100 13.946 11.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.423 0.000 -0.474 partial forces :FCA003: 3.ATOM 4.515 0.000 -21.714 partial forces :FCA004: 4.ATOM 11.100 13.946 11.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.422833843 0.000000000 -0.473963388 partial forces :FGL003: 3.ATOM 4.515454214 0.000000000 -21.714470023 partial forces :FGL004: 4.ATOM 11.099502933 13.945570479 11.370943429 partial forces ------- LaVO3.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24477E+00 :EFG001: EFG = 2.46582 *10**21 V / m**2 V20 TOT/SRF= -1.38559 -0.03038 V22 TOT/SRF= 0.53512 0.00769 V22M TOT/SRF= -1.57668 -0.05340 V21 TOT/SRF= -0.52303 -0.00826 V21M TOT/SRF= -0.63235 -0.00650 1.33509 -1.57668 -0.52303 2.46582 0.00000 0.00000 -1.57668 0.26485 -0.63235 0.00000 -0.33549 0.00000 -0.52303 -0.63235 -1.59995 0.00000 0.00000 -2.13033 MAIN DIRECTIONS OF THE EFG 1.0000 0.6970 0.3869 -0.7112 1.0000 0.5187 -0.0180 -0.7884 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 38.6 :ETA001: ASYMM. ETA = 0.72789 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28617E+00 :EFG002: EFG = -11.37580 *10**21 V / m**2 V20 TOT/SRF= 2.59686 0.00725 V22 TOT/SRF= -3.45420 -0.01284 V22M TOT/SRF= 9.25277 0.02749 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.95350 9.25277 0.00000 -11.37580 0.00000 0.00000 9.25277 1.95490 0.00000 0.00000 8.37720 0.00000 0.00000 0.00000 2.99860 0.00000 0.00000 2.99860 MAIN DIRECTIONS OF THE EFG 1.0000 0.6941 0.0000 -0.6941 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.8 :ETA002: ASYMM. ETA = 0.47281 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71383E+00 :EFG003: EFG = 3.77702 *10**21 V / m**2 V20 TOT/SRF= 3.27100 0.62231 V22 TOT/SRF= -0.77690 0.09341 V22M TOT/SRF= -0.34498 -0.07363 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66541 -0.34498 0.00000 -2.73856 0.00000 0.00000 -0.34498 -1.11161 0.00000 0.00000 -1.03846 0.00000 0.00000 0.00000 3.77702 0.00000 0.00000 3.77702 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2120 0.0000 0.2120 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 12.0 :ETA003: ASYMM. ETA = 0.45012 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72042E+00 :EFG004: EFG = 3.62393 *10**21 V / m**2 V20 TOT/SRF= 1.03106 0.16488 V22 TOT/SRF= 1.21874 0.27554 V22M TOT/SRF= -0.57074 0.06318 V21 TOT/SRF= -2.68893 -0.52958 V21M TOT/SRF= -0.86632 0.01406 0.62345 -0.57074 -2.68893 3.62393 0.00000 0.00000 -0.57074 -1.81402 -0.86632 0.00000 -2.81465 0.00000 -2.68893 -0.86632 1.19057 0.00000 0.00000 -0.80928 MAIN DIRECTIONS OF THE EFG -0.8835 0.7057 -0.7951 -0.0666 1.0000 1.0000 1.0000 0.6901 -0.6359 :ANG004: ANGLE WITH OLD X-AXIS = 129.7 :ETA004: ASYMM. ETA = 0.55337 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 9.718620063 -1.036800352 -9.663157918 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 58.313550116 -53.988005841 22.040085130 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 63.198748332 27.018300219 43.190900888 37.398386657 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1461324E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1461324E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6167674E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6167674E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5277864E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5277864E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5256285E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5256285E-03 :DEN : DENSITY INTEGRAL = -30184.90417443 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92554 -0.92554 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28821 -0.28821 :VZERO:v0,v0c,v0x -1.82336 -0.92554 -0.89782 v5,v5c,v5x -1.82336 -0.92554 -0.89782 :VZERY:v0,v0c,v0x -1.21795 -0.28821 -0.92975 v5,v5c,v5x -1.21795 -0.28821 -0.92975 :VZERX:v0,v0c,v0x -1.87430 -0.96338 -0.91092 v5,v5c,v5x -1.87430 -0.96338 -0.91092 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0668 E(BOTTOM)= -4.315 E(TOP)= -3.819 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1584 E(BOTTOM)= -2.546 E(TOP)= -1.771 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.140 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6681 E(BOTTOM)= -2.207 E(TOP)= -1.130 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3556 E(BOTTOM)= -1.177 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.385 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5890 E(BOTTOM)= -1.577 E(TOP)= 0.399 1 2 196 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5848 E(BOTTOM)= -1.573 E(TOP)= 0.403 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0170115 -4.0168151 -4.0166382 -4.0164556 -2.1094709 :EIG00006: -2.1085389 -2.1084198 -2.1072606 -2.0949547 -2.0947248 :EIG00011: -2.0937801 -2.0936236 -2.0899065 -2.0893986 -2.0882637 :EIG00016: -2.0879493 -1.6368767 -1.6322162 -1.6281253 -1.6248379 :EIG00021: -0.7240614 -0.6836008 -0.6792537 -0.6664446 -0.6585626 :EIG00026: -0.6550411 -0.6321957 -0.6319179 -0.6274799 -0.6241730 :EIG00031: -0.6122088 -0.6099614 -0.4467717 -0.4421334 -0.4380499 :EIG00036: -0.4348162 -0.4223610 -0.4160080 -0.4132844 -0.4104235 :EIG00041: -0.4083078 -0.3825368 -0.3623543 -0.3597007 0.2389744 :EIG00046: 0.2589365 0.2693424 0.2757896 0.3163109 0.3194501 :EIG00051: 0.3227620 0.3476462 0.3487022 0.3504268 0.3604774 :EIG00056: 0.3678083 0.3755101 0.3762200 0.3824542 0.3832430 :EIG00061: 0.3875259 0.3938977 0.4050866 0.4253586 0.4311442 :EIG00066: 0.4488231 0.4573805 0.4700825 0.4768463 0.4789905 :EIG00071: 0.4967813 0.5073994 0.5128109 0.5146425 0.5180399 :EIG00076: 0.5252991 0.5393054 0.5486617 0.5511430 0.5567196 :EIG00081: 0.7192041 0.7322447 0.7341507 0.7473161 0.8076035 :EIG00086: 0.8077598 0.8230646 0.8332467 0.8408306 0.8443485 :EIG00091: 0.8527414 0.8548993 0.9024977 0.9092750 0.9095786 :EIG00096: 0.9139533 0.9160923 0.9204255 0.9222974 0.9253923 :EIG00101: 0.9298555 0.9318577 0.9334696 0.9335973 0.9346849 :EIG00106: 0.9379324 0.9391993 0.9394825 0.9399993 0.9410139 :EIG00111: 0.9444260 0.9452032 0.9461225 0.9487577 0.9492343 :EIG00116: 0.9503334 0.9518333 0.9532526 0.9551577 0.9558735 :EIG00121: 0.9566403 0.9595496 0.9599987 0.9625828 0.9707968 :EIG00126: 0.9931833 1.0099204 1.0125058 1.0149348 1.0196109 :EIG00131: 1.0470086 1.0767974 1.0818747 1.0974676 1.0995483 :EIG00136: 1.1015023 1.1059500 1.1132802 1.1179473 1.1352802 :EIG00141: 1.1372070 1.1601966 1.1929067 1.1976135 1.2116203 :EIG00146: 1.2241039 1.2269466 1.2342067 1.2425528 1.3767499 :EIG00151: 1.4521769 1.4607380 1.5221177 1.5515299 1.5893844 :EIG00156: 1.6534996 1.6821500 1.6856444 1.6918615 1.7085319 :EIG00161: 1.7190247 1.7308204 1.7476816 1.7597459 1.7711308 :EIG00166: 1.7718019 1.7877429 1.8121348 1.8131587 1.8301091 :EIG00171: 1.8366333 1.8751176 1.8897430 1.9076097 1.9121956 :EIG00176: 1.9465452 1.9614973 1.9659797 1.9963325 2.0040556 :EIG00181: 2.0498313 2.0663983 2.0742982 2.1079215 2.1119152 :EIG00186: 2.1384504 2.1445493 2.1508931 2.1586443 2.2343101 :EIG00191: 2.2440829 2.2471138 2.2663539 2.2725113 2.2888062 :EIG00196: 2.2997899 2.3048875 2.3231814 2.3259312 2.3999147 :EIG00201: 2.4076363 2.4174195 2.4361715 2.4641541 2.4798989 :EIG00206: 2.4929137 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.516340 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0866 5.9943 2.3956 0.0330 1.9979 1.9984 1.9981 0.5173 0.4219 0.5023 0.3700 0.5841 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9960 -3.9798 5.8426 -2.0833 0.0502 -0.5913 0.0050 -0.5832 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0906 0.3443 0.1517 0.3657 2.3454 0.6630 0.0280 0.3987 QXX QXY QYY QZZ UP TO R :VZZ001: 0.93782 -0.97246 0.14723 -1.08505 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.722821 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9320 5.2428 0.3786 0.1604 1.7509 1.7465 1.7454 0.0657 0.0828 0.0707 0.0777 0.0817 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: 1.8847 -1.6215 4.9473 -0.4339 0.0157 -0.6040 0.0053 -0.5978 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: 0.0474 0.4534 0.2955 0.4570 0.3629 0.4329 0.1551 0.4322 QXX QXY QYY QZZ UP TO R :VZZ002: -4.94225 9.28128 1.92369 3.01857 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.645924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6854 3.9385 0.0168 0.0040 1.3379 1.3167 1.2839 0.0044 0.0026 0.0014 0.0045 0.0039 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: 1.6700 -0.6257 0.0418 -0.7088 0.0053 -1.2456 0.0014 -1.6343 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: 0.0154 0.3914 3.8967 0.4071 0.0114 0.6104 0.0026 0.5962 QXX QXY QYY QZZ UP TO R :VZZ003: -2.35647 -0.22253 -0.70651 3.06298 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.640787 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6847 3.9347 0.0164 0.0039 1.3081 1.3251 1.3015 0.0037 0.0026 0.0033 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6691 -0.6220 0.0378 -0.7257 0.0049 -1.2849 0.0013 -1.6793 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3863 3.8968 0.4102 0.0114 0.6126 0.0026 0.5999 QXX QXY QYY QZZ UP TO R :VZZ004: 0.44582 -0.60565 -1.44871 1.00289 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.926514 :SUM : SUM OF EIGENVALUES = -84.980947530 :XSUM : SUM OF EIGENVALUES = -118.328296630 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0866373148 Phidc= 30.4973284239 Eimp-TrlogGimp= -3.25184955426 Tr(Sigma*G)/2-Phidc= -19.4106911091 = 16.8207210127 sum_i Sigma_oo(i)*n(i)/2= 17.4193611297 *n/2= 17.5080905478 :EORB -5.70663843012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.069412786 Ry :2S 001: 2S -43.147015080 Ry :2PP001: 2P* -36.181706373 Ry :2P 001: 2P -35.660048819 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 3.112400483 0.459225046 3.078335447 0.000000000 :1S 002: 1S -2844.591064759 Ry :2S 002: 2S -451.576523404 Ry :2PP002: 2P* -425.790666221 Ry :2P 002: 2P -395.425377823 Ry :3S 002: 3S -95.581643958 Ry :3PP002: 3P* -84.715670279 Ry :3P 002: 3P -78.797184880 Ry :3DD002: 3D* -59.775391812 Ry :3D 002: 3D -58.509233906 Ry :4S 002: 4S -18.286729042 Ry :4PP002: 4P* -14.289836672 Ry :4P 002: 4P -13.031973755 Ry :4DD002: 4D* -6.483343155 Ry :4D 002: 4D -6.265190666 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 34.961245923 30.408491523 -17.251445150 0.000000000 :1S 003: 1S -36.458534312 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.324699923 -15.171061625 -27.645719532 -25.132339816 :1S 004: 1S -36.456945402 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846643 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.164580 0.000000 9866.114204 9983.278783 :RTO002: 2 491.530877 0.000000 537553.427666 538044.958543 :RTO003: 3 14.969239 0.000000 304.062404 319.031643 :RTO004: 4 14.964499 0.000000 304.064443 319.028941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2603983 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5163399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7212875 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6459242 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6407870 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92090 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2367128 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5426485 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7298923 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6430933 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6375938 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0242322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0055375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0033979 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0040235 :DIS : CHARGE DISTANCE ( 0.0242322 for atom 1 spin 1) 0.0082429 :BIG check (qbig,qrms,qtot) 0.808D-02 0.814D-02 0.824D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.48934 DISTAN 5.281E-01 % :CHARG: CLM CHARGE /ATOM 91.50238 DISTAN 3.287E-02 % Step History 1 1.7590E-01 1.0010E+00 4.8127E-03 1.0000E+00 2 1.6454E-01 1.0008E+00 2.6808E-03 1.0000E+00 3 1.5900E-01 9.9452E-01 3.5733E-03 1.0000E+00 4 1.5662E-01 1.0001E+00 4.1939E-03 1.0000E+00 5 1.5551E-01 1.0120E+00 4.3631E-03 1.0000E+00 6 1.5403E-01 9.8799E-01 4.4335E-03 1.0000E+00 7 1.5421E-01 1.0023E+00 2.2072E-03 1.0000E+00 8 1.5349E-01 1.0023E+00 3.1194E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 10 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.204285E+00 0.000000E+00 6.524500E-01 7.999781E+00 1.320406E+01 0.000000E+00 2 8.779502E-05 0.000000E+00 6.492626E-01 1.148659E-04 2.022028E-04 0.000000E+00 3 2.503578E-05 0.000000E+00 6.501449E-01 4.235447E-05 6.351119E-05 0.000000E+00 4 2.017481E-05 0.000000E+00 6.523157E-01 3.533316E-05 6.218963E-05 0.000000E+00 5 4.908529E-08 0.000000E+00 6.528811E-01 6.065818E-07 6.957254E-07 0.000000E+00 6 1.956611E-06 0.000000E+00 6.496950E-01 5.098695E-06 1.801021E-05 0.000000E+00 7 3.111792E-06 0.000000E+00 6.488113E-01 7.914446E-06 1.099086E-05 0.000000E+00 8 4.868108E-06 0.000000E+00 6.488679E-01 1.301531E-05 8.436686E-06 0.000000E+00 :INFO : / 0.142D+01 0.154D+01 :INFO : Ratio Explained 2.930E-05 Expected diagonalization 5.3312E-07 4.0053E-02 :INFO : Singular value 1.320E+01 Weight 1.000E+00 Projections -2.117E-02 5.985E-02 :INFO : Singular value 2.022E-04 Weight 2.549E-05 Projections -2.116E-02 -4.516E-06 :INFO : Singular value 6.638E-05 Weight 2.746E-06 Projections -2.116E-02 -6.893E-07 :INFO : Singular value 5.971E-05 Weight 2.223E-06 Projections -2.116E-02 -2.729E-06 :INFO : Singular value 1.810E-05 Weight 2.042E-07 Projections -2.117E-02 3.420E-07 :INFO : Singular value 1.094E-05 Weight 7.460E-08 Projections -2.116E-02 -2.423E-07 :INFO : Singular value 8.406E-06 Weight 4.405E-08 Projections -2.115E-02 1.763E-07 :INFO : Singular value 6.955E-07 Weight 3.015E-10 Projections -2.116E-02 5.524E-09 :INFOA : Angle/Mag Pratt to MSEC Cauchy 12.86 2.992E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 17.24 4.454E-01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.186D+00 0.200D+00 0.894D+00 0.186D+00 :DIRM : MEMORY 8/8 RESCALE 5.19 RED 0.648 PRED 0.031 NEXT 0.168 COND 1.65E+00 :INFOA : Angle MSEC to MSR1 Full 0.32 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.441E-02 |PRATT|= 1.231E-01 ANGLE= 13.5 DEGREES :DIRQ : |MSR1|= 1.005E-01 |PRATT|= 1.203E-01 ANGLE= 24.2 DEGREES :DIR : |MSR1|= 1.194E-01 |PRATT|= 1.721E-01 ANGLE= 24.2 DEGREES :MIX : MSR1 REGULARIZATION: 4.01E-02 GREED: 0.186 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2751986 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5357170 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7276606 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6428536 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6374845 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77262354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.610 -0.578 -6.585 0.000 partial forces :FOR003: 3.ATOM 24.061 -23.580 4.789 0.000 partial forces :FOR004: 4.ATOM 23.075 11.847 15.545 12.266 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.585 0.000 -0.578 partial forces :FCA003: 3.ATOM 4.789 0.000 -23.580 partial forces :FCA004: 4.ATOM 11.847 15.545 12.266 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.584822471 0.000000000 -0.577575306 partial forces :FGL003: 3.ATOM 4.788639980 0.000000000 -23.579514318 partial forces :FGL004: 4.ATOM 11.847238594 15.545181356 12.266046841 partial forces ------- LaVO3.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24325E+00 :EFG001: EFG = 1.85600 *10**21 V / m**2 V20 TOT/SRF= -1.06607 -0.02442 V22 TOT/SRF= 0.44389 0.00600 V22M TOT/SRF= -1.15796 -0.04580 V21 TOT/SRF= -0.39661 -0.00611 V21M TOT/SRF= -0.51840 -0.00442 1.05938 -1.15796 -0.39661 1.85600 0.00000 0.00000 -1.15796 0.17160 -0.51840 0.00000 -0.20903 0.00000 -0.39661 -0.51840 -1.23099 0.00000 0.00000 -1.64696 MAIN DIRECTIONS OF THE EFG 1.0000 0.6727 0.3691 -0.6832 1.0000 0.5201 -0.0137 -0.7683 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.5 :ETA001: ASYMM. ETA = 0.77475 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28780E+00 :EFG002: EFG = -11.40740 *10**21 V / m**2 V20 TOT/SRF= 2.60511 0.00746 V22 TOT/SRF= -3.42167 -0.01253 V22M TOT/SRF= 9.29345 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92574 9.29345 0.00000 -11.40740 0.00000 0.00000 9.29345 1.91761 0.00000 0.00000 8.39928 0.00000 0.00000 0.00000 3.00813 0.00000 0.00000 3.00813 MAIN DIRECTIONS OF THE EFG 1.0000 0.6974 0.0000 -0.6974 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47260 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71527E+00 :EFG003: EFG = 3.92159 *10**21 V / m**2 V20 TOT/SRF= 3.39620 0.62668 V22 TOT/SRF= -0.70555 0.09530 V22M TOT/SRF= -0.29980 -0.07221 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66635 -0.29980 0.00000 -2.72740 0.00000 0.00000 -0.29980 -1.25525 0.00000 0.00000 -1.19419 0.00000 0.00000 0.00000 3.92159 0.00000 0.00000 3.92159 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2036 0.0000 0.2036 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.5 :ETA003: ASYMM. ETA = 0.39097 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72145E+00 :EFG004: EFG = 3.76378 *10**21 V / m**2 V20 TOT/SRF= 1.05901 0.16504 V22 TOT/SRF= 1.28290 0.27911 V22M TOT/SRF= -0.52718 0.06376 V21 TOT/SRF= -2.79154 -0.53420 V21M TOT/SRF= -0.81701 0.01575 0.67148 -0.52718 -2.79154 3.76378 0.00000 0.00000 -0.52718 -1.89432 -0.81701 0.00000 -2.82048 0.00000 -2.79154 -0.81701 1.22284 0.00000 0.00000 -0.94330 MAIN DIRECTIONS OF THE EFG -0.8923 0.6974 -0.7969 -0.0613 1.0000 1.0000 1.0000 0.6836 -0.6498 :ANG004: ANGLE WITH OLD X-AXIS = 130.1 :ETA004: ASYMM. ETA = 0.49875 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.812294176 -0.964166252 -6.743718216 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 61.349216237 -57.258554685 22.026898291 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 66.463034740 28.422717928 45.871499442 38.798062211 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457804E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457804E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6180400E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6180400E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5243917E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5243917E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5195785E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5195785E-03 :DEN : DENSITY INTEGRAL = -30184.65227733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92649 -0.92649 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28999 -0.28999 :VZERO:v0,v0c,v0x -1.82492 -0.92649 -0.89843 v5,v5c,v5x -1.82492 -0.92649 -0.89843 :VZERY:v0,v0c,v0x -1.22021 -0.28999 -0.93022 v5,v5c,v5x -1.22021 -0.28999 -0.93022 :VZERX:v0,v0c,v0x -1.87698 -0.96599 -0.91099 v5,v5c,v5x -1.87698 -0.96599 -0.91099 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0707 E(BOTTOM)= -4.319 E(TOP)= -3.823 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1621 E(BOTTOM)= -2.549 E(TOP)= -1.775 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6673 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 190 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3546 E(BOTTOM)= -1.176 E(TOP)= 0.467 3 4 196 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5876 E(BOTTOM)= -1.576 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5837 E(BOTTOM)= -1.571 E(TOP)= 0.404 1 2 197 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0209218 -4.0207260 -4.0205492 -4.0203672 -2.1106857 :EIG00006: -2.1097686 -2.1096698 -2.1084835 -2.0991857 -2.0989462 :EIG00011: -2.0981229 -2.0978431 -2.0955449 -2.0949636 -2.0939426 :EIG00016: -2.0936428 -1.6359977 -1.6313441 -1.6272565 -1.6239720 :EIG00021: -0.7231269 -0.6825935 -0.6782134 -0.6653594 -0.6573988 :EIG00026: -0.6539148 -0.6312677 -0.6309749 -0.6263776 -0.6232563 :EIG00031: -0.6111288 -0.6090361 -0.4457678 -0.4410221 -0.4369989 :EIG00036: -0.4337467 -0.4213419 -0.4150179 -0.4122903 -0.4094402 :EIG00041: -0.4072512 -0.3814771 -0.3613779 -0.3587438 0.2392952 :EIG00046: 0.2591489 0.2699121 0.2760869 0.3160645 0.3188694 :EIG00051: 0.3221993 0.3481878 0.3495059 0.3512867 0.3610361 :EIG00056: 0.3684202 0.3763053 0.3769311 0.3830526 0.3840178 :EIG00061: 0.3883551 0.3947832 0.4060593 0.4262780 0.4317973 :EIG00066: 0.4498962 0.4586073 0.4713751 0.4780695 0.4801743 :EIG00071: 0.4980654 0.5086542 0.5139702 0.5154302 0.5187774 :EIG00076: 0.5262874 0.5403877 0.5496764 0.5521944 0.5576017 :EIG00081: 0.7180476 0.7293810 0.7316532 0.7443254 0.8051898 :EIG00086: 0.8057667 0.8218842 0.8302728 0.8378394 0.8413378 :EIG00091: 0.8517283 0.8526774 0.9008502 0.9061826 0.9078708 :EIG00096: 0.9138796 0.9155856 0.9207851 0.9224676 0.9257903 :EIG00101: 0.9298573 0.9317229 0.9328057 0.9337930 0.9348935 :EIG00106: 0.9381281 0.9393984 0.9395885 0.9401503 0.9413060 :EIG00111: 0.9440806 0.9452540 0.9462500 0.9489551 0.9493930 :EIG00116: 0.9506586 0.9520902 0.9535180 0.9554392 0.9561335 :EIG00121: 0.9568830 0.9597833 0.9603343 0.9628640 0.9713855 :EIG00126: 0.9938462 1.0081737 1.0134509 1.0158136 1.0203561 :EIG00131: 1.0482485 1.0762423 1.0825748 1.0982709 1.0993629 :EIG00136: 1.1004316 1.1062647 1.1132851 1.1187744 1.1345014 :EIG00141: 1.1369169 1.1605153 1.1941212 1.1988702 1.2127407 :EIG00146: 1.2253329 1.2280851 1.2352947 1.2438218 1.3776624 :EIG00151: 1.4531739 1.4617403 1.5230723 1.5524911 1.5903938 :EIG00156: 1.6534249 1.6827032 1.6865811 1.6929751 1.7089628 :EIG00161: 1.7195508 1.7318096 1.7485085 1.7599777 1.7714131 :EIG00166: 1.7724133 1.7880592 1.8129815 1.8140412 1.8307415 :EIG00171: 1.8370200 1.8759252 1.8904171 1.9081055 1.9127068 :EIG00176: 1.9473781 1.9620712 1.9666073 1.9971478 2.0048780 :EIG00181: 2.0500755 2.0668500 2.0751285 2.1082274 2.1118849 :EIG00186: 2.1393784 2.1447974 2.1513398 2.1590904 2.2351389 :EIG00191: 2.2451072 2.2477414 2.2669662 2.2734071 2.2895564 :EIG00196: 2.3005794 2.3056334 2.3240648 2.3268165 2.4006257 :EIG00201: 2.4083081 2.4181627 2.4367215 2.4651338 2.4805592 :EIG00206: 2.4935580 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.535666 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9948 2.4141 0.0330 1.9980 1.9985 1.9983 0.5227 0.4239 0.5052 0.3731 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9836 5.8431 -2.0870 0.0504 -0.5900 0.0050 -0.5819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3443 0.1518 0.3659 2.3637 0.6615 0.0280 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: 1.08340 -1.17873 0.17777 -1.26117 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.723187 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9321 5.2431 0.3784 0.1606 1.7510 1.7466 1.7455 0.0657 0.0828 0.0706 0.0776 0.0816 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: 1.8848 -1.6206 4.9478 -0.4328 0.0157 -0.6030 0.0053 -0.5968 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: 0.0473 0.4544 0.2953 0.4579 0.3627 0.4337 0.1553 0.4329 QXX QXY QYY QZZ UP TO R :VZZ002: -4.91811 9.28100 1.89398 3.02413 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.643121 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6853 3.9359 0.0168 0.0040 1.3375 1.3162 1.2821 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6244 0.0417 -0.7077 0.0053 -1.2451 0.0014 -1.6356 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: 0.0155 0.3921 3.8942 0.4079 0.0115 0.6093 0.0026 0.5949 QXX QXY QYY QZZ UP TO R :VZZ003: -2.38952 -0.22065 -0.74237 3.13189 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.638319 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9324 0.0164 0.0039 1.3069 1.3248 1.3006 0.0037 0.0026 0.0033 0.0035 0.0032 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6689 -0.6211 0.0378 -0.7246 0.0049 -1.2846 0.0013 -1.6812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3871 3.8945 0.4109 0.0114 0.6115 0.0026 0.5985 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47558 -0.60764 -1.48927 1.01368 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.975488 :SUM : SUM OF EIGENVALUES = -84.971936598 :XSUM : SUM OF EIGENVALUES = -118.325159140 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0866373148 Phidc= 30.4973284239 Eimp-TrlogGimp= -3.25184955426 Tr(Sigma*G)/2-Phidc= -19.4106911091 = 16.8207210127 sum_i Sigma_oo(i)*n(i)/2= 17.4193611297 *n/2= 17.5080905478 :EORB -5.70663843012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.072307258 Ry :2S 001: 2S -43.150995783 Ry :2PP001: 2P* -36.185563471 Ry :2P 001: 2P -35.663914740 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.575225935 0.328560887 0.472157410 0.000000000 :1S 002: 1S -2844.591533521 Ry :2S 002: 2S -451.577202870 Ry :2PP002: 2P* -425.791310852 Ry :2P 002: 2P -395.426035490 Ry :3S 002: 3S -95.582491916 Ry :3PP002: 3P* -84.716511680 Ry :3P 002: 3P -78.798027572 Ry :3DD002: 3D* -59.776226028 Ry :3D 002: 3D -58.510069566 Ry :4S 002: 4S -18.287172727 Ry :4PP002: 4P* -14.290238660 Ry :4P 002: 4P -13.032326104 Ry :4DD002: 4D* -6.483585548 Ry :4D 002: 4D -6.265415490 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 36.133917465 32.050959409 -16.685202796 0.000000000 :1S 003: 1S -36.457172584 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.910087646 -16.065472450 -28.935373121 -25.711869318 :1S 004: 1S -36.455834921 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846810 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.189069 0.000000 9866.099250 9983.288319 :RTO002: 2 491.627526 0.000000 537553.476515 538045.104041 :RTO003: 3 14.966916 0.000000 304.062593 319.029509 :RTO004: 4 14.962113 0.000000 304.064534 319.026647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2613907 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5356657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7216555 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6431210 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6383193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.96971 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2751986 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5357170 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7276606 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6428536 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6374845 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047976 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0036170 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005506 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010236 :DIS : CHARGE DISTANCE ( 0.0047976 for atom 1 spin 1) 0.0022025 :BIG check (qbig,qrms,qtot) 0.160D-02 0.196D-02 0.220D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50017 DISTAN 7.852E-02 % :CHARG: CLM CHARGE /ATOM 91.50224 DISTAN 3.540E-03 % Step History 1 1.6454E-01 1.0008E+00 2.6808E-03 1.0000E+00 2 1.5900E-01 9.9452E-01 3.5733E-03 1.0000E+00 3 1.5662E-01 1.0001E+00 4.1939E-03 1.0000E+00 4 1.5551E-01 1.0120E+00 4.3631E-03 1.0000E+00 5 1.5403E-01 9.8799E-01 4.4335E-03 1.0000E+00 6 1.5421E-01 1.0023E+00 2.2072E-03 1.0000E+00 7 1.5349E-01 6.4768E-01 3.1194E-02 1.0000E+00 8 1.8636E-01 6.4768E-01 1.6781E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 11 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.463193E+00 0.000000E+00 6.808204E-01 7.998482E+00 1.346165E+01 0.000000E+00 2 3.112342E-04 0.000000E+00 6.811499E-01 1.493509E-03 1.825683E-03 0.000000E+00 3 1.209558E-05 0.000000E+00 6.820719E-01 1.553672E-05 2.755171E-05 0.000000E+00 4 3.145186E-06 0.000000E+00 6.822904E-01 5.563070E-06 9.113410E-06 0.000000E+00 5 3.231804E-08 0.000000E+00 6.807692E-01 9.847674E-08 1.237955E-07 0.000000E+00 6 2.137856E-07 0.000000E+00 6.808154E-01 1.673089E-06 2.362063E-06 0.000000E+00 7 6.572708E-07 0.000000E+00 6.807708E-01 1.047534E-06 1.942971E-06 0.000000E+00 8 9.260918E-07 0.000000E+00 6.948335E-01 8.727925E-07 1.231800E-06 0.000000E+00 :INFO : / 0.136D+01 0.146D+01 :INFO : Ratio Explained 1.229E-05 Expected diagonalization 8.4294E-08 2.5000E-04 :INFO : Singular value 1.346E+01 Weight 1.000E+00 Projections 1.147E-02 2.689E-03 :INFO : Singular value 1.826E-03 Weight 9.816E-01 Projections 1.848E-02 -1.309E-01 :INFO : Singular value 2.756E-05 Weight 1.200E-02 Projections 1.691E-02 -5.449E-03 :INFO : Singular value 9.142E-06 Weight 1.335E-03 Projections 1.780E-02 -6.845E-04 :INFO : Singular value 2.398E-06 Weight 9.198E-05 Projections 1.823E-02 -8.984E-04 :INFO : Singular value 1.931E-06 Weight 5.967E-05 Projections 1.707E-02 2.219E-04 :INFO : Singular value 1.217E-06 Weight 2.371E-05 Projections 1.587E-02 1.627E-04 :INFO : Singular value 1.238E-07 Weight 2.451E-07 Projections -1.233E-01 4.935E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 65.88 8.390E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 80.19 3.439E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.67 :INFO : Bounds 0.262D+00 0.200D+00 0.163D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 5.00 RED 0.130 PRED 0.168 NEXT 0.921 COND 1.68E+00 :INFOA : Angle MSEC to MSR1 Full 4.00 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.965E-03 |PRATT|= 1.765E-02 ANGLE= 16.7 DEGREES :DIRQ : |MSR1|= 5.192E-03 |PRATT|= 1.296E-02 ANGLE= 67.3 DEGREES :DIR : |MSR1|= 7.907E-03 |PRATT|= 2.189E-02 ANGLE= 43.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.163 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2799944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5355643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7262547 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6428806 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6376509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.73771073 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.304 -0.636 -6.272 0.000 partial forces :FOR003: 3.ATOM 25.767 -25.208 5.342 0.000 partial forces :FOR004: 4.ATOM 24.714 12.357 16.936 13.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.272 0.000 -0.636 partial forces :FCA003: 3.ATOM 5.342 0.000 -25.208 partial forces :FCA004: 4.ATOM 12.357 16.936 13.086 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.271560806 0.000000000 -0.635605365 partial forces :FGL003: 3.ATOM 5.341695495 0.000000000 -25.207595276 partial forces :FGL004: 4.ATOM 12.357245478 16.936126321 13.086192893 partial forces ------- LaVO3.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24356E+00 :EFG001: EFG = 1.84472 *10**21 V / m**2 V20 TOT/SRF= -1.05950 -0.02426 V22 TOT/SRF= 0.44192 0.00587 V22M TOT/SRF= -1.15071 -0.04556 V21 TOT/SRF= -0.39567 -0.00605 V21M TOT/SRF= -0.51764 -0.00437 1.05362 -1.15071 -0.39567 1.84472 0.00000 0.00000 -1.15071 0.16978 -0.51764 0.00000 -0.20528 0.00000 -0.39567 -0.51764 -1.22340 0.00000 0.00000 -1.63944 MAIN DIRECTIONS OF THE EFG 1.0000 0.6722 0.3696 -0.6828 1.0000 0.5212 -0.0138 -0.7696 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.5 :ETA001: ASYMM. ETA = 0.77744 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28767E+00 :EFG002: EFG = -11.41028 *10**21 V / m**2 V20 TOT/SRF= 2.60900 0.00742 V22 TOT/SRF= -3.41745 -0.01249 V22M TOT/SRF= 9.29568 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92376 9.29568 0.00000 -11.41028 0.00000 0.00000 9.29568 1.91115 0.00000 0.00000 8.39767 0.00000 0.00000 0.00000 3.01261 0.00000 0.00000 3.01261 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47195 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71551E+00 :EFG003: EFG = 3.93065 *10**21 V / m**2 V20 TOT/SRF= 3.40404 0.62639 V22 TOT/SRF= -0.70245 0.09541 V22M TOT/SRF= -0.29790 -0.07221 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66777 -0.29790 0.00000 -2.72833 0.00000 0.00000 -0.29790 -1.26288 0.00000 0.00000 -1.20232 0.00000 0.00000 0.00000 3.93065 0.00000 0.00000 3.93065 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2033 0.0000 0.2033 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.5 :ETA003: ASYMM. ETA = 0.38823 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72175E+00 :EFG004: EFG = 3.77389 *10**21 V / m**2 V20 TOT/SRF= 1.06034 0.16491 V22 TOT/SRF= 1.28814 0.27903 V22M TOT/SRF= -0.52559 0.06380 V21 TOT/SRF= -2.79899 -0.53398 V21M TOT/SRF= -0.81435 0.01583 0.67595 -0.52559 -2.79899 3.77389 0.00000 0.00000 -0.52559 -1.90032 -0.81435 0.00000 -2.82272 0.00000 -2.79899 -0.81435 1.22438 0.00000 0.00000 -0.95118 MAIN DIRECTIONS OF THE EFG -0.8932 0.6967 -0.7970 -0.0608 1.0000 1.0000 1.0000 0.6830 -0.6511 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49592 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 4.762133865 -0.836357405 -4.688115319 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 60.002673720 -55.837384834 21.966048995 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 64.929396183 27.762544765 44.638650653 38.111133080 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457221E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457221E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6183301E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6183301E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5242662E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5242662E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193552E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193552E-03 :DEN : DENSITY INTEGRAL = -30184.48824460 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92670 -0.92670 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28982 -0.28982 :VZERO:v0,v0c,v0x -1.82520 -0.92670 -0.89849 v5,v5c,v5x -1.82520 -0.92670 -0.89849 :VZERY:v0,v0c,v0x -1.22012 -0.28982 -0.93030 v5,v5c,v5x -1.22012 -0.28982 -0.93030 :VZERX:v0,v0c,v0x -1.87731 -0.96628 -0.91103 v5,v5c,v5x -1.87731 -0.96628 -0.91103 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0706 E(BOTTOM)= -4.319 E(TOP)= -3.823 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1620 E(BOTTOM)= -2.549 E(TOP)= -1.775 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3551 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 196 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5873 E(BOTTOM)= -1.576 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5833 E(BOTTOM)= -1.571 E(TOP)= 0.404 1 2 199 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0208539 -4.0206582 -4.0204815 -4.0202996 -2.1105212 :EIG00006: -2.1096036 -2.1095086 -2.1083199 -2.0991227 -2.0988823 :EIG00011: -2.0980643 -2.0977811 -2.0955137 -2.0949303 -2.0939142 :EIG00016: -2.0936148 -1.6365249 -1.6318775 -1.6277947 -1.6245136 :EIG00021: -0.7229112 -0.6823639 -0.6780092 -0.6651779 -0.6572287 :EIG00026: -0.6537376 -0.6309879 -0.6306894 -0.6261545 -0.6229594 :EIG00031: -0.6108656 -0.6086779 -0.4460630 -0.4413594 -0.4373640 :EIG00036: -0.4341190 -0.4217538 -0.4153770 -0.4126372 -0.4098019 :EIG00041: -0.4075677 -0.3817143 -0.3616300 -0.3590007 0.2395884 :EIG00046: 0.2594576 0.2701518 0.2763111 0.3163219 0.3191768 :EIG00051: 0.3225114 0.3484498 0.3497359 0.3515760 0.3612648 :EIG00056: 0.3685950 0.3764865 0.3771674 0.3833006 0.3842837 :EIG00061: 0.3886000 0.3950231 0.4063044 0.4264547 0.4320438 :EIG00066: 0.4501132 0.4588341 0.4716217 0.4782531 0.4804388 :EIG00071: 0.4982890 0.5088973 0.5142048 0.5157441 0.5191093 :EIG00076: 0.5265849 0.5406685 0.5499684 0.5524894 0.5579077 :EIG00081: 0.7182045 0.7294942 0.7317909 0.7444507 0.8052800 :EIG00086: 0.8058961 0.8220157 0.8303883 0.8379294 0.8414284 :EIG00091: 0.8518062 0.8527878 0.9008490 0.9062922 0.9078166 :EIG00096: 0.9136018 0.9152553 0.9201252 0.9218459 0.9251782 :EIG00101: 0.9293209 0.9312068 0.9324278 0.9331308 0.9341903 :EIG00106: 0.9374394 0.9387886 0.9389423 0.9394770 0.9406264 :EIG00111: 0.9435404 0.9445603 0.9455579 0.9482656 0.9487247 :EIG00116: 0.9499787 0.9514488 0.9527944 0.9547654 0.9554354 :EIG00121: 0.9561910 0.9591409 0.9596673 0.9621776 0.9709058 :EIG00126: 0.9934988 1.0082530 1.0132931 1.0155951 1.0202516 :EIG00131: 1.0480781 1.0762050 1.0825735 1.0982078 1.0993540 :EIG00136: 1.1004495 1.1062179 1.1132106 1.1186849 1.1345105 :EIG00141: 1.1368763 1.1603867 1.1938929 1.1986300 1.2126259 :EIG00146: 1.2252226 1.2279534 1.2351572 1.2436064 1.3777411 :EIG00151: 1.4532271 1.4617730 1.5231039 1.5525592 1.5904473 :EIG00156: 1.6535983 1.6827885 1.6866480 1.6930124 1.7091028 :EIG00161: 1.7196938 1.7318553 1.7485400 1.7601402 1.7716467 :EIG00166: 1.7725149 1.7881815 1.8130494 1.8141439 1.8308637 :EIG00171: 1.8370822 1.8759931 1.8904677 1.9081249 1.9128347 :EIG00176: 1.9474331 1.9621879 1.9667324 1.9972633 2.0050025 :EIG00181: 2.0501677 2.0669405 2.0751703 2.1083055 2.1119800 :EIG00186: 2.1393292 2.1448638 2.1513959 2.1591303 2.2351464 :EIG00191: 2.2451051 2.2478014 2.2670315 2.2734375 2.2896012 :EIG00196: 2.3006705 2.3056900 2.3241695 2.3268603 2.4007200 :EIG00201: 2.4084073 2.4182558 2.4368237 2.4651545 2.4807217 :EIG00206: 2.4936491 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.528061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9948 2.4065 0.0330 1.9980 1.9985 1.9983 0.5212 0.4234 0.4998 0.3732 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9836 5.8431 -2.0870 0.0504 -0.5897 0.0050 -0.5816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3473 0.1517 0.3661 2.3561 0.6613 0.0280 0.3993 QXX QXY QYY QZZ UP TO R :VZZ001: 1.14731 -1.27095 0.19568 -1.34299 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.723989 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2435 0.3787 0.1606 1.7511 1.7467 1.7457 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6212 4.9485 -0.4333 0.0157 -0.6027 0.0053 -0.5965 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: 0.0473 0.4548 0.2950 0.4579 0.3630 0.4334 0.1553 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.91948 9.28614 1.89829 3.02119 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.642571 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9354 0.0167 0.0040 1.3373 1.3160 1.2820 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6242 0.0416 -0.7084 0.0053 -1.2454 0.0014 -1.6357 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: 0.0155 0.3928 3.8937 0.4081 0.0114 0.6085 0.0026 0.5946 QXX QXY QYY QZZ UP TO R :VZZ003: -2.39102 -0.22472 -0.73518 3.12620 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.637418 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9315 0.0163 0.0039 1.3067 1.3245 1.3003 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6207 0.0378 -0.7253 0.0049 -1.2849 0.0013 -1.6812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3877 3.8938 0.4111 0.0114 0.6108 0.0026 0.5983 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47370 -0.61092 -1.48571 1.01201 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.933159 :SUM : SUM OF EIGENVALUES = -84.989673038 :XSUM : SUM OF EIGENVALUES = -118.387550286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0922118198 Phidc= 30.486587038 Eimp-TrlogGimp= -2.90502981461 Tr(Sigma*G)/2-Phidc= -19.3943752182 = 16.8289374595 sum_i Sigma_oo(i)*n(i)/2= 17.4323463188 *n/2= 17.5104732633 :EORB -5.70184164628 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.072892960 Ry :2S 001: 2S -43.151289783 Ry :2PP001: 2P* -36.185894554 Ry :2P 001: 2P -35.664243022 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1.246171183 0.202835869 -1.229552856 0.000000000 :1S 002: 1S -2844.592552316 Ry :2S 002: 2S -451.578196920 Ry :2PP002: 2P* -425.792307132 Ry :2P 002: 2P -395.427030749 Ry :3S 002: 3S -95.583479497 Ry :3PP002: 3P* -84.717499860 Ry :3P 002: 3P -78.799014759 Ry :3DD002: 3D* -59.777213679 Ry :3D 002: 3D -58.511056998 Ry :4S 002: 4S -18.288099660 Ry :4PP002: 4P* -14.291159491 Ry :4P 002: 4P -13.033239875 Ry :4DD002: 4D* -6.484477896 Ry :4D 002: 4D -6.266304840 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.801698906 31.699709008 -16.640014824 0.000000000 :1S 003: 1S -36.456909794 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.541666739 -15.937582081 -28.645783728 -25.517104605 :1S 004: 1S -36.455280671 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846865 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.192232 0.000000 9866.103981 9983.296212 :RTO002: 2 491.689771 0.000000 537553.492074 538045.181845 :RTO003: 3 14.966599 0.000000 304.062543 319.029141 :RTO004: 4 14.961170 0.000000 304.064331 319.025500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2560234 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5280608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7224574 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6425715 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6374175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92772 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2799944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5355643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7262547 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6428806 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6376509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0089248 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024067 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006726 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005512 :DIS : CHARGE DISTANCE ( 0.0089248 for atom 1 spin 1) 0.0026213 :BIG check (qbig,qrms,qtot) 0.297D-02 0.294D-02 0.262D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50131 DISTAN 1.994E-01 % :CHARG: CLM CHARGE /ATOM 91.50216 DISTAN 7.941E-03 % Step History 1 1.5900E-01 9.9452E-01 3.5733E-03 1.0000E+00 2 1.5662E-01 1.0001E+00 4.1939E-03 1.0000E+00 3 1.5551E-01 1.0120E+00 4.3631E-03 1.0000E+00 4 1.5403E-01 9.8799E-01 4.4335E-03 1.0000E+00 5 1.5421E-01 1.0023E+00 2.2072E-03 1.0000E+00 6 1.5349E-01 6.4768E-01 3.1194E-02 1.0000E+00 7 1.8636E-01 1.2970E-01 1.6781E-01 1.0000E+00 8 1.6294E-01 1.2970E-01 9.2057E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 12 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.317917E+00 0.000000E+00 7.536489E-01 6.992801E+00 1.229451E+01 0.000000E+00 2 -5.334652E-02 0.000000E+00 7.547543E-01 1.006031E+00 9.689238E-01 0.000000E+00 3 3.217855E-04 0.000000E+00 7.548896E-01 1.158065E-03 1.447238E-03 0.000000E+00 4 4.007554E-06 0.000000E+00 7.529432E-01 5.471365E-06 9.518381E-06 0.000000E+00 5 1.069853E-06 0.000000E+00 7.536186E-01 1.737210E-06 2.730779E-07 0.000000E+00 6 9.698382E-08 0.000000E+00 7.535178E-01 1.855844E-07 1.403599E-06 0.000000E+00 7 6.247587E-07 0.000000E+00 7.839791E-01 1.134223E-06 2.498103E-06 0.000000E+00 8 3.479849E-07 0.000000E+00 -4.245276E-02 8.443236E-07 2.160413E-06 0.000000E+00 :INFO : / 0.135D+01 0.131D+01 :INFO : Ratio Explained 8.105E-06 Expected diagonalization 2.3842E-07 2.5000E-04 :INFO : Singular value 1.230E+01 Weight 1.000E+00 Projections 4.391E-02 2.283E-03 :INFO : Singular value 9.686E-01 Weight 1.000E+00 Projections 4.152E-02 4.596E-02 :INFO : Singular value 1.447E-03 Weight 9.710E-01 Projections 4.727E-02 -2.914E-01 :INFO : Singular value 9.530E-06 Weight 1.451E-03 Projections 4.370E-02 1.249E-04 :INFO : Singular value 2.509E-06 Weight 1.007E-04 Projections 4.291E-02 -4.653E-04 :INFO : Singular value 2.150E-06 Weight 7.396E-05 Projections 3.969E-02 4.049E-04 :INFO : Singular value 1.406E-06 Weight 3.162E-05 Projections -2.647E-01 6.015E-06 :INFO : Singular value 2.724E-07 Weight 1.187E-06 Projections 7.587E-02 4.688E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 163.04 1.129E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 163.16 2.904E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.137D+00 0.200D+00 0.527D+00 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 4.74 RED 2.433 PRED 0.921 NEXT 0.284 COND 1.54E+00 :INFOA : Angle MSEC to MSR1 Full 11.48 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.027E-03 |PRATT|= 4.257E-02 ANGLE= 168.2 DEGREES :DIRQ : |MSR1|= 1.437E-03 |PRATT|= 2.906E-02 ANGLE= 105.5 DEGREES :DIR : |MSR1|= 3.351E-03 |PRATT|= 5.154E-02 ANGLE= 142.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.137 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2766842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5360381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7263303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6429509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6377548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76670955 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.951 -0.634 -5.918 0.000 partial forces :FOR003: 3.ATOM 24.718 -24.138 5.326 0.000 partial forces :FOR004: 4.ATOM 23.542 11.825 15.993 12.594 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.918 0.000 -0.634 partial forces :FCA003: 3.ATOM 5.326 0.000 -24.138 partial forces :FCA004: 4.ATOM 11.825 15.993 12.594 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.917668175 0.000000000 -0.633521536 partial forces :FGL003: 3.ATOM 5.326034171 0.000000000 -24.137675826 partial forces :FGL004: 4.ATOM 11.824962684 15.992866925 12.594028475 partial forces ------- LaVO3.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24365E+00 :EFG001: EFG = 1.84334 *10**21 V / m**2 V20 TOT/SRF= -1.05879 -0.02427 V22 TOT/SRF= 0.44178 0.00586 V22M TOT/SRF= -1.14972 -0.04556 V21 TOT/SRF= -0.39525 -0.00605 V21M TOT/SRF= -0.51720 -0.00438 1.05307 -1.14972 -0.39525 1.84334 0.00000 0.00000 -1.14972 0.16951 -0.51720 0.00000 -0.20519 0.00000 -0.39525 -0.51720 -1.22258 0.00000 0.00000 -1.63815 MAIN DIRECTIONS OF THE EFG 1.0000 0.6720 0.3695 -0.6826 1.0000 0.5211 -0.0138 -0.7694 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.5 :ETA001: ASYMM. ETA = 0.77737 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28755E+00 :EFG002: EFG = -11.40922 *10**21 V / m**2 V20 TOT/SRF= 2.60878 0.00742 V22 TOT/SRF= -3.41797 -0.01249 V22M TOT/SRF= 9.29449 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92415 9.29449 0.00000 -11.40922 0.00000 0.00000 9.29449 1.91179 0.00000 0.00000 8.39686 0.00000 0.00000 0.00000 3.01236 0.00000 0.00000 3.01236 MAIN DIRECTIONS OF THE EFG 1.0000 0.6977 0.0000 -0.6977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47194 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71545E+00 :EFG003: EFG = 3.92809 *10**21 V / m**2 V20 TOT/SRF= 3.40183 0.62609 V22 TOT/SRF= -0.70321 0.09539 V22M TOT/SRF= -0.29825 -0.07221 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.66725 -0.29825 0.00000 -2.72789 0.00000 0.00000 -0.29825 -1.26084 0.00000 0.00000 -1.20021 0.00000 0.00000 0.00000 3.92809 0.00000 0.00000 3.92809 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2033 0.0000 0.2033 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.5 :ETA003: ASYMM. ETA = 0.38891 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72170E+00 :EFG004: EFG = 3.77130 *10**21 V / m**2 V20 TOT/SRF= 1.05996 0.16483 V22 TOT/SRF= 1.28690 0.27890 V22M TOT/SRF= -0.52593 0.06379 V21 TOT/SRF= -2.79706 -0.53373 V21M TOT/SRF= -0.81486 0.01582 0.67493 -0.52593 -2.79706 3.77130 0.00000 0.00000 -0.52593 -1.89887 -0.81486 0.00000 -2.82199 0.00000 -2.79706 -0.81486 1.22394 0.00000 0.00000 -0.94931 MAIN DIRECTIONS OF THE EFG -0.8930 0.6968 -0.7970 -0.0609 1.0000 1.0000 1.0000 0.6831 -0.6509 :ANG004: ANGLE WITH OLD X-AXIS = 130.1 :ETA004: ASYMM. ETA = 0.49656 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 4.091035574 -0.877214519 -3.995881224 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 59.955570449 -55.786030465 21.967913710 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 64.846390470 27.730455958 44.570490246 38.072924351 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457202E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457202E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6183284E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6183284E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5244235E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5244235E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5195008E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5195008E-03 :DEN : DENSITY INTEGRAL = -30184.49879421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92661 -0.92661 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28969 -0.28969 :VZERO:v0,v0c,v0x -1.82507 -0.92661 -0.89846 v5,v5c,v5x -1.82507 -0.92661 -0.89846 :VZERY:v0,v0c,v0x -1.21996 -0.28969 -0.93026 v5,v5c,v5x -1.21996 -0.28969 -0.93026 :VZERX:v0,v0c,v0x -1.87717 -0.96617 -0.91099 v5,v5c,v5x -1.87717 -0.96617 -0.91099 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0702 E(BOTTOM)= -4.318 E(TOP)= -3.822 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1616 E(BOTTOM)= -2.549 E(TOP)= -1.775 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6679 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.177 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5874 E(BOTTOM)= -1.576 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5833 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 198 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0204432 -4.0202474 -4.0200707 -4.0198887 -2.1101401 :EIG00006: -2.1092217 -2.1091271 -2.1079374 -2.0987375 -2.0984966 :EIG00011: -2.0976778 -2.0973949 -2.0951265 -2.0945428 -2.0935255 :EIG00016: -2.0932261 -1.6366380 -1.6319907 -1.6279086 -1.6246277 :EIG00021: -0.7229216 -0.6823720 -0.6780218 -0.6651938 -0.6572499 :EIG00026: -0.6537566 -0.6309835 -0.6306847 -0.6261645 -0.6229512 :EIG00031: -0.6108677 -0.6086581 -0.4461560 -0.4414595 -0.4374676 :EIG00036: -0.4342238 -0.4218640 -0.4154773 -0.4127359 -0.4099023 :EIG00041: -0.4076617 -0.3817940 -0.3617095 -0.3590805 0.2396231 :EIG00046: 0.2595106 0.2701583 0.2763556 0.3164137 0.3192813 :EIG00051: 0.3226180 0.3484605 0.3497310 0.3515856 0.3612807 :EIG00056: 0.3686026 0.3764947 0.3771819 0.3833236 0.3842996 :EIG00061: 0.3886203 0.3950254 0.4062967 0.4264576 0.4320661 :EIG00066: 0.4501073 0.4588163 0.4716059 0.4782258 0.4804278 :EIG00071: 0.4982676 0.5088831 0.5141900 0.5157600 0.5191318 :EIG00076: 0.5265924 0.5406668 0.5499721 0.5524953 0.5579190 :EIG00081: 0.7184377 0.7297391 0.7320369 0.7447135 0.8055155 :EIG00086: 0.8061483 0.8222519 0.8306505 0.8382054 0.8417015 :EIG00091: 0.8520309 0.8530412 0.9010386 0.9065839 0.9079947 :EIG00096: 0.9135761 0.9152575 0.9200098 0.9217548 0.9250700 :EIG00101: 0.9292552 0.9311548 0.9324625 0.9330275 0.9340789 :EIG00106: 0.9373303 0.9386971 0.9388543 0.9393784 0.9405122 :EIG00111: 0.9435095 0.9444638 0.9454554 0.9481607 0.9486269 :EIG00116: 0.9498651 0.9513496 0.9526781 0.9546566 0.9553252 :EIG00121: 0.9560827 0.9590429 0.9595541 0.9620647 0.9708052 :EIG00126: 0.9934163 1.0084782 1.0132221 1.0155174 1.0201962 :EIG00131: 1.0479841 1.0763065 1.0825468 1.0981936 1.0994184 :EIG00136: 1.1005619 1.1062195 1.1132195 1.1186390 1.1346216 :EIG00141: 1.1369273 1.1603649 1.1937921 1.1985252 1.2125524 :EIG00146: 1.2251501 1.2278876 1.2350872 1.2435109 1.3777053 :EIG00151: 1.4531815 1.4617108 1.5230528 1.5525168 1.5904034 :EIG00156: 1.6536399 1.6827695 1.6866056 1.6929624 1.7090965 :EIG00161: 1.7197021 1.7318013 1.7484877 1.7601406 1.7716745 :EIG00166: 1.7725058 1.7881813 1.8130119 1.8141137 1.8308642 :EIG00171: 1.8370673 1.8759692 1.8904425 1.9081005 1.9128450 :EIG00176: 1.9473981 1.9621801 1.9667140 1.9972227 2.0049697 :EIG00181: 2.0501643 2.0669334 2.0751290 2.1083071 2.1120057 :EIG00186: 2.1392641 2.1448791 2.1513950 2.1591186 2.2350987 :EIG00191: 2.2450577 2.2477615 2.2670008 2.2733959 2.2895630 :EIG00196: 2.3006355 2.3056526 2.3241282 2.3268091 2.4006918 :EIG00201: 2.4083860 2.4182283 2.4368113 2.4650968 2.4806964 :EIG00206: 2.4936226 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.526293 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0868 5.9948 2.4048 0.0330 1.9980 1.9985 1.9983 0.5209 0.4231 0.4995 0.3729 0.5884 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9832 5.8430 -2.0866 0.0504 -0.5898 0.0050 -0.5816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0907 0.3471 0.1518 0.3660 2.3544 0.6614 0.0280 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: 1.14644 -1.27007 0.19607 -1.34251 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724150 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2435 0.3788 0.1607 1.7511 1.7467 1.7457 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6213 4.9485 -0.4334 0.0157 -0.6027 0.0053 -0.5965 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: 0.0474 0.4549 0.2949 0.4580 0.3631 0.4334 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.91966 9.28689 1.89934 3.02033 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.642609 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9354 0.0167 0.0040 1.3373 1.3160 1.2822 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6242 0.0416 -0.7086 0.0053 -1.2455 0.0014 -1.6356 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: 0.0155 0.3928 3.8938 0.4081 0.0114 0.6086 0.0026 0.5947 QXX QXY QYY QZZ UP TO R :VZZ003: -2.38740 -0.22497 -0.73040 3.11780 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.637362 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9315 0.0163 0.0039 1.3067 1.3245 1.3003 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6207 0.0377 -0.7255 0.0049 -1.2849 0.0013 -1.6811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3876 3.8938 0.4111 0.0114 0.6109 0.0026 0.5984 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47145 -0.61134 -1.48137 1.00992 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.927990 :SUM : SUM OF EIGENVALUES = -84.981563263 :XSUM : SUM OF EIGENVALUES = -118.371955251 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0922118198 Phidc= 30.486587038 Eimp-TrlogGimp= -2.90502981461 Tr(Sigma*G)/2-Phidc= -19.3943752182 = 16.8289374595 sum_i Sigma_oo(i)*n(i)/2= 17.4323463188 *n/2= 17.5104732633 :EORB -5.70184164628 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.072216727 Ry :2S 001: 2S -43.150658156 Ry :2PP001: 2P* -36.185255081 Ry :2P 001: 2P -35.663604202 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1.854206896 0.240092498 -1.838596967 0.000000000 :1S 002: 1S -2844.592761621 Ry :2S 002: 2S -451.578393896 Ry :2PP002: 2P* -425.792507031 Ry :2P 002: 2P -395.427229631 Ry :3S 002: 3S -95.583648303 Ry :3PP002: 3P* -84.717670091 Ry :3P 002: 3P -78.799183461 Ry :3DD002: 3D* -59.777386488 Ry :3D 002: 3D -58.511229277 Ry :4S 002: 4S -18.288233820 Ry :4PP002: 4P* -14.291292632 Ry :4P 002: 4P -13.033371402 Ry :4DD002: 4D* -6.484606996 Ry :4D 002: 4D -6.266433424 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.796118821 31.694048607 -16.638792190 0.000000000 :1S 003: 1S -36.456857324 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.525447067 -15.925962764 -28.631726025 -25.513736085 :1S 004: 1S -36.455151982 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846867 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.188681 0.000000 9866.102932 9983.291613 :RTO002: 2 491.685833 0.000000 537553.499711 538045.185543 :RTO003: 3 14.966309 0.000000 304.062469 319.028779 :RTO004: 4 14.960772 0.000000 304.064211 319.024984 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2572156 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5262934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226185 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6426089 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6373619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92219 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2766842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5360381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7263303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6429509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6377548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0112434 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024554 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007393 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007810 :DIS : CHARGE DISTANCE ( 0.0112434 for atom 1 spin 1) 0.0032000 :BIG check (qbig,qrms,qtot) 0.375D-02 0.366D-02 0.320D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50068 DISTAN 2.346E-01 % :CHARG: CLM CHARGE /ATOM 91.50218 DISTAN 8.783E-03 % Step History 1 1.5662E-01 1.0001E+00 4.1939E-03 1.0000E+00 2 1.5551E-01 1.0120E+00 4.3631E-03 1.0000E+00 3 1.5403E-01 9.8799E-01 4.4335E-03 1.0000E+00 4 1.5421E-01 1.0023E+00 2.2072E-03 1.0000E+00 5 1.5349E-01 6.4768E-01 3.1194E-02 1.0000E+00 6 1.8636E-01 1.2970E-01 1.6781E-01 1.0000E+00 7 1.6294E-01 2.4334E+00 9.2057E-01 1.0000E+00 8 1.3702E-01 2.4334E+00 2.8449E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 13 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.745580E+00 0.000000E+00 7.678968E-01 6.405433E+00 1.110301E+01 0.000000E+00 2 2.245678E-01 0.000000E+00 7.680244E-01 1.573655E+00 1.850357E+00 0.000000E+00 3 8.408909E-03 0.000000E+00 7.660898E-01 1.970348E-02 2.388470E-02 0.000000E+00 4 1.874036E-04 0.000000E+00 7.667923E-01 1.202115E-03 1.480830E-03 0.000000E+00 5 3.627615E-06 0.000000E+00 7.667072E-01 4.072831E-06 7.926933E-06 0.000000E+00 6 8.892000E-07 0.000000E+00 7.947407E-01 2.695620E-07 4.707903E-07 0.000000E+00 7 1.908285E-07 0.000000E+00 1.032539E-02 9.978904E-07 1.860386E-06 0.000000E+00 8 3.754149E-07 0.000000E+00 3.381727E-01 1.598606E-06 2.025142E-06 0.000000E+00 :INFO : / 0.142D+01 0.135D+01 :INFO : Ratio Explained 1.645E-05 Expected diagonalization 4.8789E-07 2.5000E-04 :INFO : Singular value 1.111E+01 Weight 1.000E+00 Projections 4.903E-02 4.286E-03 :INFO : Singular value 1.869E+00 Weight 1.000E+00 Projections 5.581E-02 -4.215E-02 :INFO : Singular value 2.364E-02 Weight 9.999E-01 Projections 5.406E-02 -7.406E-02 :INFO : Singular value 1.480E-03 Weight 9.723E-01 Projections 5.391E-02 -2.568E-01 :INFO : Singular value 7.976E-06 Weight 1.017E-03 Projections 5.080E-02 -3.247E-03 :INFO : Singular value 2.042E-06 Weight 6.673E-05 Projections -2.311E-01 2.354E-04 :INFO : Singular value 1.837E-06 Weight 5.398E-05 Projections 2.732E-02 -7.519E-05 :INFO : Singular value 4.699E-07 Weight 3.533E-06 Projections 7.162E-02 -1.461E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 13.03 1.394E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 14.49 1.353E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.117D+00 0.200D+00 0.713D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 4.47 RED 1.153 PRED 0.284 NEXT 0.210 COND 1.39E+00 :INFOA : Angle MSEC to MSR1 Full 4.47 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.502E-02 |PRATT|= 4.719E-02 ANGLE= 9.4 DEGREES :DIRQ : |MSR1|= 1.678E-02 |PRATT|= 3.215E-02 ANGLE= 29.8 DEGREES :DIR : |MSR1|= 2.252E-02 |PRATT|= 5.710E-02 ANGLE= 24.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.117 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.2951921 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5341805 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7248307 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6425705 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6373102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77060799 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.869 -0.637 -5.834 0.000 partial forces :FOR003: 3.ATOM 24.674 -24.092 5.329 0.000 partial forces :FOR004: 4.ATOM 23.476 11.804 15.939 12.559 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.834 0.000 -0.637 partial forces :FCA003: 3.ATOM 5.329 0.000 -24.092 partial forces :FCA004: 4.ATOM 11.804 15.939 12.559 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.834478191 0.000000000 -0.637122021 partial forces :FGL003: 3.ATOM 5.329121520 0.000000000 -24.091981858 partial forces :FGL004: 4.ATOM 11.804493194 15.938764221 12.559188266 partial forces ------- LaVO3.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24364E+00 :EFG001: EFG = 1.98652 *10**21 V / m**2 V20 TOT/SRF= -1.13305 -0.02545 V22 TOT/SRF= 0.46301 0.00618 V22M TOT/SRF= -1.24880 -0.04709 V21 TOT/SRF= -0.42689 -0.00649 V21M TOT/SRF= -0.54615 -0.00481 1.11718 -1.24880 -0.42689 1.98652 0.00000 0.00000 -1.24880 0.19116 -0.54615 0.00000 -0.23266 0.00000 -0.42689 -0.54615 -1.30834 0.00000 0.00000 -1.75386 MAIN DIRECTIONS OF THE EFG 1.0000 0.6793 0.3758 -0.6910 1.0000 0.5221 -0.0150 -0.7773 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.8 :ETA001: ASYMM. ETA = 0.76577 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28789E+00 :EFG002: EFG = -11.41240 *10**21 V / m**2 V20 TOT/SRF= 2.61252 0.00736 V22 TOT/SRF= -3.41816 -0.01252 V22M TOT/SRF= 9.29551 0.02771 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92651 9.29551 0.00000 -11.41240 0.00000 0.00000 9.29551 1.90982 0.00000 0.00000 8.39571 0.00000 0.00000 0.00000 3.01668 0.00000 0.00000 3.01668 MAIN DIRECTIONS OF THE EFG 1.0000 0.6977 0.0000 -0.6977 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47133 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71581E+00 :EFG003: EFG = 3.92676 *10**21 V / m**2 V20 TOT/SRF= 3.40067 0.62687 V22 TOT/SRF= -0.71101 0.09518 V22M TOT/SRF= -0.30443 -0.07251 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.67439 -0.30443 0.00000 -2.73682 0.00000 0.00000 -0.30443 -1.25237 0.00000 0.00000 -1.18994 0.00000 0.00000 0.00000 3.92676 0.00000 0.00000 3.92676 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2051 0.0000 0.2051 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.6 :ETA003: ASYMM. ETA = 0.39393 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72214E+00 :EFG004: EFG = 3.77223 *10**21 V / m**2 V20 TOT/SRF= 1.05880 0.16520 V22 TOT/SRF= 1.28763 0.27885 V22M TOT/SRF= -0.53172 0.06378 V21 TOT/SRF= -2.79813 -0.53420 V21M TOT/SRF= -0.81984 0.01555 0.67633 -0.53172 -2.79813 3.77223 0.00000 0.00000 -0.53172 -1.89893 -0.81984 0.00000 -2.83013 0.00000 -2.79813 -0.81984 1.22260 0.00000 0.00000 -0.94210 MAIN DIRECTIONS OF THE EFG -0.8934 0.6972 -0.7963 -0.0608 1.0000 1.0000 1.0000 0.6837 -0.6506 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.50051 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 7.101856365 -0.327653051 -7.094293996 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 58.386840588 -54.131597192 21.881346834 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 63.296698797 27.049337236 43.322970170 37.388844451 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457465E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457465E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6183748E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6183748E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5239061E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5239061E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5195870E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5195870E-03 :DEN : DENSITY INTEGRAL = -30184.32377056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92732 -0.92732 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28994 -0.28994 :VZERO:v0,v0c,v0x -1.82593 -0.92732 -0.89861 v5,v5c,v5x -1.82593 -0.92732 -0.89861 :VZERY:v0,v0c,v0x -1.22045 -0.28994 -0.93051 v5,v5c,v5x -1.22045 -0.28994 -0.93051 :VZERX:v0,v0c,v0x -1.87791 -0.96668 -0.91123 v5,v5c,v5x -1.87791 -0.96668 -0.91123 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0719 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1632 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6679 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 195 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5873 E(BOTTOM)= -1.576 E(TOP)= 0.401 1 2 197 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5832 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0221709 -4.0219753 -4.0217988 -4.0216171 -2.1122224 :EIG00006: -2.1113042 -2.1112052 -2.1100283 -2.1002234 -2.0999864 :EIG00011: -2.0991405 -2.0988922 -2.0963262 -2.0957660 -2.0947247 :EIG00016: -2.0944221 -1.6366211 -1.6319779 -1.6278959 -1.6246168 :EIG00021: -0.7227714 -0.6822510 -0.6779052 -0.6650876 -0.6571518 :EIG00026: -0.6536522 -0.6308566 -0.6305590 -0.6260663 -0.6228284 :EIG00031: -0.6107727 -0.6085431 -0.4460469 -0.4413748 -0.4373783 :EIG00036: -0.4341386 -0.4217725 -0.4153877 -0.4126435 -0.4098138 :EIG00041: -0.4075818 -0.3817181 -0.3616320 -0.3590018 0.2396683 :EIG00046: 0.2594886 0.2702953 0.2762522 0.3161609 0.3190969 :EIG00051: 0.3224198 0.3486063 0.3498781 0.3516924 0.3613482 :EIG00056: 0.3686464 0.3764921 0.3772187 0.3833465 0.3843497 :EIG00061: 0.3886124 0.3951172 0.4064466 0.4264487 0.4320575 :EIG00066: 0.4501806 0.4589498 0.4717346 0.4783659 0.4805753 :EIG00071: 0.4984081 0.5090107 0.5143308 0.5158813 0.5192380 :EIG00076: 0.5267091 0.5408005 0.5500920 0.5525904 0.5580336 :EIG00081: 0.7173295 0.7289143 0.7311433 0.7438091 0.8046598 :EIG00086: 0.8050645 0.8211032 0.8297496 0.8371872 0.8407031 :EIG00091: 0.8508614 0.8520055 0.9001841 0.9055076 0.9071955 :EIG00096: 0.9134628 0.9150316 0.9200028 0.9216714 0.9250597 :EIG00101: 0.9290937 0.9309566 0.9320547 0.9329778 0.9340336 :EIG00106: 0.9372864 0.9386160 0.9387407 0.9392957 0.9404922 :EIG00111: 0.9432389 0.9443641 0.9453827 0.9480885 0.9485414 :EIG00116: 0.9498333 0.9512816 0.9526309 0.9546098 0.9552650 :EIG00121: 0.9560216 0.9589702 0.9595324 0.9620324 0.9708504 :EIG00126: 0.9934691 1.0074957 1.0133401 1.0156308 1.0203167 :EIG00131: 1.0481798 1.0757491 1.0826002 1.0980817 1.0990885 :EIG00136: 1.1001254 1.1061289 1.1130998 1.1187032 1.1341099 :EIG00141: 1.1366428 1.1603355 1.1939754 1.1987130 1.2127085 :EIG00146: 1.2252780 1.2279668 1.2352019 1.2436649 1.3778598 :EIG00151: 1.4533541 1.4619643 1.5232504 1.5526884 1.5905581 :EIG00156: 1.6535855 1.6828955 1.6867885 1.6931231 1.7092176 :EIG00161: 1.7197132 1.7320176 1.7487150 1.7602963 1.7717153 :EIG00166: 1.7725731 1.7882665 1.8131754 1.8142514 1.8308682 :EIG00171: 1.8371739 1.8760490 1.8905434 1.9082059 1.9128207 :EIG00176: 1.9475298 1.9622534 1.9668524 1.9974591 2.0051581 :EIG00181: 2.0502598 2.0669982 2.0752864 2.1083344 2.1119736 :EIG00186: 2.1394647 2.1448172 2.1513900 2.1591653 2.2352654 :EIG00191: 2.2451673 2.2479721 2.2671660 2.2735286 2.2897282 :EIG00196: 2.3008161 2.3058216 2.3243443 2.3270275 2.4008467 :EIG00201: 2.4085134 2.4183754 2.4369106 2.4653150 2.4809127 :EIG00206: 2.4937844 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4118 0.0330 1.9980 1.9986 1.9984 0.5220 0.4246 0.5012 0.3741 0.5899 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9849 5.8433 -2.0882 0.0505 -0.5897 0.0050 -0.5816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3469 0.1517 0.3662 2.3614 0.6608 0.0280 0.3994 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11977 -1.23289 0.19087 -1.31064 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724247 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2436 0.3787 0.1607 1.7512 1.7468 1.7457 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6213 4.9488 -0.4333 0.0157 -0.6026 0.0053 -0.5964 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: 0.0473 0.4550 0.2948 0.4580 0.3630 0.4336 0.1554 0.4313 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92248 9.28371 1.90284 3.01964 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.642224 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9351 0.0167 0.0040 1.3374 1.3161 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6241 0.0416 -0.7085 0.0053 -1.2456 0.0014 -1.6362 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: 0.0155 0.3928 3.8934 0.4081 0.0114 0.6081 0.0026 0.5941 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40059 -0.22446 -0.74934 3.14993 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.637016 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9312 0.0163 0.0039 1.3065 1.3245 1.3001 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6206 0.0377 -0.7254 0.0049 -1.2850 0.0013 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3878 3.8934 0.4112 0.0114 0.6104 0.0026 0.5979 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47725 -0.60909 -1.49599 1.01873 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.948074 :SUM : SUM OF EIGENVALUES = -85.015904172 :XSUM : SUM OF EIGENVALUES = -118.427370015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0922118198 Phidc= 30.486587038 Eimp-TrlogGimp= -2.90502981461 Tr(Sigma*G)/2-Phidc= -19.3943752182 = 16.8289374595 sum_i Sigma_oo(i)*n(i)/2= 17.4323463188 *n/2= 17.5104732633 :EORB -5.70184164628 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076304958 Ry :2S 001: 2S -43.154035401 Ry :2PP001: 2P* -36.188733525 Ry :2P 001: 2P -35.667074723 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1.023837381 -0.240109052 0.995284194 0.000000000 :1S 002: 1S -2844.592441551 Ry :2S 002: 2S -451.578077436 Ry :2PP002: 2P* -425.792183086 Ry :2P 002: 2P -395.426907854 Ry :3S 002: 3S -95.583451071 Ry :3PP002: 3P* -84.717466713 Ry :3P 002: 3P -78.798987436 Ry :3DD002: 3D* -59.777169490 Ry :3D 002: 3D -58.511014761 Ry :4S 002: 4S -18.288249173 Ry :4PP002: 4P* -14.291315675 Ry :4P 002: 4P -13.033406062 Ry :4DD002: 4D* -6.484655376 Ry :4D 002: 4D -6.266484714 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.313342461 31.101437185 -16.725213326 0.000000000 :1S 003: 1S -36.457152645 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.999840206 -15.713212407 -28.218447594 -25.254723679 :1S 004: 1S -36.455484421 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846883 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.208558 0.000000 9866.115986 9983.324544 :RTO002: 2 491.722181 0.000000 537553.462973 538045.185155 :RTO003: 3 14.966944 0.000000 304.062782 319.029726 :RTO004: 4 14.961783 0.000000 304.064631 319.026414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2521137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5335663 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227163 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6422242 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6370157 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.94227 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.2951921 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5341805 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7248307 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6425705 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6373102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011453 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003733 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003314 :DIS : CHARGE DISTANCE ( 0.0011453 for atom 2 spin 1) 0.0005372 :BIG check (qbig,qrms,qtot) 0.382D-03 0.439D-03 0.537D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50390 DISTAN 8.434E-02 % :CHARG: CLM CHARGE /ATOM 91.50202 DISTAN 1.861E-03 % Step History 1 1.5551E-01 1.0120E+00 4.3631E-03 1.0000E+00 2 1.5403E-01 9.8799E-01 4.4335E-03 1.0000E+00 3 1.5421E-01 1.0023E+00 2.2072E-03 1.0000E+00 4 1.5349E-01 6.4768E-01 3.1194E-02 1.0000E+00 5 1.8636E-01 1.2970E-01 1.6781E-01 1.0000E+00 6 1.6294E-01 2.4334E+00 9.2057E-01 1.0000E+00 7 1.3702E-01 1.1526E+00 2.8449E-01 1.0000E+00 8 1.1702E-01 1.1526E+00 2.1036E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 14 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.543426E+00 0.000000E+00 7.058753E-01 5.108324E+00 8.561022E+00 0.000000E+00 2 9.692988E-01 0.000000E+00 7.044813E-01 1.905101E+00 3.132300E+00 0.000000E+00 3 1.922819E-01 0.000000E+00 7.045238E-01 9.854171E-01 1.010523E+00 0.000000E+00 4 1.791890E-04 0.000000E+00 7.045443E-01 1.134645E-03 1.305045E-03 0.000000E+00 5 1.236527E-05 0.000000E+00 7.125720E-01 2.047597E-05 4.386981E-05 0.000000E+00 6 1.054182E-06 0.000000E+00 1.373284E-01 4.491083E-07 8.515903E-07 0.000000E+00 7 2.816448E-07 0.000000E+00 5.522403E-01 1.577903E-06 2.348084E-06 0.000000E+00 8 5.925649E-07 0.000000E+00 4.836346E-01 1.082667E-06 1.749726E-06 0.000000E+00 :INFO : / 0.114D+01 0.144D+01 :INFO : Ratio Explained 3.385E-05 Expected diagonalization 2.2003E-06 2.6431E-03 :INFO : Singular value 8.577E+00 Weight 1.000E+00 Projections 7.651E-04 2.917E-03 :INFO : Singular value 3.819E+00 Weight 1.000E+00 Projections 7.789E-04 -8.449E-03 :INFO : Singular value 8.274E-01 Weight 1.000E+00 Projections 8.653E-04 1.929E-03 :INFO : Singular value 1.306E-03 Weight 1.962E-01 Projections 7.573E-04 -9.947E-03 :INFO : Singular value 4.399E-05 Weight 2.769E-04 Projections -8.351E-03 -5.434E-04 :INFO : Singular value 2.358E-06 Weight 7.962E-07 Projections 6.219E-04 2.328E-06 :INFO : Singular value 1.737E-06 Weight 4.320E-07 Projections -1.022E-02 4.583E-07 :INFO : Singular value 8.509E-07 Weight 1.036E-07 Projections -2.401E-03 1.398E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 36.03 1.315E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 40.69 2.420E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.132D+00 0.200D+00 0.237D+00 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 4.00 RED 0.314 PRED 0.210 NEXT 0.633 COND 1.07E+00 :INFOA : Angle MSEC to MSR1 Full 88.27 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.152E-03 |PRATT|= 1.519E-02 ANGLE= 3.2 DEGREES :DIRQ : |MSR1|= 3.522E-03 |PRATT|= 6.813E-03 ANGLE= 24.4 DEGREES :DIR : |MSR1|= 7.089E-03 |PRATT|= 1.665E-02 ANGLE= 12.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.64E-03 GREED: 0.132 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3021373 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5337978 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7240317 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6423855 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6371253 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.75575944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.125 -0.568 -6.099 0.000 partial forces :FOR003: 3.ATOM 23.600 -23.030 5.156 0.000 partial forces :FOR004: 4.ATOM 22.448 11.336 15.105 12.134 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.099 0.000 -0.568 partial forces :FCA003: 3.ATOM 5.156 0.000 -23.030 partial forces :FCA004: 4.ATOM 11.336 15.105 12.134 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.099009802 0.000000000 -0.567762103 partial forces :FGL003: 3.ATOM 5.156133508 0.000000000 -23.030160007 partial forces :FGL004: 4.ATOM 11.336124829 15.104522576 12.134120772 partial forces ------- LaVO3.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24377E+00 :EFG001: EFG = 2.01485 *10**21 V / m**2 V20 TOT/SRF= -1.14765 -0.02566 V22 TOT/SRF= 0.46688 0.00622 V22M TOT/SRF= -1.26858 -0.04735 V21 TOT/SRF= -0.43345 -0.00657 V21M TOT/SRF= -0.55229 -0.00489 1.12948 -1.26858 -0.43345 2.01485 0.00000 0.00000 -1.26858 0.19572 -0.55229 0.00000 -0.23766 0.00000 -0.43345 -0.55229 -1.32519 0.00000 0.00000 -1.77719 MAIN DIRECTIONS OF THE EFG 1.0000 0.6809 0.3771 -0.6927 1.0000 0.5224 -0.0152 -0.7792 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76409 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28797E+00 :EFG002: EFG = -11.41457 *10**21 V / m**2 V20 TOT/SRF= 2.61450 0.00734 V22 TOT/SRF= -3.41733 -0.01251 V22M TOT/SRF= 9.29692 0.02771 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92681 9.29692 0.00000 -11.41457 0.00000 0.00000 9.29692 1.90785 0.00000 0.00000 8.39561 0.00000 0.00000 0.00000 3.01896 0.00000 0.00000 3.01896 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47103 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71599E+00 :EFG003: EFG = 3.93424 *10**21 V / m**2 V20 TOT/SRF= 3.40715 0.62698 V22 TOT/SRF= -0.71122 0.09517 V22M TOT/SRF= -0.30519 -0.07256 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.67834 -0.30519 0.00000 -2.74105 0.00000 0.00000 -0.30519 -1.25590 0.00000 0.00000 -1.19319 0.00000 0.00000 0.00000 3.93424 0.00000 0.00000 3.93424 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2055 0.0000 0.2055 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.6 :ETA003: ASYMM. ETA = 0.39343 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72235E+00 :EFG004: EFG = 3.78030 *10**21 V / m**2 V20 TOT/SRF= 1.06009 0.16524 V22 TOT/SRF= 1.29106 0.27883 V22M TOT/SRF= -0.53218 0.06378 V21 TOT/SRF= -2.80427 -0.53425 V21M TOT/SRF= -0.81988 0.01553 0.67902 -0.53218 -2.80427 3.78030 0.00000 0.00000 -0.53218 -1.90311 -0.81988 0.00000 -2.83459 0.00000 -2.80427 -0.81988 1.22408 0.00000 0.00000 -0.94571 MAIN DIRECTIONS OF THE EFG -0.8938 0.6971 -0.7961 -0.0606 1.0000 1.0000 1.0000 0.6836 -0.6510 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49966 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.923861305 -0.393617868 -6.912663766 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.762472388 -53.511368211 21.749406627 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.639415341 26.791033681 42.795825367 37.073632135 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457277E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457277E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6184597E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6184597E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5236797E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5236797E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194968E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194968E-03 :DEN : DENSITY INTEGRAL = -30184.27919319 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92758 -0.92758 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28996 -0.28996 :VZERO:v0,v0c,v0x -1.82625 -0.92758 -0.89867 v5,v5c,v5x -1.82625 -0.92758 -0.89867 :VZERY:v0,v0c,v0x -1.22057 -0.28996 -0.93061 v5,v5c,v5x -1.22057 -0.28996 -0.93061 :VZERX:v0,v0c,v0x -1.87823 -0.96692 -0.91130 v5,v5c,v5x -1.87823 -0.96692 -0.91130 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0720 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1633 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6680 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3553 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 187 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5872 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5831 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 202 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0222882 -4.0220926 -4.0219162 -4.0217345 -2.1124088 :EIG00006: -2.1114902 -2.1113912 -2.1102159 -2.1003043 -2.1000677 :EIG00011: -2.0992173 -2.0989751 -2.0963526 -2.0957963 -2.0947509 :EIG00016: -2.0944477 -1.6367203 -1.6320794 -1.6279989 -1.6247210 :EIG00021: -0.7226860 -0.6821668 -0.6778258 -0.6650158 -0.6570818 :EIG00026: -0.6535815 -0.6307677 -0.6304690 -0.6259872 -0.6227361 :EIG00031: -0.6106861 -0.6084417 -0.4460707 -0.4414107 -0.4374201 :EIG00036: -0.4341829 -0.4218248 -0.4154293 -0.4126822 -0.4098569 :EIG00041: -0.4076160 -0.3817408 -0.3616583 -0.3590294 0.2397674 :EIG00046: 0.2595793 0.2704054 0.2763203 0.3162122 0.3191667 :EIG00051: 0.3224881 0.3487118 0.3499786 0.3517940 0.3614395 :EIG00056: 0.3687252 0.3765645 0.3773022 0.3834327 0.3844356 :EIG00061: 0.3886932 0.3952092 0.4065456 0.4265212 0.4321308 :EIG00066: 0.4502651 0.4590394 0.4718264 0.4784477 0.4806710 :EIG00071: 0.4984968 0.5090995 0.5144195 0.5159757 0.5193319 :EIG00076: 0.5268010 0.5408910 0.5501806 0.5526756 0.5581238 :EIG00081: 0.7172831 0.7289245 0.7311434 0.7438108 0.8046506 :EIG00086: 0.8050172 0.8210409 0.8297417 0.8371576 0.8406768 :EIG00091: 0.8507786 0.8519644 0.9001333 0.9054721 0.9071459 :EIG00096: 0.9134209 0.9149720 0.9198670 0.9215376 0.9249360 :EIG00101: 0.9289716 0.9308369 0.9319520 0.9328342 0.9338787 :EIG00106: 0.9371352 0.9384814 0.9385924 0.9391438 0.9403454 :EIG00111: 0.9431023 0.9442059 0.9452283 0.9479326 0.9483904 :EIG00116: 0.9496854 0.9511401 0.9524687 0.9544609 0.9551070 :EIG00121: 0.9558659 0.9588264 0.9593875 0.9618804 0.9707690 :EIG00126: 0.9934283 1.0074420 1.0133620 1.0156340 1.0203559 :EIG00131: 1.0482140 1.0757237 1.0826590 1.0980945 1.0990925 :EIG00136: 1.1001297 1.1061509 1.1131193 1.1187334 1.1340970 :EIG00141: 1.1366468 1.1603543 1.1939951 1.1987308 1.2127380 :EIG00146: 1.2253022 1.2279827 1.2352211 1.2436774 1.3779440 :EIG00151: 1.4534362 1.4620644 1.5233332 1.5527763 1.5906421 :EIG00156: 1.6536817 1.6829890 1.6868758 1.6932015 1.7093244 :EIG00161: 1.7198008 1.7321137 1.7488125 1.7604149 1.7718131 :EIG00166: 1.7726547 1.7883708 1.8132679 1.8143427 1.8309551 :EIG00171: 1.8372585 1.8761314 1.8906181 1.9082788 1.9129053 :EIG00176: 1.9476221 1.9623560 1.9669667 1.9975837 2.0052806 :EIG00181: 2.0503608 2.0670923 2.0753777 2.1084239 2.1120683 :EIG00186: 2.1395411 2.1448950 2.1514711 2.1592491 2.2353593 :EIG00191: 2.2452460 2.2480880 2.2672681 2.2736156 2.2898253 :EIG00196: 2.3009246 2.3059235 2.3244608 2.3271254 2.4009543 :EIG00201: 2.4086142 2.4184782 2.4370096 2.4654077 2.4810427 :EIG00206: 2.4938862 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4123 0.0330 1.9980 1.9986 1.9984 0.5221 0.4248 0.5013 0.3742 0.5900 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9850 5.8433 -2.0883 0.0505 -0.5896 0.0050 -0.5815 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3473 0.1517 0.3662 2.3618 0.6608 0.0280 0.3995 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11479 -1.22586 0.18999 -1.30479 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3788 0.1608 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6214 4.9491 -0.4333 0.0157 -0.6025 0.0053 -0.5964 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: 0.0473 0.4549 0.2947 0.4581 0.3630 0.4335 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92284 9.28293 1.90379 3.01905 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.642222 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6853 3.9350 0.0167 0.0040 1.3373 1.3161 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6240 0.0416 -0.7086 0.0053 -1.2456 0.0014 -1.6363 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: 0.0155 0.3930 3.8934 0.4081 0.0114 0.6081 0.0026 0.5941 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40109 -0.22463 -0.75060 3.15168 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636971 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9311 0.0163 0.0039 1.3065 1.3245 1.3001 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6689 -0.6205 0.0377 -0.7255 0.0049 -1.2851 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3878 3.8934 0.4113 0.0114 0.6104 0.0026 0.5979 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47722 -0.60885 -1.49654 1.01932 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.948552 :SUM : SUM OF EIGENVALUES = -85.012337759 :XSUM : SUM OF EIGENVALUES = -118.418092165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0922118198 Phidc= 30.486587038 Eimp-TrlogGimp= -2.90502981461 Tr(Sigma*G)/2-Phidc= -19.3943752182 = 16.8289374595 sum_i Sigma_oo(i)*n(i)/2= 17.4323463188 *n/2= 17.5104732633 :EORB -5.70184164628 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076755798 Ry :2S 001: 2S -43.154369048 Ry :2PP001: 2P* -36.189082941 Ry :2P 001: 2P -35.667422923 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.920457481 -0.188083541 0.901036379 0.000000000 :1S 002: 1S -2844.592585693 Ry :2S 002: 2S -451.578218639 Ry :2PP002: 2P* -425.792322657 Ry :2P 002: 2P -395.427047833 Ry :3S 002: 3S -95.583621246 Ry :3PP002: 3P* -84.717635458 Ry :3P 002: 3P -78.799157790 Ry :3DD002: 3D* -59.777334749 Ry :3D 002: 3D -58.511180593 Ry :4S 002: 4S -18.288457014 Ry :4PP002: 4P* -14.291523880 Ry :4P 002: 4P -13.033615365 Ry :4DD002: 4D* -6.484862800 Ry :4D 002: 4D -6.266692107 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.173435057 30.947900136 -16.715202986 0.000000000 :1S 003: 1S -36.457209225 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.851641378 -15.666833774 -28.101846473 -25.173262554 :1S 004: 1S -36.455517043 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846902 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.210821 0.000000 9866.118016 9983.328837 :RTO002: 2 491.743253 0.000000 537553.457508 538045.200762 :RTO003: 3 14.967649 0.000000 304.062861 319.030511 :RTO004: 4 14.962388 0.000000 304.064713 319.027101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2501919 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5340242 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231160 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6422216 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6369709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.94341 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3021373 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5337978 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7240317 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6423855 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6371253 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012699 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004998 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003024 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003390 :DIS : CHARGE DISTANCE ( 0.0012699 for atom 1 spin 1) 0.0005500 :BIG check (qbig,qrms,qtot) 0.423D-03 0.467D-03 0.550D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50541 DISTAN 4.552E-02 % :CHARG: CLM CHARGE /ATOM 91.50198 DISTAN 1.206E-03 % Step History 1 1.5403E-01 9.8799E-01 4.4335E-03 1.0000E+00 2 1.5421E-01 1.0023E+00 2.2072E-03 1.0000E+00 3 1.5349E-01 6.4768E-01 3.1194E-02 1.0000E+00 4 1.8636E-01 1.2970E-01 1.6781E-01 1.0000E+00 5 1.6294E-01 2.4334E+00 9.2057E-01 1.0000E+00 6 1.3702E-01 1.1526E+00 2.8449E-01 1.0000E+00 7 1.1702E-01 3.1371E-01 2.1036E-01 1.0000E+00 8 1.3215E-01 3.1371E-01 6.3317E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 15 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.974675E+00 0.000000E+00 7.035456E-01 4.558407E+00 7.576301E+00 0.000000E+00 2 2.607780E+00 0.000000E+00 7.034978E-01 2.758660E+00 5.413475E+00 0.000000E+00 3 1.127459E-01 0.000000E+00 7.035460E-01 5.934875E-01 5.952711E-01 0.000000E+00 4 2.422151E-02 0.000000E+00 7.081421E-01 8.845172E-02 1.333641E-01 0.000000E+00 5 1.543168E-04 0.000000E+00 9.379661E-01 9.881547E-04 1.158809E-03 0.000000E+00 6 9.012459E-07 0.000000E+00 6.009292E-01 4.009500E-06 4.730132E-06 0.000000E+00 7 4.206216E-07 0.000000E+00 5.385833E-01 1.132612E-06 1.422337E-06 0.000000E+00 8 2.827663E-07 0.000000E+00 8.233678E-01 9.433085E-07 1.755612E-06 0.000000E+00 :INFO : / 0.109D+01 0.153D+01 :INFO : Ratio Explained 2.806E-06 Expected diagonalization 2.0361E+00 2.5000E-04 :INFO : Singular value 7.737E+00 Weight 1.000E+00 Projections 1.008E-02 2.782E-03 :INFO : Singular value 5.678E+00 Weight 1.000E+00 Projections 1.057E-02 -1.311E-03 :INFO : Singular value 5.612E-01 Weight 1.000E+00 Projections 1.027E-02 3.457E-03 :INFO : Singular value 1.321E-01 Weight 1.000E+00 Projections -3.348E-02 1.822E-02 :INFO : Singular value 1.159E-03 Weight 9.555E-01 Projections 5.776E-03 -4.293E-02 :INFO : Singular value 4.750E-06 Weight 3.609E-04 Projections -1.013E-02 7.222E-05 :INFO : Singular value 1.754E-06 Weight 4.924E-05 Projections 1.854E-02 -8.878E-05 :INFO : Singular value 1.417E-06 Weight 3.214E-05 Projections -1.664E-02 -9.708E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 40.69 2.761E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 40.86 3.412E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.178D+00 0.200D+00 0.467D+00 0.178D+00 :DIRM : MEMORY 8/8 RESCALE 3.61 RED 0.563 PRED 0.633 NEXT 0.321 COND 9.67E-01 :INFOA : Angle MSEC to MSR1 Full 2.60 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.123E-03 |PRATT|= 7.412E-03 ANGLE= 10.6 DEGREES :DIRQ : |MSR1|= 3.896E-03 |PRATT|= 4.412E-03 ANGLE= 63.4 DEGREES :DIR : |MSR1|= 5.673E-03 |PRATT|= 8.626E-03 ANGLE= 39.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.178 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3047693 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5339216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7235675 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6422752 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6370216 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.75590624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.040 -0.582 -6.012 0.000 partial forces :FOR003: 3.ATOM 23.118 -22.563 5.034 0.000 partial forces :FOR004: 4.ATOM 21.938 11.124 14.694 11.900 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.012 0.000 -0.582 partial forces :FCA003: 3.ATOM 5.034 0.000 -22.563 partial forces :FCA004: 4.ATOM 11.124 14.694 11.900 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.011627387 0.000000000 -0.581701409 partial forces :FGL003: 3.ATOM 5.034203641 0.000000000 -22.563468075 partial forces :FGL004: 4.ATOM 11.124199907 14.693978894 11.900369581 partial forces ------- LaVO3.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24393E+00 :EFG001: EFG = 1.99005 *10**21 V / m**2 V20 TOT/SRF= -1.13477 -0.02543 V22 TOT/SRF= 0.46238 0.00614 V22M TOT/SRF= -1.25175 -0.04702 V21 TOT/SRF= -0.42849 -0.00648 V21M TOT/SRF= -0.54799 -0.00481 1.11755 -1.25175 -0.42849 1.99005 0.00000 0.00000 -1.25175 0.19278 -0.54799 0.00000 -0.23210 0.00000 -0.42849 -0.54799 -1.31032 0.00000 0.00000 -1.75795 MAIN DIRECTIONS OF THE EFG 1.0000 0.6803 0.3765 -0.6919 1.0000 0.5225 -0.0149 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76674 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28800E+00 :EFG002: EFG = -11.41636 *10**21 V / m**2 V20 TOT/SRF= 2.61579 0.00735 V22 TOT/SRF= -3.41625 -0.01249 V22M TOT/SRF= 9.29842 0.02773 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92648 9.29842 0.00000 -11.41636 0.00000 0.00000 9.29842 1.90603 0.00000 0.00000 8.39590 0.00000 0.00000 0.00000 3.02046 0.00000 0.00000 3.02046 MAIN DIRECTIONS OF THE EFG 1.0000 0.6980 0.0000 -0.6980 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47085 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71613E+00 :EFG003: EFG = 3.94674 *10**21 V / m**2 V20 TOT/SRF= 3.41797 0.62687 V22 TOT/SRF= -0.70790 0.09525 V22M TOT/SRF= -0.30370 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68127 -0.30370 0.00000 -2.74367 0.00000 0.00000 -0.30370 -1.26546 0.00000 0.00000 -1.20307 0.00000 0.00000 0.00000 3.94674 0.00000 0.00000 3.94674 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2055 0.0000 0.2055 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.6 :ETA003: ASYMM. ETA = 0.39035 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72247E+00 :EFG004: EFG = 3.79246 *10**21 V / m**2 V20 TOT/SRF= 1.06274 0.16515 V22 TOT/SRF= 1.29598 0.27887 V22M TOT/SRF= -0.53020 0.06378 V21 TOT/SRF= -2.81334 -0.53419 V21M TOT/SRF= -0.81780 0.01563 0.68241 -0.53020 -2.81334 3.79246 0.00000 0.00000 -0.53020 -1.90956 -0.81780 0.00000 -2.83788 0.00000 -2.81334 -0.81780 1.22715 0.00000 0.00000 -0.95458 MAIN DIRECTIONS OF THE EFG -0.8943 0.6968 -0.7960 -0.0603 1.0000 1.0000 1.0000 0.6834 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49659 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.245072390 -0.883194204 -5.170179143 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.647540279 -53.490153457 21.495171162 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.498582948 26.797822536 42.688821617 36.954216090 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1456927E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1456927E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185429E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185429E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5235233E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5235233E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192903E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192903E-03 :DEN : DENSITY INTEGRAL = -30184.32779520 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92766 -0.92766 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.28992 -0.28992 :VZERO:v0,v0c,v0x -1.82638 -0.92766 -0.89871 v5,v5c,v5x -1.82638 -0.92766 -0.89871 :VZERY:v0,v0c,v0x -1.22059 -0.28992 -0.93067 v5,v5c,v5x -1.22059 -0.28992 -0.93067 :VZERX:v0,v0c,v0x -1.87841 -0.96709 -0.91132 v5,v5c,v5x -1.87841 -0.96709 -0.91132 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0715 E(BOTTOM)= -4.319 E(TOP)= -3.824 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1628 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6681 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3553 E(BOTTOM)= -1.177 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5871 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5829 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0217751 -4.0215795 -4.0214030 -4.0212212 -2.1118286 :EIG00006: -2.1109095 -2.1108123 -2.1096341 -2.0998428 -2.0996049 :EIG00011: -2.0987593 -2.0985119 -2.0959418 -2.0953818 -2.0943401 :EIG00016: -2.0940374 -1.6367762 -1.6321363 -1.6280573 -1.6247801 :EIG00021: -0.7226012 -0.6820682 -0.6777296 -0.6649244 -0.6569847 :EIG00026: -0.6534879 -0.6306717 -0.6303708 -0.6258820 -0.6226347 :EIG00031: -0.6105720 -0.6083297 -0.4460803 -0.4414219 -0.4374401 :EIG00036: -0.4342036 -0.4218571 -0.4154502 -0.4127013 -0.4098792 :EIG00041: -0.4076243 -0.3817371 -0.3616602 -0.3590336 0.2399011 :EIG00046: 0.2597237 0.2705211 0.2764782 0.3163966 0.3193387 :EIG00051: 0.3226635 0.3488174 0.3500841 0.3519114 0.3615596 :EIG00056: 0.3688446 0.3766963 0.3774286 0.3835646 0.3845581 :EIG00061: 0.3888311 0.3953257 0.4066480 0.4266606 0.4322644 :EIG00066: 0.4503853 0.4591442 0.4719350 0.4785448 0.4807739 :EIG00071: 0.4985986 0.5092038 0.5145191 0.5160776 0.5194375 :EIG00076: 0.5269050 0.5409903 0.5502823 0.5527832 0.5582271 :EIG00081: 0.7176690 0.7292568 0.7314924 0.7441609 0.8049774 :EIG00086: 0.8053859 0.8214250 0.8300803 0.8375149 0.8410304 :EIG00091: 0.8511502 0.8523223 0.9004236 0.9058424 0.9074215 :EIG00096: 0.9134668 0.9150409 0.9197950 0.9214929 0.9248771 :EIG00101: 0.9289621 0.9308424 0.9320444 0.9327675 0.9337996 :EIG00106: 0.9370586 0.9384361 0.9385408 0.9390792 0.9402650 :EIG00111: 0.9431140 0.9441412 0.9451586 0.9478618 0.9483288 :EIG00116: 0.9496101 0.9510831 0.9523840 0.9543892 0.9550305 :EIG00121: 0.9557922 0.9587674 0.9593110 0.9618001 0.9707332 :EIG00126: 0.9934290 1.0077717 1.0134023 1.0156577 1.0204089 :EIG00131: 1.0482413 1.0759418 1.0827609 1.0982311 1.0992598 :EIG00136: 1.1003117 1.1062562 1.1132285 1.1187973 1.1343078 :EIG00141: 1.1367971 1.1604379 1.1940107 1.1987432 1.2127698 :EIG00146: 1.2253400 1.2280285 1.2352567 1.2436953 1.3780356 :EIG00151: 1.4535211 1.4621393 1.5234088 1.5528674 1.5907358 :EIG00156: 1.6538500 1.6831002 1.6869615 1.6932887 1.7094518 :EIG00161: 1.7199457 1.7322013 1.7488968 1.7605380 1.7719554 :EIG00166: 1.7727731 1.7885057 1.8133667 1.8144497 1.8311023 :EIG00171: 1.8373647 1.8762490 1.8907184 1.9083753 1.9130614 :EIG00176: 1.9477337 1.9624970 1.9670948 1.9976888 2.0054017 :EIG00181: 2.0504875 2.0672237 2.0754765 2.1085629 2.1122354 :EIG00186: 2.1396101 2.1450559 2.1516154 2.1593774 2.2354643 :EIG00191: 2.2453575 2.2481988 2.2673764 2.2737235 2.2899309 :EIG00196: 2.3010344 2.3060314 2.3245659 2.3272093 2.4010710 :EIG00201: 2.4087315 2.4185933 2.4371344 2.4654872 2.4811572 :EIG00206: 2.4939918 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531877 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9949 2.4102 0.0330 1.9980 1.9986 1.9984 0.5217 0.4244 0.5008 0.3739 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9845 5.8432 -2.0878 0.0504 -0.5895 0.0050 -0.5814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3474 0.1517 0.3663 2.3597 0.6610 0.0280 0.3996 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11997 -1.23253 0.19065 -1.31061 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724763 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3789 0.1609 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6214 4.9492 -0.4334 0.0157 -0.6024 0.0053 -0.5963 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: 0.0473 0.4552 0.2946 0.4583 0.3631 0.4338 0.1556 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92227 9.28349 1.90331 3.01895 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.642251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9351 0.0167 0.0040 1.3373 1.3160 1.2817 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6239 0.0416 -0.7087 0.0053 -1.2456 0.0014 -1.6361 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: 0.0155 0.3931 3.8935 0.4083 0.0114 0.6083 0.0026 0.5943 QXX QXY QYY QZZ UP TO R :VZZ003: -2.39706 -0.22499 -0.74539 3.14245 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636995 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9311 0.0163 0.0039 1.3065 1.3245 1.3001 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6204 0.0377 -0.7257 0.0049 -1.2850 0.0013 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8934 0.4114 0.0114 0.6106 0.0026 0.5981 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47528 -0.60938 -1.49220 1.01693 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.941286 :SUM : SUM OF EIGENVALUES = -84.989288698 :XSUM : SUM OF EIGENVALUES = -118.377072757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0922118198 Phidc= 30.486587038 Eimp-TrlogGimp= -2.90502981461 Tr(Sigma*G)/2-Phidc= -19.3943752182 = 16.8289374595 sum_i Sigma_oo(i)*n(i)/2= 17.4323463188 *n/2= 17.5104732633 :EORB -5.70184164628 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.075650252 Ry :2S 001: 2S -43.153435640 Ry :2PP001: 2P* -36.188124456 Ry :2P 001: 2P -35.666466411 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.619796592 0.228830054 -0.576007484 0.000000000 :1S 002: 1S -2844.592714080 Ry :2S 002: 2S -451.578346988 Ry :2PP002: 2P* -425.792450724 Ry :2P 002: 2P -395.427175963 Ry :3S 002: 3S -95.583751029 Ry :3PP002: 3P* -84.717765186 Ry :3P 002: 3P -78.799287501 Ry :3DD002: 3D* -59.777464354 Ry :3D 002: 3D -58.511310209 Ry :4S 002: 4S -18.288581729 Ry :4PP002: 4P* -14.291647815 Ry :4P 002: 4P -13.033738458 Ry :4DD002: 4D* -6.484983065 Ry :4D 002: 4D -6.266811974 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.216630657 31.030038482 -16.653761936 0.000000000 :1S 003: 1S -36.457075419 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.908632706 -15.713951717 -28.147063432 -25.185924075 :1S 004: 1S -36.455375295 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846913 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.206034 0.000000 9866.114791 9983.320824 :RTO002: 2 491.742808 0.000000 537553.458970 538045.201778 :RTO003: 3 14.967423 0.000000 304.062747 319.030170 :RTO004: 4 14.962078 0.000000 304.064576 319.026654 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2497471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5318773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232322 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6422507 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6369947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93515 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3047693 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5339216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7235675 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6422752 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6370216 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019876 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003168 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002030 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002150 :DIS : CHARGE DISTANCE ( 0.0019876 for atom 1 spin 1) 0.0005875 :BIG check (qbig,qrms,qtot) 0.663D-03 0.647D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50650 DISTAN 4.973E-02 % :CHARG: CLM CHARGE /ATOM 91.50201 DISTAN 1.709E-03 % Step History 1 1.5421E-01 1.0023E+00 2.2072E-03 1.0000E+00 2 1.5349E-01 6.4768E-01 3.1194E-02 1.0000E+00 3 1.8636E-01 1.2970E-01 1.6781E-01 1.0000E+00 4 1.6294E-01 2.4334E+00 9.2057E-01 1.0000E+00 5 1.3702E-01 1.1526E+00 2.8449E-01 1.0000E+00 6 1.1702E-01 3.1371E-01 2.1036E-01 1.0000E+00 7 1.3215E-01 5.6280E-01 6.3317E-01 1.0000E+00 8 1.7794E-01 5.6280E-01 3.2122E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 16 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.157865E+00 0.000000E+00 7.289648E-01 3.415765E+00 6.497366E+00 0.000000E+00 2 2.089293E+00 0.000000E+00 7.289895E-01 2.416178E+00 4.416818E+00 0.000000E+00 3 3.812880E-01 0.000000E+00 7.422075E-01 1.492450E+00 2.079874E+00 0.000000E+00 4 1.249769E-01 0.000000E+00 7.448104E-01 6.729289E-01 7.565692E-01 0.000000E+00 5 6.570073E-04 0.000000E+00 7.332507E-01 1.979699E-03 2.698520E-03 0.000000E+00 6 1.167368E-04 0.000000E+00 6.490303E-01 6.942480E-04 8.662518E-04 0.000000E+00 7 4.857762E-07 0.000000E+00 1.072635E+00 6.454090E-07 1.101239E-06 0.000000E+00 8 3.490209E-07 0.000000E+00 3.543098E-01 3.533737E-06 4.379836E-06 0.000000E+00 :INFO : / 0.948D+00 0.108D+01 :INFO : Ratio Explained 4.182E-06 Expected diagonalization 3.9883E+00 2.5000E-04 :INFO : Singular value 6.935E+00 Weight 1.000E+00 Projections 2.579E-03 3.679E-03 :INFO : Singular value 4.775E+00 Weight 1.000E+00 Projections 3.354E-03 -3.971E-03 :INFO : Singular value 1.993E+00 Weight 1.000E+00 Projections -7.911E-03 8.868E-04 :INFO : Singular value 6.848E-01 Weight 1.000E+00 Projections 1.718E-03 -3.789E-03 :INFO : Singular value 2.704E-03 Weight 9.915E-01 Projections -1.994E-02 4.066E-02 :INFO : Singular value 8.639E-04 Weight 9.227E-01 Projections -1.297E-02 7.506E-03 :INFO : Singular value 4.380E-06 Weight 3.068E-04 Projections 2.104E-02 2.614E-04 :INFO : Singular value 1.101E-06 Weight 1.940E-05 Projections -2.573E-02 -4.090E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 20.11 1.860E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 21.69 2.925E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.184D+00 0.200D+00 0.789D+00 0.184D+00 :DIRM : MEMORY 8/8 RESCALE 3.36 RED 1.196 PRED 0.321 NEXT 0.190 COND 8.67E-01 :INFOA : Angle MSEC to MSR1 Full 0.29 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.699E-03 |PRATT|= 7.527E-03 ANGLE= 4.7 DEGREES :DIRQ : |MSR1|= 3.520E-03 |PRATT|= 6.256E-03 ANGLE= 36.8 DEGREES :DIR : |MSR1|= 6.698E-03 |PRATT|= 9.787E-03 ANGLE= 22.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.184 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3110860 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5334418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230061 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421045 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76206123 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.783 -0.654 -5.746 0.000 partial forces :FOR003: 3.ATOM 22.976 -22.460 4.841 0.000 partial forces :FOR004: 4.ATOM 21.744 11.084 14.542 11.768 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.746 0.000 -0.654 partial forces :FCA003: 3.ATOM 4.841 0.000 -22.460 partial forces :FCA004: 4.ATOM 11.084 14.542 11.768 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.746186627 0.000000000 -0.654364150 partial forces :FGL003: 3.ATOM 4.841409226 0.000000000 -22.460114975 partial forces :FGL004: 4.ATOM 11.083870819 14.541758185 11.768292015 partial forces ------- LaVO3.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24399E+00 :EFG001: EFG = 2.00536 *10**21 V / m**2 V20 TOT/SRF= -1.14285 -0.02556 V22 TOT/SRF= 0.46390 0.00617 V22M TOT/SRF= -1.26253 -0.04717 V21 TOT/SRF= -0.43205 -0.00653 V21M TOT/SRF= -0.55148 -0.00487 1.12373 -1.26253 -0.43205 2.00536 0.00000 0.00000 -1.26253 0.19593 -0.55148 0.00000 -0.23457 0.00000 -0.43205 -0.55148 -1.31965 0.00000 0.00000 -1.77079 MAIN DIRECTIONS OF THE EFG 1.0000 0.6815 0.3772 -0.6932 1.0000 0.5225 -0.0150 -0.7796 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76606 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28815E+00 :EFG002: EFG = -11.41757 *10**21 V / m**2 V20 TOT/SRF= 2.61723 0.00735 V22 TOT/SRF= -3.41655 -0.01248 V22M TOT/SRF= 9.29872 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92761 9.29872 0.00000 -11.41757 0.00000 0.00000 9.29872 1.90549 0.00000 0.00000 8.39545 0.00000 0.00000 0.00000 3.02212 0.00000 0.00000 3.02212 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47062 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71631E+00 :EFG003: EFG = 3.95235 *10**21 V / m**2 V20 TOT/SRF= 3.42284 0.62706 V22 TOT/SRF= -0.70822 0.09524 V22M TOT/SRF= -0.30482 -0.07250 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68440 -0.30482 0.00000 -2.74721 0.00000 0.00000 -0.30482 -1.26795 0.00000 0.00000 -1.20514 0.00000 0.00000 0.00000 3.95235 0.00000 0.00000 3.95235 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2061 0.0000 0.2061 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.6 :ETA003: ASYMM. ETA = 0.39017 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72266E+00 :EFG004: EFG = 3.79813 *10**21 V / m**2 V20 TOT/SRF= 1.06395 0.16518 V22 TOT/SRF= 1.29808 0.27892 V22M TOT/SRF= -0.53062 0.06377 V21 TOT/SRF= -2.81764 -0.53433 V21M TOT/SRF= -0.81837 0.01564 0.68381 -0.53062 -2.81764 3.79813 0.00000 0.00000 -0.53062 -1.91236 -0.81837 0.00000 -2.84142 0.00000 -2.81764 -0.81837 1.22855 0.00000 0.00000 -0.95671 MAIN DIRECTIONS OF THE EFG -0.8945 0.6968 -0.7959 -0.0602 1.0000 1.0000 1.0000 0.6835 -0.6517 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49622 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.090708257 -1.071697358 -4.976622885 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.429108526 -53.348202795 21.261979320 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.307287794 26.774795682 42.541879954 36.817073192 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1456946E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1456946E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185734E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185734E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233335E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233335E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192322E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192322E-03 :DEN : DENSITY INTEGRAL = -30184.34990660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92792 -0.92792 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29000 -0.29000 :VZERO:v0,v0c,v0x -1.82669 -0.92792 -0.89878 v5,v5c,v5x -1.82669 -0.92792 -0.89878 :VZERY:v0,v0c,v0x -1.22077 -0.29000 -0.93077 v5,v5c,v5x -1.22077 -0.29000 -0.93077 :VZERX:v0,v0c,v0x -1.87873 -0.96734 -0.91140 v5,v5c,v5x -1.87873 -0.96734 -0.91140 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0717 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1630 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6680 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 180 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0219468 -4.0217513 -4.0215749 -4.0213931 -2.1120388 :EIG00006: -2.1111196 -2.1110225 -2.1098456 -2.0999858 -2.0997479 :EIG00011: -2.0988994 -2.0986567 -2.0960473 -2.0954905 -2.0944457 :EIG00016: -2.0941427 -1.6367056 -1.6320666 -1.6279880 -1.6247113 :EIG00021: -0.7224796 -0.6819484 -0.6776106 -0.6648072 -0.6568679 :EIG00026: -0.6533710 -0.6305519 -0.6302509 -0.6257644 -0.6225143 :EIG00031: -0.6104534 -0.6082086 -0.4459845 -0.4413286 -0.4373492 :EIG00036: -0.4341133 -0.4217687 -0.4153603 -0.4126104 -0.4097905 :EIG00041: -0.4075325 -0.3816429 -0.3615681 -0.3589422 0.2400057 :EIG00046: 0.2598165 0.2706437 0.2765583 0.3164477 0.3193991 :EIG00051: 0.3227222 0.3489390 0.3502099 0.3520317 0.3616703 :EIG00056: 0.3689515 0.3767983 0.3775351 0.3836686 0.3846675 :EIG00061: 0.3889339 0.3954429 0.4067734 0.4267641 0.4323622 :EIG00066: 0.4505022 0.4592711 0.4720619 0.4786707 0.4809023 :EIG00071: 0.4987258 0.5093294 0.5146446 0.5161963 0.5195538 :EIG00076: 0.5270267 0.5411152 0.5504037 0.5529006 0.5583453 :EIG00081: 0.7176039 0.7292174 0.7314476 0.7441092 0.8049352 :EIG00086: 0.8053159 0.8213510 0.8300295 0.8374448 0.8409639 :EIG00091: 0.8510741 0.8522588 0.9003808 0.9057639 0.9073817 :EIG00096: 0.9135407 0.9150939 0.9198765 0.9215634 0.9249595 :EIG00101: 0.9290209 0.9308958 0.9320660 0.9328407 0.9338732 :EIG00106: 0.9371315 0.9385052 0.9386055 0.9391471 0.9403419 :EIG00111: 0.9431553 0.9442058 0.9452276 0.9479322 0.9483974 :EIG00116: 0.9496878 0.9511563 0.9524577 0.9544644 0.9551023 :EIG00121: 0.9558647 0.9588387 0.9593898 0.9618765 0.9708283 :EIG00126: 0.9935273 1.0077121 1.0135150 1.0157687 1.0205223 :EIG00131: 1.0483660 1.0759481 1.0828705 1.0982973 1.0993050 :EIG00136: 1.1003479 1.1063387 1.1133067 1.1189016 1.1343220 :EIG00141: 1.1368475 1.1605259 1.1941300 1.1988631 1.2128864 :EIG00146: 1.2254544 1.2281346 1.2353662 1.2438105 1.3781638 :EIG00151: 1.4536530 1.4622827 1.5235427 1.5529995 1.5908663 :EIG00156: 1.6539405 1.6832257 1.6870964 1.6934212 1.7095794 :EIG00161: 1.7200570 1.7323455 1.7490413 1.7606680 1.7720723 :EIG00166: 1.7728894 1.7886250 1.8134984 1.8145797 1.8312123 :EIG00171: 1.8374830 1.8763677 1.8908370 1.9084936 1.9131697 :EIG00176: 1.9478637 1.9626181 1.9672254 1.9978318 2.0055407 :EIG00181: 2.0506069 2.0673378 2.0756049 2.1086702 2.1123413 :EIG00186: 2.1397424 2.1451544 2.1517220 2.1594902 2.2356047 :EIG00191: 2.2454914 2.2483467 2.2675094 2.2738556 2.2900683 :EIG00196: 2.3011717 2.3061666 2.3247074 2.3273463 2.4012022 :EIG00201: 2.4088562 2.4187247 2.4372555 2.4656247 2.4812951 :EIG00206: 2.4941211 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532698 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4110 0.0330 1.9980 1.9986 1.9984 0.5218 0.4246 0.5009 0.3741 0.5896 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9846 5.8433 -2.0879 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3474 0.1517 0.3666 2.3605 0.6610 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11676 -1.22778 0.18978 -1.30654 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3788 0.1609 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6214 4.9493 -0.4333 0.0157 -0.6023 0.0053 -0.5962 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: 0.0473 0.4552 0.2946 0.4583 0.3631 0.4338 0.1556 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92242 9.28313 1.90369 3.01873 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.642168 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9350 0.0167 0.0040 1.3373 1.3160 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7086 0.0053 -1.2455 0.0014 -1.6361 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: 0.0155 0.3932 3.8934 0.4084 0.0114 0.6083 0.0026 0.5943 QXX QXY QYY QZZ UP TO R :VZZ003: -2.39889 -0.22497 -0.74813 3.14702 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636904 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9310 0.0163 0.0039 1.3065 1.3245 1.3001 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7256 0.0049 -1.2850 0.0013 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8934 0.4115 0.0114 0.6106 0.0026 0.5981 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47607 -0.60904 -1.49429 1.01822 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.942511 :SUM : SUM OF EIGENVALUES = -84.980248231 :XSUM : SUM OF EIGENVALUES = -118.361598661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0922118198 Phidc= 30.486587038 Eimp-TrlogGimp= -2.90502981461 Tr(Sigma*G)/2-Phidc= -19.3943752182 = 16.8289374595 sum_i Sigma_oo(i)*n(i)/2= 17.4323463188 *n/2= 17.5104732633 :EORB -5.70184164628 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.075970597 Ry :2S 001: 2S -43.153733149 Ry :2PP001: 2P* -36.188426026 Ry :2P 001: 2P -35.666767642 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.790361104 0.387885581 -0.688633031 0.000000000 :1S 002: 1S -2844.592560657 Ry :2S 002: 2S -451.578186250 Ry :2PP002: 2P* -425.792289992 Ry :2P 002: 2P -395.427015101 Ry :3S 002: 3S -95.583602916 Ry :3PP002: 3P* -84.717616309 Ry :3P 002: 3P -78.799139798 Ry :3DD002: 3D* -59.777313614 Ry :3D 002: 3D -58.511159820 Ry :4S 002: 4S -18.288487744 Ry :4PP002: 4P* -14.291556869 Ry :4P 002: 4P -13.033651591 Ry :4DD002: 4D* -6.484902859 Ry :4D 002: 4D -6.266732939 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.194221865 31.008140848 -16.647175552 0.000000000 :1S 003: 1S -36.456975232 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.886744848 -15.716797335 -28.129941944 -25.167728384 :1S 004: 1S -36.455273947 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846915 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.208349 0.000000 9866.115333 9983.323683 :RTO002: 2 491.752227 0.000000 537553.450804 538045.203031 :RTO003: 3 14.967702 0.000000 304.062649 319.030351 :RTO004: 4 14.962257 0.000000 304.064480 319.026737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2486384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5326979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7233135 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421683 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6369036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93659 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3110860 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5334418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230061 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421045 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002956 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001634 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001756 :DIS : CHARGE DISTANCE ( 0.0007649 for atom 1 spin 1) 0.0003150 :BIG check (qbig,qrms,qtot) 0.255D-03 0.276D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50815 DISTAN 5.301E-03 % :CHARG: CLM CHARGE /ATOM 91.50200 DISTAN 6.681E-04 % Step History 1 1.5349E-01 6.4768E-01 3.1194E-02 1.0000E+00 2 1.8636E-01 1.2970E-01 1.6781E-01 1.0000E+00 3 1.6294E-01 2.4334E+00 9.2057E-01 1.0000E+00 4 1.3702E-01 1.1526E+00 2.8449E-01 1.0000E+00 5 1.1702E-01 3.1371E-01 2.1036E-01 1.0000E+00 6 1.3215E-01 5.6280E-01 6.3317E-01 1.0000E+00 7 1.7794E-01 1.1965E+00 3.2122E-01 1.0000E+00 8 1.8351E-01 1.1965E+00 1.9004E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 17 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.781227E+00 0.000000E+00 7.243733E-01 5.173310E+00 1.095780E+01 0.000000E+00 2 1.389201E+00 0.000000E+00 7.420348E-01 1.655619E+00 3.046500E+00 0.000000E+00 3 2.524322E-01 0.000000E+00 1.435340E+00 7.234251E-01 9.769787E-01 0.000000E+00 4 7.125241E-02 0.000000E+00 7.493090E-01 4.366815E-01 5.013672E-01 0.000000E+00 5 4.936898E-03 0.000000E+00 6.785593E-01 9.921564E-03 1.533664E-02 0.000000E+00 6 1.055343E-07 0.000000E+00 1.158247E+00 7.028364E-04 8.179708E-04 0.000000E+00 7 1.045677E-04 0.000000E+00 1.207301E+00 2.963426E-07 4.135235E-07 0.000000E+00 8 6.794278E-05 0.000000E+00 8.040568E-01 3.396997E-04 4.232568E-04 0.000000E+00 :INFO : / 0.898D+00 0.895D+00 :INFO : Ratio Explained 4.343E-06 Expected diagonalization 4.1295E-07 2.5000E-04 :INFO : Singular value 1.132E+01 Weight 1.000E+00 Projections 9.803E-03 3.776E-04 :INFO : Singular value 3.119E+00 Weight 1.000E+00 Projections -9.640E-03 -8.671E-04 :INFO : Singular value 9.711E-01 Weight 1.000E+00 Projections 1.139E-03 1.279E-03 :INFO : Singular value 4.781E-01 Weight 1.000E+00 Projections -1.825E-03 2.087E-03 :INFO : Singular value 1.531E-02 Weight 9.997E-01 Projections 9.172E-03 -1.084E-02 :INFO : Singular value 8.187E-04 Weight 9.147E-01 Projections -2.503E-04 8.796E-03 :INFO : Singular value 4.227E-04 Weight 7.409E-01 Projections 3.833E-03 -1.500E-02 :INFO : Singular value 4.135E-07 Weight 2.736E-06 Projections -1.159E-02 5.052E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 37.31 1.490E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 37.56 1.972E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.234D+00 0.200D+00 0.611D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.57 RED 0.255 PRED 0.190 NEXT 0.246 COND 1.41E+00 :INFOA : Angle MSEC to MSR1 Full 2.52 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.395E-03 |PRATT|= 8.527E-04 ANGLE= 137.5 DEGREES :DIRQ : |MSR1|= 1.321E-03 |PRATT|= 2.445E-03 ANGLE= 45.4 DEGREES :DIR : |MSR1|= 1.921E-03 |PRATT|= 2.590E-03 ANGLE= 73.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3092497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5334490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7233004 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421580 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76170145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.706 -0.684 -5.665 0.000 partial forces :FOR003: 3.ATOM 22.812 -22.340 4.615 0.000 partial forces :FOR004: 4.ATOM 21.580 11.058 14.412 11.649 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.665 0.000 -0.684 partial forces :FCA003: 3.ATOM 4.615 0.000 -22.340 partial forces :FCA004: 4.ATOM 11.058 14.412 11.649 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.665255916 0.000000000 -0.683811777 partial forces :FGL003: 3.ATOM 4.614803768 0.000000000 -22.340061947 partial forces :FGL004: 4.ATOM 11.057998347 14.411938010 11.649344808 partial forces ------- LaVO3.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24392E+00 :EFG001: EFG = 2.00100 *10**21 V / m**2 V20 TOT/SRF= -1.14073 -0.02557 V22 TOT/SRF= 0.46329 0.00618 V22M TOT/SRF= -1.25942 -0.04717 V21 TOT/SRF= -0.43076 -0.00653 V21M TOT/SRF= -0.55032 -0.00487 1.12189 -1.25942 -0.43076 2.00100 0.00000 0.00000 -1.25942 0.19531 -0.55032 0.00000 -0.23405 0.00000 -0.43076 -0.55032 -1.31720 0.00000 0.00000 -1.76695 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3768 -0.6929 1.0000 0.5223 -0.0149 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76607 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28816E+00 :EFG002: EFG = -11.41621 *10**21 V / m**2 V20 TOT/SRF= 2.61639 0.00735 V22 TOT/SRF= -3.41770 -0.01249 V22M TOT/SRF= 9.29736 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92828 9.29736 0.00000 -11.41621 0.00000 0.00000 9.29736 1.90713 0.00000 0.00000 8.39505 0.00000 0.00000 0.00000 3.02115 0.00000 0.00000 3.02115 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47073 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71625E+00 :EFG003: EFG = 3.94738 *10**21 V / m**2 V20 TOT/SRF= 3.41853 0.62707 V22 TOT/SRF= -0.70925 0.09521 V22M TOT/SRF= -0.30543 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68294 -0.30543 0.00000 -2.74591 0.00000 0.00000 -0.30543 -1.26444 0.00000 0.00000 -1.20147 0.00000 0.00000 0.00000 3.94738 0.00000 0.00000 3.94738 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2062 0.0000 0.2062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.6 :ETA003: ASYMM. ETA = 0.39126 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72260E+00 :EFG004: EFG = 3.79283 *10**21 V / m**2 V20 TOT/SRF= 1.06320 0.16519 V22 TOT/SRF= 1.29561 0.27894 V22M TOT/SRF= -0.53109 0.06375 V21 TOT/SRF= -2.81365 -0.53435 V21M TOT/SRF= -0.81932 0.01563 0.68177 -0.53109 -2.81365 3.79283 0.00000 0.00000 -0.53109 -1.90945 -0.81932 0.00000 -2.83970 0.00000 -2.81365 -0.81932 1.22768 0.00000 0.00000 -0.95313 MAIN DIRECTIONS OF THE EFG -0.8941 0.6970 -0.7960 -0.0604 1.0000 1.0000 1.0000 0.6836 -0.6513 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49741 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.418711238 -1.027335379 -5.320433582 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.729951746 -53.651786537 21.312745717 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.630542254 26.911693128 42.800095358 36.966166063 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457169E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457169E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185285E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185285E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234599E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234599E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193577E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193577E-03 :DEN : DENSITY INTEGRAL = -30184.36833900 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92786 -0.92786 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29002 -0.29002 :VZERO:v0,v0c,v0x -1.82662 -0.92786 -0.89876 v5,v5c,v5x -1.82662 -0.92786 -0.89876 :VZERY:v0,v0c,v0x -1.22076 -0.29002 -0.93074 v5,v5c,v5x -1.22076 -0.29002 -0.93074 :VZERX:v0,v0c,v0x -1.87865 -0.96727 -0.91138 v5,v5c,v5x -1.87865 -0.96727 -0.91138 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0718 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1631 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6679 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 182 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5870 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0220332 -4.0218376 -4.0216612 -4.0214795 -2.1121234 :EIG00006: -2.1112044 -2.1111070 -2.1099304 -2.1000697 -2.0998318 :EIG00011: -2.0989831 -2.0987404 -2.0961325 -2.0955757 -2.0945308 :EIG00016: -2.0942279 -1.6366198 -1.6319799 -1.6279004 -1.6246231 :EIG00021: -0.7224864 -0.6819584 -0.6776186 -0.6648112 -0.6568734 :EIG00026: -0.6533756 -0.6305616 -0.6302616 -0.6257745 -0.6225263 :EIG00031: -0.6104683 -0.6082257 -0.4459351 -0.4412743 -0.4372914 :EIG00036: -0.4340544 -0.4217045 -0.4153022 -0.4125537 -0.4097318 :EIG00041: -0.4074797 -0.3815956 -0.3615185 -0.3588919 0.2399772 :EIG00046: 0.2597871 0.2706179 0.2765299 0.3164147 0.3193655 :EIG00051: 0.3226882 0.3489190 0.3501923 0.3520105 0.3616495 :EIG00056: 0.3689343 0.3767794 0.3775151 0.3836457 0.3846490 :EIG00061: 0.3889118 0.3954242 0.4067571 0.4267432 0.4323430 :EIG00066: 0.4504853 0.4592585 0.4720475 0.4786621 0.4808888 :EIG00071: 0.4987140 0.5093176 0.5146336 0.5161835 0.5195402 :EIG00076: 0.5270148 0.5411055 0.5503934 0.5528892 0.5583334 :EIG00081: 0.7175384 0.7291451 0.7313750 0.7440339 0.8048726 :EIG00086: 0.8052544 0.8212905 0.8299627 0.8373782 0.8408976 :EIG00091: 0.8510251 0.8521992 0.9003436 0.9056955 0.9073475 :EIG00096: 0.9135813 0.9151316 0.9199841 0.9216617 0.9250593 :EIG00101: 0.9291046 0.9309738 0.9321087 0.9329486 0.9339889 :EIG00106: 0.9372450 0.9386038 0.9387104 0.9392570 0.9404553 :EIG00111: 0.9432361 0.9443177 0.9453399 0.9480460 0.9485067 :EIG00116: 0.9498010 0.9512615 0.9525781 0.9545767 0.9552184 :EIG00121: 0.9559796 0.9589451 0.9595023 0.9619922 0.9709083 :EIG00126: 0.9935826 1.0076645 1.0135382 1.0158031 1.0205356 :EIG00131: 1.0483886 1.0759275 1.0828639 1.0982919 1.0992947 :EIG00136: 1.1003330 1.1063422 1.1133088 1.1189154 1.1343014 :EIG00141: 1.1368412 1.1605357 1.1941602 1.1988949 1.2129108 :EIG00146: 1.2254791 1.2281585 1.2353920 1.2438432 1.3781542 :EIG00151: 1.4536466 1.4622718 1.5235381 1.5529886 1.5908560 :EIG00156: 1.6538974 1.6832061 1.6870884 1.6934157 1.7095520 :EIG00161: 1.7200305 1.7323343 1.7490303 1.7606376 1.7720472 :EIG00166: 1.7728726 1.7885937 1.8134834 1.8145641 1.8311835 :EIG00171: 1.8374670 1.8763493 1.8908269 1.9084852 1.9131408 :EIG00176: 1.9478448 1.9625862 1.9671931 1.9978023 2.0055076 :EIG00181: 2.0505788 2.0673095 2.0755880 2.1086403 2.1123043 :EIG00186: 2.1397391 2.1451235 2.1516947 2.1594668 2.2355892 :EIG00191: 2.2454798 2.2483227 2.2674881 2.2738405 2.2900512 :EIG00196: 2.3011481 2.3061456 2.3246820 2.3273321 2.4011754 :EIG00201: 2.4088310 2.4187013 2.4372289 2.4656141 2.4812603 :EIG00206: 2.4940995 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4114 0.0330 1.9980 1.9986 1.9984 0.5219 0.4247 0.5010 0.3741 0.5897 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9847 5.8433 -2.0880 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3475 0.1517 0.3664 2.3609 0.6610 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11671 -1.22782 0.18979 -1.30650 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3788 0.1609 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6213 4.9491 -0.4332 0.0157 -0.6023 0.0053 -0.5962 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: 0.0473 0.4552 0.2946 0.4583 0.3631 0.4337 0.1556 0.4317 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92241 9.28338 1.90361 3.01880 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.642129 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9349 0.0167 0.0040 1.3373 1.3160 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7085 0.0053 -1.2455 0.0014 -1.6361 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: 0.0155 0.3932 3.8934 0.4083 0.0114 0.6083 0.0026 0.5943 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40000 -0.22482 -0.74938 3.14939 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636870 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9310 0.0163 0.0039 1.3065 1.3245 1.3001 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6203 0.0377 -0.7255 0.0049 -1.2849 0.0013 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8933 0.4115 0.0114 0.6106 0.0026 0.5981 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47665 -0.60894 -1.49546 1.01881 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.943885 :SUM : SUM OF EIGENVALUES = -84.981988868 :XSUM : SUM OF EIGENVALUES = -118.366448080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0922118198 Phidc= 30.486587038 Eimp-TrlogGimp= -2.90502981461 Tr(Sigma*G)/2-Phidc= -19.3943752182 = 16.8289374595 sum_i Sigma_oo(i)*n(i)/2= 17.4323463188 *n/2= 17.5104732633 :EORB -5.70184164628 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076033102 Ry :2S 001: 2S -43.153824604 Ry :2PP001: 2P* -36.188514433 Ry :2P 001: 2P -35.666856264 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.541023604 0.350709581 -0.411957922 0.000000000 :1S 002: 1S -2844.592476796 Ry :2S 002: 2S -451.578091677 Ry :2PP002: 2P* -425.792198501 Ry :2P 002: 2P -395.426922572 Ry :3S 002: 3S -95.583476692 Ry :3PP002: 3P* -84.717491617 Ry :3P 002: 3P -78.799013573 Ry :3DD002: 3D* -59.777191981 Ry :3D 002: 3D -58.511037624 Ry :4S 002: 4S -18.288338270 Ry :4PP002: 4P* -14.291407837 Ry :4P 002: 4P -13.033502594 Ry :4DD002: 4D* -6.484756268 Ry :4D 002: 4D -6.266586558 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.265245556 31.075744152 -16.671402746 0.000000000 :1S 003: 1S -36.456911389 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.955735805 -15.733389124 -28.182776485 -25.210392135 :1S 004: 1S -36.455209012 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846906 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.208926 0.000000 9866.114947 9983.323873 :RTO002: 2 491.739606 0.000000 537553.455879 538045.195485 :RTO003: 3 14.967540 0.000000 304.062567 319.030107 :RTO004: 4 14.962142 0.000000 304.064394 319.026535 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2494816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5331286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231132 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421286 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93792 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3092497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5334490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7233004 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421580 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002075 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000394 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000262 :DIS : CHARGE DISTANCE ( 0.0003111 for atom 1 spin 1) 0.0001221 :BIG check (qbig,qrms,qtot) 0.104D-03 0.119D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50777 DISTAN 8.098E-03 % :CHARG: CLM CHARGE /ATOM 91.50200 DISTAN 2.936E-04 % Step History 1 1.8636E-01 1.2970E-01 1.6781E-01 1.0000E+00 2 1.6294E-01 2.4334E+00 9.2057E-01 1.0000E+00 3 1.3702E-01 1.1526E+00 2.8449E-01 1.0000E+00 4 1.1702E-01 3.1371E-01 2.1036E-01 1.0000E+00 5 1.3215E-01 5.6280E-01 6.3317E-01 1.0000E+00 6 1.7794E-01 1.1965E+00 3.2122E-01 1.0000E+00 7 1.8351E-01 2.5510E-01 1.9004E-01 1.0000E+00 8 2.0000E-01 2.5510E-01 2.4564E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 18 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.346071E+00 0.000000E+00 7.291918E-01 4.784271E+00 1.013946E+01 0.000000E+00 2 1.252293E+00 0.000000E+00 1.409070E+00 1.603407E+00 2.819055E+00 0.000000E+00 3 4.195498E-01 0.000000E+00 7.218698E-01 7.584092E-01 1.023183E+00 3.943605E-02 4 1.847151E-01 0.000000E+00 6.513731E-01 6.589326E-01 1.023183E+00 -3.943605E-02 5 3.956730E-02 0.000000E+00 1.129403E+00 1.935353E-01 2.358515E-01 0.000000E+00 6 3.483708E-04 0.000000E+00 1.199318E+00 8.804746E-04 1.197983E-03 0.000000E+00 7 1.600537E-05 0.000000E+00 6.667056E-01 6.479908E-05 9.088313E-05 0.000000E+00 8 9.502881E-05 0.000000E+00 7.357247E-01 4.997917E-04 6.304513E-04 0.000000E+00 :INFO : / 0.902D+00 0.895D+00 :INFO : Ratio Explained 4.891E-06 Expected diagonalization 1.0492E-04 2.5000E-04 :INFO : Singular value 1.058E+01 Weight 1.000E+00 Projections -1.245E-03 6.591E-04 :INFO : Singular value 2.847E+00 Weight 1.000E+00 Projections 5.972E-04 2.857E-04 :INFO : Singular value 1.052E+00 Weight 1.000E+00 Projections -1.057E-03 1.744E-04 :INFO : Singular value 9.752E-01 Weight 1.000E+00 Projections 1.650E-04 1.256E-04 :INFO : Singular value 2.288E-01 Weight 1.000E+00 Projections -1.322E-02 4.095E-04 :INFO : Singular value 1.199E-03 Weight 9.583E-01 Projections 5.337E-03 -1.387E-02 :INFO : Singular value 6.307E-04 Weight 8.642E-01 Projections 8.018E-03 9.249E-03 :INFO : Singular value 9.076E-05 Weight 1.165E-01 Projections -4.051E-03 -2.861E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 22.94 1.494E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 19.20 1.873E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.283D+00 0.200D+00 0.101D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.33 RED 0.631 PRED 0.246 NEXT 0.148 COND 1.24E+00 :INFOA : Angle MSEC to MSR1 Full 7.29 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.154E-04 |PRATT|= 1.215E-03 ANGLE= 6.2 DEGREES :DIRQ : |MSR1|= 4.097E-04 |PRATT|= 1.074E-03 ANGLE= 30.9 DEGREES :DIR : |MSR1|= 6.584E-04 |PRATT|= 1.622E-03 ANGLE= 20.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3100747 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5333973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232050 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421360 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76050545 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.772 -0.677 -5.732 0.000 partial forces :FOR003: 3.ATOM 23.048 -22.576 4.641 0.000 partial forces :FOR004: 4.ATOM 21.836 11.178 14.617 11.756 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.732 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.641 0.000 -22.576 partial forces :FCA004: 4.ATOM 11.178 14.617 11.756 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.732391504 0.000000000 -0.676625798 partial forces :FGL003: 3.ATOM 4.641342971 0.000000000 -22.576042385 partial forces :FGL004: 4.ATOM 11.178304004 14.617318873 11.755773928 partial forces ------- LaVO3.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24393E+00 :EFG001: EFG = 2.00006 *10**21 V / m**2 V20 TOT/SRF= -1.14024 -0.02557 V22 TOT/SRF= 0.46317 0.00617 V22M TOT/SRF= -1.25877 -0.04718 V21 TOT/SRF= -0.43040 -0.00653 V21M TOT/SRF= -0.55012 -0.00487 1.12149 -1.25877 -0.43040 2.00006 0.00000 0.00000 -1.25877 0.19514 -0.55012 0.00000 -0.23396 0.00000 -0.43040 -0.55012 -1.31663 0.00000 0.00000 -1.76610 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3767 -0.6929 1.0000 0.5223 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76604 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28817E+00 :EFG002: EFG = -11.41624 *10**21 V / m**2 V20 TOT/SRF= 2.61642 0.00735 V22 TOT/SRF= -3.41783 -0.01249 V22M TOT/SRF= 9.29733 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92842 9.29733 0.00000 -11.41624 0.00000 0.00000 9.29733 1.90724 0.00000 0.00000 8.39506 0.00000 0.00000 0.00000 3.02118 0.00000 0.00000 3.02118 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71628E+00 :EFG003: EFG = 3.94821 *10**21 V / m**2 V20 TOT/SRF= 3.41925 0.62707 V22 TOT/SRF= -0.70924 0.09522 V22M TOT/SRF= -0.30549 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68335 -0.30549 0.00000 -2.74634 0.00000 0.00000 -0.30549 -1.26487 0.00000 0.00000 -1.20187 0.00000 0.00000 0.00000 3.94821 0.00000 0.00000 3.94821 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2062 0.0000 0.2062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39118 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72262E+00 :EFG004: EFG = 3.79357 *10**21 V / m**2 V20 TOT/SRF= 1.06350 0.16519 V22 TOT/SRF= 1.29578 0.27894 V22M TOT/SRF= -0.53102 0.06376 V21 TOT/SRF= -2.81420 -0.53435 V21M TOT/SRF= -0.81936 0.01563 0.68177 -0.53102 -2.81420 3.79357 0.00000 0.00000 -0.53102 -1.90979 -0.81936 0.00000 -2.84005 0.00000 -2.81420 -0.81936 1.22802 0.00000 0.00000 -0.95352 MAIN DIRECTIONS OF THE EFG -0.8941 0.6970 -0.7960 -0.0604 1.0000 1.0000 1.0000 0.6836 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49730 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.408651471 -1.032641408 -5.309158357 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.709054716 -53.611111694 21.358457321 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.587519567 26.889056917 42.761604512 36.954315082 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457187E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457187E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185565E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185565E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234899E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234899E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193941E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193941E-03 :DEN : DENSITY INTEGRAL = -30184.34919601 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92789 -0.92789 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29003 -0.29003 :VZERO:v0,v0c,v0x -1.82666 -0.92789 -0.89876 v5,v5c,v5x -1.82666 -0.92789 -0.89876 :VZERY:v0,v0c,v0x -1.22078 -0.29003 -0.93075 v5,v5c,v5x -1.22078 -0.29003 -0.93075 :VZERX:v0,v0c,v0x -1.87869 -0.96730 -0.91139 v5,v5c,v5x -1.87869 -0.96730 -0.91139 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0718 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1631 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6680 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 182 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0220445 -4.0218490 -4.0216726 -4.0214908 -2.1121337 :EIG00006: -2.1112147 -2.1111173 -2.1099408 -2.1000784 -2.0998406 :EIG00011: -2.0989920 -2.0987493 -2.0961412 -2.0955844 -2.0945396 :EIG00016: -2.0942367 -1.6366434 -1.6320038 -1.6279247 -1.6246476 :EIG00021: -0.7224745 -0.6819464 -0.6776074 -0.6648012 -0.6568638 :EIG00026: -0.6533657 -0.6305481 -0.6302479 -0.6257629 -0.6225122 :EIG00031: -0.6104554 -0.6082095 -0.4459449 -0.4412859 -0.4373042 :EIG00036: -0.4340677 -0.4217195 -0.4153147 -0.4125660 -0.4097445 :EIG00041: -0.4074907 -0.3816042 -0.3615277 -0.3589014 0.2399916 :EIG00046: 0.2598010 0.2706323 0.2765403 0.3164236 0.3193764 :EIG00051: 0.3226990 0.3489335 0.3502058 0.3520258 0.3616619 :EIG00056: 0.3689443 0.3767893 0.3775272 0.3836582 0.3846619 :EIG00061: 0.3889240 0.3954373 0.4067712 0.4267530 0.4323545 :EIG00066: 0.4504972 0.4592710 0.4720608 0.4786729 0.4809026 :EIG00071: 0.4987265 0.5093306 0.5146462 0.5161980 0.5195550 :EIG00076: 0.5270289 0.5411191 0.5504070 0.5529027 0.5583473 :EIG00081: 0.7175380 0.7291448 0.7313750 0.7440330 0.8048701 :EIG00086: 0.8052515 0.8212878 0.8299603 0.8373739 0.8408934 :EIG00091: 0.8510187 0.8521950 0.9003347 0.9056906 0.9073369 :EIG00096: 0.9135636 0.9151103 0.9199415 0.9216205 0.9250200 :EIG00101: 0.9290675 0.9309378 0.9320809 0.9329048 0.9339420 :EIG00106: 0.9371993 0.9385631 0.9386663 0.9392118 0.9404107 :EIG00111: 0.9431976 0.9442708 0.9452936 0.9479994 0.9484615 :EIG00116: 0.9497557 0.9512185 0.9525298 0.9545315 0.9551714 :EIG00121: 0.9559329 0.9589020 0.9594577 0.9619460 0.9708789 :EIG00126: 0.9935639 1.0076586 1.0135351 1.0157945 1.0205359 :EIG00131: 1.0483877 1.0759240 1.0828679 1.0982911 1.0992935 :EIG00136: 1.1003320 1.1063421 1.1133082 1.1189164 1.1342994 :EIG00141: 1.1368397 1.1605339 1.1941573 1.1988917 1.2129113 :EIG00146: 1.2254787 1.2281569 1.2353908 1.2438401 1.3781630 :EIG00151: 1.4536548 1.4622818 1.5235459 1.5529974 1.5908644 :EIG00156: 1.6539088 1.6832144 1.6870966 1.6934233 1.7095635 :EIG00161: 1.7200408 1.7323422 1.7490376 1.7606511 1.7720597 :EIG00166: 1.7728813 1.7886048 1.8134925 1.8145741 1.8311936 :EIG00171: 1.8374746 1.8763578 1.8908339 1.9084912 1.9131505 :EIG00176: 1.9478533 1.9625972 1.9672056 1.9978156 2.0055210 :EIG00181: 2.0505888 2.0673193 2.0755966 2.1086495 2.1123140 :EIG00186: 2.1397441 2.1451316 2.1517030 2.1594749 2.2355965 :EIG00191: 2.2454856 2.2483333 2.2674979 2.2738480 2.2900596 :EIG00196: 2.3011592 2.3061554 2.3246947 2.3273412 2.4011867 :EIG00201: 2.4088418 2.4187122 2.4372396 2.4656225 2.4812752 :EIG00206: 2.4941098 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533181 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4114 0.0330 1.9980 1.9986 1.9984 0.5219 0.4247 0.5010 0.3741 0.5897 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9847 5.8433 -2.0880 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3475 0.1517 0.3664 2.3610 0.6610 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11662 -1.22774 0.18989 -1.30651 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3788 0.1609 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6213 4.9492 -0.4332 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4552 0.2946 0.4583 0.3631 0.4337 0.1556 0.4317 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92232 9.28337 1.90365 3.01867 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.642106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9349 0.0167 0.0040 1.3373 1.3160 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7085 0.0053 -1.2455 0.0014 -1.6362 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: 0.0155 0.3932 3.8934 0.4084 0.0114 0.6083 0.0026 0.5943 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40002 -0.22486 -0.74944 3.14946 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636850 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9310 0.0163 0.0039 1.3065 1.3245 1.3001 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7255 0.0049 -1.2850 0.0013 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8933 0.4115 0.0114 0.6106 0.0026 0.5981 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47665 -0.60895 -1.49547 1.01881 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.943922 :SUM : SUM OF EIGENVALUES = -84.981542652 :XSUM : SUM OF EIGENVALUES = -118.365128572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0922118198 Phidc= 30.486587038 Eimp-TrlogGimp= -2.90502981461 Tr(Sigma*G)/2-Phidc= -19.3943752182 = 16.8289374595 sum_i Sigma_oo(i)*n(i)/2= 17.4323463188 *n/2= 17.5104732633 :EORB -5.70184164628 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076051707 Ry :2S 001: 2S -43.153846880 Ry :2PP001: 2P* -36.188536437 Ry :2P 001: 2P -35.666878283 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.550460374 0.352225428 -0.423017579 0.000000000 :1S 002: 1S -2844.592617339 Ry :2S 002: 2S -451.578223875 Ry :2PP002: 2P* -425.792332514 Ry :2P 002: 2P -395.427055938 Ry :3S 002: 3S -95.583589983 Ry :3PP002: 3P* -84.717605915 Ry :3P 002: 3P -78.799126686 Ry :3DD002: 3D* -59.777308046 Ry :3D 002: 3D -58.511153302 Ry :4S 002: 4S -18.288417126 Ry :4PP002: 4P* -14.291485120 Ry :4P 002: 4P -13.033577710 Ry :4DD002: 4D* -6.484827023 Ry :4D 002: 4D -6.266656587 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.270076630 31.076593458 -16.680037306 0.000000000 :1S 003: 1S -36.456911827 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.957277545 -15.730827719 -28.182155742 -25.215188694 :1S 004: 1S -36.455199715 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846913 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.209115 0.000000 9866.114917 9983.324033 :RTO002: 2 491.753201 0.000000 537553.463053 538045.216254 :RTO003: 3 14.967485 0.000000 304.062575 319.030060 :RTO004: 4 14.962247 0.000000 304.064397 319.026644 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2493061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5331807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232334 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421059 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93819 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3100747 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5333973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232050 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421360 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002098 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000614 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000367 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000290 :DIS : CHARGE DISTANCE ( 0.0002098 for atom 1 spin 1) 0.0000732 :BIG check (qbig,qrms,qtot) 0.699D-04 0.713D-04 0.732D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50792 DISTAN 3.535E-03 % :CHARG: CLM CHARGE /ATOM 91.50198 DISTAN 1.765E-04 % Step History 1 1.6294E-01 2.4334E+00 9.2057E-01 1.0000E+00 2 1.3702E-01 1.1526E+00 2.8449E-01 1.0000E+00 3 1.1702E-01 3.1371E-01 2.1036E-01 1.0000E+00 4 1.3215E-01 5.6280E-01 6.3317E-01 1.0000E+00 5 1.7794E-01 1.1965E+00 3.2122E-01 1.0000E+00 6 1.8351E-01 2.5510E-01 1.9004E-01 1.0000E+00 7 2.0000E-01 6.3084E-01 2.4564E-01 1.0000E+00 8 2.0000E-01 6.3084E-01 1.4818E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 19 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.683632E+00 0.000000E+00 1.397680E+00 5.679880E+00 1.135660E+01 0.000000E+00 2 7.897106E-01 0.000000E+00 7.213726E-01 1.324143E+00 2.182335E+00 0.000000E+00 3 4.177690E-01 0.000000E+00 6.516120E-01 6.098190E-01 9.664510E-01 0.000000E+00 4 9.260266E-02 0.000000E+00 1.109953E+00 2.361985E-01 3.132368E-01 0.000000E+00 5 3.806250E-02 0.000000E+00 1.191899E+00 1.388154E-01 1.909293E-01 0.000000E+00 6 3.681701E-03 0.000000E+00 6.766437E-01 1.082317E-02 1.557417E-02 0.000000E+00 7 5.799476E-05 0.000000E+00 5.792357E-01 2.858273E-05 3.433063E-05 0.000000E+00 8 3.314967E-06 0.000000E+00 6.971229E-01 2.926839E-04 3.627624E-04 0.000000E+00 :INFO : / 0.929D+00 0.999D+00 :INFO : Ratio Explained 1.113E-06 Expected diagonalization 3.1513E-05 2.5000E-04 :INFO : Singular value 1.183E+01 Weight 1.000E+00 Projections 2.983E-04 2.914E-04 :INFO : Singular value 2.160E+00 Weight 1.000E+00 Projections -3.793E-04 2.385E-04 :INFO : Singular value 9.567E-01 Weight 1.000E+00 Projections -2.191E-03 9.983E-06 :INFO : Singular value 3.142E-01 Weight 1.000E+00 Projections 1.913E-03 2.461E-04 :INFO : Singular value 1.870E-01 Weight 1.000E+00 Projections -1.374E-03 -5.042E-04 :INFO : Singular value 1.554E-02 Weight 9.997E-01 Projections 1.009E-03 2.771E-04 :INFO : Singular value 3.628E-04 Weight 6.781E-01 Projections -4.193E-05 -3.329E-03 :INFO : Singular value 3.432E-05 Weight 1.850E-02 Projections -2.485E-04 -2.005E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 24.10 7.336E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 25.01 7.595E-01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.304D+00 0.200D+00 0.803D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.24 RED 0.518 PRED 0.148 NEXT 0.187 COND 1.46E+00 :INFOA : Angle MSEC to MSR1 Full 9.07 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.908E-05 |PRATT|= 5.171E-04 ANGLE= 15.0 DEGREES :DIRQ : |MSR1|= 1.680E-04 |PRATT|= 6.461E-04 ANGLE= 34.9 DEGREES :DIR : |MSR1|= 1.951E-04 |PRATT|= 8.276E-04 ANGLE= 30.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.200 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3102747 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5333758 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232094 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421239 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76054184 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.772 -0.680 -5.732 0.000 partial forces :FOR003: 3.ATOM 23.015 -22.535 4.678 0.000 partial forces :FOR004: 4.ATOM 21.792 11.158 14.579 11.739 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.732 0.000 -0.680 partial forces :FCA003: 3.ATOM 4.678 0.000 -22.535 partial forces :FCA004: 4.ATOM 11.158 14.579 11.739 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.732175936 0.000000000 -0.680415980 partial forces :FGL003: 3.ATOM 4.678420015 0.000000000 -22.534518236 partial forces :FGL004: 4.ATOM 11.158229198 14.579448770 11.739126388 partial forces ------- LaVO3.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24393E+00 :EFG001: EFG = 2.00011 *10**21 V / m**2 V20 TOT/SRF= -1.14028 -0.02558 V22 TOT/SRF= 0.46319 0.00618 V22M TOT/SRF= -1.25879 -0.04719 V21 TOT/SRF= -0.43034 -0.00653 V21M TOT/SRF= -0.55012 -0.00487 1.12153 -1.25879 -0.43034 2.00011 0.00000 0.00000 -1.25879 0.19514 -0.55012 0.00000 -0.23401 0.00000 -0.43034 -0.55012 -1.31668 0.00000 0.00000 -1.76610 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3767 -0.6929 1.0000 0.5223 -0.0148 -0.7789 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76600 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28818E+00 :EFG002: EFG = -11.41621 *10**21 V / m**2 V20 TOT/SRF= 2.61636 0.00735 V22 TOT/SRF= -3.41790 -0.01249 V22M TOT/SRF= 9.29731 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92845 9.29731 0.00000 -11.41621 0.00000 0.00000 9.29731 1.90734 0.00000 0.00000 8.39510 0.00000 0.00000 0.00000 3.02111 0.00000 0.00000 3.02111 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47073 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71628E+00 :EFG003: EFG = 3.94835 *10**21 V / m**2 V20 TOT/SRF= 3.41937 0.62708 V22 TOT/SRF= -0.70928 0.09522 V22M TOT/SRF= -0.30554 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68345 -0.30554 0.00000 -2.74646 0.00000 0.00000 -0.30554 -1.26489 0.00000 0.00000 -1.20188 0.00000 0.00000 0.00000 3.94835 0.00000 0.00000 3.94835 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2062 0.0000 0.2062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39120 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72262E+00 :EFG004: EFG = 3.79366 *10**21 V / m**2 V20 TOT/SRF= 1.06356 0.16519 V22 TOT/SRF= 1.29577 0.27894 V22M TOT/SRF= -0.53102 0.06376 V21 TOT/SRF= -2.81426 -0.53436 V21M TOT/SRF= -0.81941 0.01563 0.68172 -0.53102 -2.81426 3.79366 0.00000 0.00000 -0.53102 -1.90981 -0.81941 0.00000 -2.84012 0.00000 -2.81426 -0.81941 1.22810 0.00000 0.00000 -0.95353 MAIN DIRECTIONS OF THE EFG -0.8940 0.6970 -0.7960 -0.0604 1.0000 1.0000 1.0000 0.6836 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49730 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.434668110 -1.016398483 -5.338778099 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.716461738 -53.614319234 21.370417138 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.594523912 26.890287026 42.766748363 36.959330647 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457202E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457202E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185607E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185607E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5235046E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5235046E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194114E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194114E-03 :DEN : DENSITY INTEGRAL = -30184.34927778 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92790 -0.92790 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29003 -0.29003 :VZERO:v0,v0c,v0x -1.82666 -0.92790 -0.89877 v5,v5c,v5x -1.82666 -0.92790 -0.89877 :VZERY:v0,v0c,v0x -1.22079 -0.29003 -0.93075 v5,v5c,v5x -1.22079 -0.29003 -0.93075 :VZERX:v0,v0c,v0x -1.87869 -0.96730 -0.91139 v5,v5c,v5x -1.87869 -0.96730 -0.91139 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0718 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1631 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 105 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6680 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 99 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0220604 -4.0218649 -4.0216885 -4.0215067 -2.1121507 :EIG00006: -2.1112317 -2.1111343 -2.1099578 -2.1000929 -2.0998550 :EIG00011: -2.0990063 -2.0987638 -2.0961547 -2.0955980 -2.0945531 :EIG00016: -2.0942502 -1.6366339 -1.6319943 -1.6279151 -1.6246380 :EIG00021: -0.7224749 -0.6819486 -0.6776095 -0.6648025 -0.6568664 :EIG00026: -0.6533680 -0.6305501 -0.6302502 -0.6257665 -0.6225147 :EIG00031: -0.6104597 -0.6082126 -0.4459375 -0.4412783 -0.4372963 :EIG00036: -0.4340596 -0.4217105 -0.4153071 -0.4125582 -0.4097369 :EIG00041: -0.4074839 -0.3815985 -0.3615218 -0.3588954 0.2399878 :EIG00046: 0.2597973 0.2706315 0.2765349 0.3164166 0.3193707 :EIG00051: 0.3226931 0.3489319 0.3502044 0.3520241 0.3616602 :EIG00056: 0.3689424 0.3767868 0.3775240 0.3836551 0.3846589 :EIG00061: 0.3889220 0.3954351 0.4067697 0.4267491 0.4323489 :EIG00066: 0.4504944 0.4592685 0.4720583 0.4786700 0.4809003 :EIG00071: 0.4987240 0.5093283 0.5146434 0.5161953 0.5195519 :EIG00076: 0.5270268 0.5411167 0.5504037 0.5528990 0.5583437 :EIG00081: 0.7175283 0.7291356 0.7313656 0.7440231 0.8048607 :EIG00086: 0.8052413 0.8212772 0.8299502 0.8373632 0.8408829 :EIG00091: 0.8510092 0.8521850 0.9003274 0.9056793 0.9073301 :EIG00096: 0.9135679 0.9151134 0.9199506 0.9216284 0.9250285 :EIG00101: 0.9290736 0.9309431 0.9320825 0.9329134 0.9339512 :EIG00106: 0.9372083 0.9385709 0.9386742 0.9392203 0.9404198 :EIG00111: 0.9432025 0.9442793 0.9453023 0.9480082 0.9484699 :EIG00116: 0.9497647 0.9512268 0.9525391 0.9545404 0.9551802 :EIG00121: 0.9559418 0.9589101 0.9594666 0.9619550 0.9708865 :EIG00126: 0.9935699 1.0076488 1.0135398 1.0158002 1.0205404 :EIG00131: 1.0483939 1.0759209 1.0828698 1.0982909 1.0992919 :EIG00136: 1.1003299 1.1063436 1.1133099 1.1189200 1.1342953 :EIG00141: 1.1368395 1.1605369 1.1941645 1.1988993 1.2129164 :EIG00146: 1.2254836 1.2281617 1.2353958 1.2438468 1.3781648 :EIG00151: 1.4536571 1.4622855 1.5235488 1.5529995 1.5908668 :EIG00156: 1.6539069 1.6832155 1.6870991 1.6934255 1.7095636 :EIG00161: 1.7200402 1.7323451 1.7490406 1.7606512 1.7720573 :EIG00166: 1.7728816 1.7886052 1.8134947 1.8145754 1.8311940 :EIG00171: 1.8374760 1.8763589 1.8908351 1.9084927 1.9131504 :EIG00176: 1.9478555 1.9625981 1.9672068 1.9978180 2.0055229 :EIG00181: 2.0505899 2.0673202 2.0755991 2.1086502 2.1123140 :EIG00186: 2.1397486 2.1451319 2.1517040 2.1594767 2.2355999 :EIG00191: 2.2454888 2.2483362 2.2674998 2.2738505 2.2900623 :EIG00196: 2.3011614 2.3061578 2.3246970 2.3273442 2.4011883 :EIG00201: 2.4088431 2.4187137 2.4372406 2.4656260 2.4812765 :EIG00206: 2.4941116 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.528779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4070 0.0330 1.9980 1.9986 1.9984 0.5208 0.4242 0.4997 0.3740 0.5883 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9847 5.8433 -2.0880 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3467 0.1517 0.3666 2.3566 0.6606 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11539 -1.22542 0.18936 -1.30475 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3788 0.1608 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6213 4.9492 -0.4332 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4552 0.2946 0.4584 0.3631 0.4339 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92291 9.28292 1.90410 3.01881 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641985 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3160 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7085 0.0053 -1.2455 0.0014 -1.6362 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: 0.0155 0.3930 3.8933 0.4084 0.0114 0.6079 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.39977 -0.22563 -0.74742 3.14719 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636718 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9309 0.0163 0.0039 1.3064 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6203 0.0377 -0.7255 0.0049 -1.2849 0.0013 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3878 3.8932 0.4115 0.0114 0.6103 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47597 -0.60950 -1.49429 1.01832 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.920846 :SUM : SUM OF EIGENVALUES = -85.000690039 :XSUM : SUM OF EIGENVALUES = -118.358305645 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010797651 Phidc= 30.4811716979 Eimp-TrlogGimp= -2.92236251676 Tr(Sigma*G)/2-Phidc= -19.3800919328 = 16.833640266 sum_i Sigma_oo(i)*n(i)/2= 17.4422188564 *n/2= 17.5122552645 :EORB -5.69764243744 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076069639 Ry :2S 001: 2S -43.153867388 Ry :2PP001: 2P* -36.188556716 Ry :2P 001: 2P -35.666898576 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.523626022 0.338210767 -0.399747029 0.000000000 :1S 002: 1S -2844.592605537 Ry :2S 002: 2S -451.578213600 Ry :2PP002: 2P* -425.792321967 Ry :2P 002: 2P -395.427045489 Ry :3S 002: 3S -95.583581208 Ry :3PP002: 3P* -84.717597074 Ry :3P 002: 3P -78.799117887 Ry :3DD002: 3D* -59.777299127 Ry :3D 002: 3D -58.511144403 Ry :4S 002: 4S -18.288407683 Ry :4PP002: 4P* -14.291475608 Ry :4P 002: 4P -13.033568113 Ry :4DD002: 4D* -6.484817305 Ry :4D 002: 4D -6.266646847 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.273675541 31.079821574 -16.681632926 0.000000000 :1S 003: 1S -36.456927411 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.961635030 -15.731397856 -28.185244565 -25.218458608 :1S 004: 1S -36.455211442 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846912 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.208946 0.000000 9866.114891 9983.323838 :RTO002: 2 491.752672 0.000000 537553.462906 538045.215578 :RTO003: 3 14.967377 0.000000 304.062586 319.029963 :RTO004: 4 14.962032 0.000000 304.064406 319.026438 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2457340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5287792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230962 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419850 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91492 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3102747 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5333758 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232094 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421239 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043423 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000851 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001437 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001516 :DIS : CHARGE DISTANCE ( 0.0043423 for atom 1 spin 1) 0.0009749 :BIG check (qbig,qrms,qtot) 0.145D-02 0.138D-02 0.975D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50795 DISTAN 8.410E-02 % :CHARG: CLM CHARGE /ATOM 91.50198 DISTAN 2.799E-03 % Step History 1 1.3702E-01 1.1526E+00 2.8449E-01 1.0000E+00 2 1.1702E-01 3.1371E-01 2.1036E-01 1.0000E+00 3 1.3215E-01 5.6280E-01 6.3317E-01 1.0000E+00 4 1.7794E-01 1.1965E+00 3.2122E-01 1.0000E+00 5 1.8351E-01 2.5510E-01 1.9004E-01 1.0000E+00 6 2.0000E-01 6.3084E-01 2.4564E-01 1.0000E+00 7 2.0000E-01 5.1750E-01 1.4818E-01 1.0000E+00 8 2.0000E-01 5.1750E-01 1.8675E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 20 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.681101E+00 0.000000E+00 9.914490E-01 5.730823E+00 4.646017E+00 0.000000E+00 2 1.056792E-02 1.435093E-01 9.026141E-01 1.768417E+00 4.124809E+00 0.000000E+00 3 1.056792E-02 -1.435093E-01 2.061159E-01 4.662425E-01 8.783315E-01 0.000000E+00 4 6.596232E-03 0.000000E+00 -2.355422E-01 3.284024E-02 5.541112E-02 0.000000E+00 5 -2.165273E-03 0.000000E+00 -1.611125E-01 8.798106E-04 1.293578E-03 0.000000E+00 6 1.435801E-04 0.000000E+00 4.729813E-02 6.838302E-04 8.043327E-04 0.000000E+00 7 1.776743E-06 0.000000E+00 -3.738071E-02 1.033799E-04 1.439491E-04 0.000000E+00 8 8.502694E-06 0.000000E+00 -6.619742E-03 1.023804E-05 1.138529E-05 0.000000E+00 :INFO : / 0.126D+01 0.341D+01 :INFO : Ratio Explained 2.452E-06 Expected diagonalization 4.6208E+00 2.5000E-04 :INFO : Singular value 6.531E+00 Weight 1.000E+00 Projections -1.250E-03 6.318E-03 :INFO : Singular value 3.010E+00 Weight 1.000E+00 Projections 8.863E-04 1.271E-03 :INFO : Singular value 8.572E-01 Weight 1.000E+00 Projections -5.534E-04 3.188E-03 :INFO : Singular value 5.544E-02 Weight 1.000E+00 Projections 4.293E-04 7.628E-03 :INFO : Singular value 1.295E-03 Weight 9.641E-01 Projections 7.035E-04 -1.098E-02 :INFO : Singular value 8.032E-04 Weight 9.117E-01 Projections -3.072E-03 8.092E-04 :INFO : Singular value 1.443E-04 Weight 2.498E-01 Projections 2.973E-03 3.767E-03 :INFO : Singular value 1.134E-05 Weight 2.054E-03 Projections 1.496E-02 -8.196E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 3.17 4.491E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 1.57 2.156E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.172D+00 0.200D+00 0.107D+02 0.172D+00 :DIRM : MEMORY 8/8 RESCALE 3.13 RED 9.999 PRED 0.187 NEXT 0.014 COND 8.15E-01 :INFOA : Angle MSEC to MSR1 Full 15.02 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.894E-05 |PRATT|= 1.185E-02 ANGLE= 116.0 DEGREES :DIRQ : |MSR1|= 2.315E-04 |PRATT|= 1.024E-02 ANGLE= 97.6 DEGREES :DIR : |MSR1|= 2.366E-04 |PRATT|= 1.567E-02 ANGLE= 98.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.172 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3102071 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5333886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421291 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77491793 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.778 -0.678 -5.739 0.000 partial forces :FOR003: 3.ATOM 23.017 -22.534 4.689 0.000 partial forces :FOR004: 4.ATOM 21.794 11.159 14.582 11.741 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.739 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.689 0.000 -22.534 partial forces :FCA004: 4.ATOM 11.159 14.582 11.741 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.738525128 0.000000000 -0.678187716 partial forces :FGL003: 3.ATOM 4.688784212 0.000000000 -22.534497660 partial forces :FGL004: 4.ATOM 11.158889170 14.581503798 11.740872039 partial forces ------- LaVO3.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24393E+00 :EFG001: EFG = 2.00186 *10**21 V / m**2 V20 TOT/SRF= -1.14119 -0.02559 V22 TOT/SRF= 0.46344 0.00618 V22M TOT/SRF= -1.26000 -0.04721 V21 TOT/SRF= -0.43074 -0.00653 V21M TOT/SRF= -0.55047 -0.00488 1.12230 -1.26000 -0.43074 2.00186 0.00000 0.00000 -1.26000 0.19543 -0.55047 0.00000 -0.23434 0.00000 -0.43074 -0.55047 -1.31773 0.00000 0.00000 -1.76752 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3768 -0.6930 1.0000 0.5223 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76588 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28817E+00 :EFG002: EFG = -11.41618 *10**21 V / m**2 V20 TOT/SRF= 2.61641 0.00735 V22 TOT/SRF= -3.41794 -0.01249 V22M TOT/SRF= 9.29724 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92852 9.29724 0.00000 -11.41618 0.00000 0.00000 9.29724 1.90735 0.00000 0.00000 8.39501 0.00000 0.00000 0.00000 3.02117 0.00000 0.00000 3.02117 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71628E+00 :EFG003: EFG = 3.94798 *10**21 V / m**2 V20 TOT/SRF= 3.41905 0.62707 V22 TOT/SRF= -0.70943 0.09521 V22M TOT/SRF= -0.30564 -0.07250 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68342 -0.30564 0.00000 -2.74646 0.00000 0.00000 -0.30564 -1.26455 0.00000 0.00000 -1.20152 0.00000 0.00000 0.00000 3.94798 0.00000 0.00000 3.94798 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2062 0.0000 0.2062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39133 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72263E+00 :EFG004: EFG = 3.79332 *10**21 V / m**2 V20 TOT/SRF= 1.06347 0.16519 V22 TOT/SRF= 1.29564 0.27893 V22M TOT/SRF= -0.53113 0.06376 V21 TOT/SRF= -2.81401 -0.53435 V21M TOT/SRF= -0.81952 0.01563 0.68164 -0.53113 -2.81401 3.79332 0.00000 0.00000 -0.53113 -1.90963 -0.81952 0.00000 -2.84011 0.00000 -2.81401 -0.81952 1.22799 0.00000 0.00000 -0.95321 MAIN DIRECTIONS OF THE EFG -0.8940 0.6971 -0.7960 -0.0604 1.0000 1.0000 1.0000 0.6836 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49743 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.428618813 -1.022254552 -5.331500525 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.698641600 -53.599026158 21.360656297 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.576949850 26.884465852 42.752964685 36.949751812 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457206E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457206E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185567E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185567E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5235012E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5235012E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194156E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194156E-03 :DEN : DENSITY INTEGRAL = -30184.34965486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92790 -0.92790 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29003 -0.29003 :VZERO:v0,v0c,v0x -1.82666 -0.92790 -0.89876 v5,v5c,v5x -1.82666 -0.92790 -0.89876 :VZERY:v0,v0c,v0x -1.22078 -0.29003 -0.93075 v5,v5c,v5x -1.22078 -0.29003 -0.93075 :VZERX:v0,v0c,v0x -1.87869 -0.96730 -0.91139 v5,v5c,v5x -1.87869 -0.96730 -0.91139 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0718 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1631 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6680 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 181 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 196 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 199 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0220534 -4.0218578 -4.0216814 -4.0214997 -2.1121499 :EIG00006: -2.1112308 -2.1111334 -2.1099570 -2.1000847 -2.0998469 :EIG00011: -2.0989978 -2.0987557 -2.0961428 -2.0955864 -2.0945411 :EIG00016: -2.0942382 -1.6366400 -1.6320004 -1.6279212 -1.6246442 :EIG00021: -0.7224728 -0.6819460 -0.6776071 -0.6648007 -0.6568643 :EIG00026: -0.6533658 -0.6305470 -0.6302469 -0.6257635 -0.6225112 :EIG00031: -0.6104562 -0.6082085 -0.4459418 -0.4412831 -0.4373013 :EIG00036: -0.4340648 -0.4217161 -0.4153118 -0.4125629 -0.4097416 :EIG00041: -0.4074881 -0.3816018 -0.3615251 -0.3588987 0.2399921 :EIG00046: 0.2598015 0.2706340 0.2765387 0.3164217 0.3193766 :EIG00051: 0.3226990 0.3489353 0.3502070 0.3520268 0.3616630 :EIG00056: 0.3689447 0.3767888 0.3775271 0.3836583 0.3846621 :EIG00061: 0.3889241 0.3954377 0.4067722 0.4267515 0.4323530 :EIG00066: 0.4504967 0.4592709 0.4720606 0.4786724 0.4809030 :EIG00071: 0.4987263 0.5093307 0.5146462 0.5161992 0.5195562 :EIG00076: 0.5270300 0.5411199 0.5504074 0.5529027 0.5583478 :EIG00081: 0.7175308 0.7291422 0.7313714 0.7440299 0.8048668 :EIG00086: 0.8052457 0.8212800 0.8299574 0.8373699 0.8408898 :EIG00091: 0.8510110 0.8521901 0.9003311 0.9056865 0.9073342 :EIG00096: 0.9135658 0.9151123 0.9199461 0.9216245 0.9250243 :EIG00101: 0.9290706 0.9309406 0.9320818 0.9329092 0.9339468 :EIG00106: 0.9372040 0.9385670 0.9386703 0.9392161 0.9404154 :EIG00111: 0.9432001 0.9442753 0.9452981 0.9480039 0.9484658 :EIG00116: 0.9497603 0.9512227 0.9525345 0.9545361 0.9551759 :EIG00121: 0.9559375 0.9589062 0.9594623 0.9619508 0.9708829 :EIG00126: 0.9935669 1.0076533 1.0135373 1.0157974 1.0205385 :EIG00131: 1.0483903 1.0759217 1.0828693 1.0982913 1.0992931 :EIG00136: 1.1003315 1.1063431 1.1133092 1.1189182 1.1342975 :EIG00141: 1.1368398 1.1605356 1.1941602 1.1988947 1.2129139 :EIG00146: 1.2254809 1.2281588 1.2353931 1.2438427 1.3781648 :EIG00151: 1.4536567 1.4622844 1.5235482 1.5529992 1.5908661 :EIG00156: 1.6539092 1.6832163 1.6870988 1.6934248 1.7095652 :EIG00161: 1.7200415 1.7323445 1.7490403 1.7606534 1.7720609 :EIG00166: 1.7728825 1.7886064 1.8134945 1.8145756 1.8311942 :EIG00171: 1.8374767 1.8763588 1.8908354 1.9084931 1.9131511 :EIG00176: 1.9478549 1.9625984 1.9672072 1.9978179 2.0055228 :EIG00181: 2.0505908 2.0673206 2.0755983 2.1086506 2.1123153 :EIG00186: 2.1397466 2.1451322 2.1517038 2.1594763 2.2355988 :EIG00191: 2.2454872 2.2483361 2.2675000 2.2738496 2.2900619 :EIG00196: 2.3011612 2.3061575 2.3246967 2.3273435 2.4011884 :EIG00201: 2.4088433 2.4187139 2.4372411 2.4656248 2.4812772 :EIG00206: 2.4941119 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.528750 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4070 0.0330 1.9980 1.9986 1.9984 0.5208 0.4242 0.4997 0.3740 0.5883 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9847 5.8433 -2.0880 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3467 0.1517 0.3666 2.3565 0.6606 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11503 -1.22491 0.18927 -1.30430 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3788 0.1608 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6213 4.9493 -0.4332 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4552 0.2946 0.4584 0.3631 0.4340 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92293 9.28289 1.90414 3.01879 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641992 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3160 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7085 0.0053 -1.2455 0.0014 -1.6362 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: 0.0155 0.3930 3.8933 0.4084 0.0114 0.6079 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.39968 -0.22564 -0.74731 3.14700 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636723 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9309 0.0163 0.0039 1.3064 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7255 0.0049 -1.2849 0.0013 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3878 3.8932 0.4115 0.0114 0.6103 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47589 -0.60950 -1.49417 1.01829 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.920734 :SUM : SUM OF EIGENVALUES = -85.000368097 :XSUM : SUM OF EIGENVALUES = -118.357615331 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010797651 Phidc= 30.4811716979 Eimp-TrlogGimp= -2.92236251676 Tr(Sigma*G)/2-Phidc= -19.3800919328 = 16.833640266 sum_i Sigma_oo(i)*n(i)/2= 17.4422188564 *n/2= 17.5122552645 :EORB -5.69764243744 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076076308 Ry :2S 001: 2S -43.153866733 Ry :2PP001: 2P* -36.188556970 Ry :2P 001: 2P -35.666898762 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.529890993 0.343400988 -0.403559445 0.000000000 :1S 002: 1S -2844.592607192 Ry :2S 002: 2S -451.578213926 Ry :2PP002: 2P* -425.792322486 Ry :2P 002: 2P -395.427045934 Ry :3S 002: 3S -95.583580924 Ry :3PP002: 3P* -84.717596809 Ry :3P 002: 3P -78.799117637 Ry :3DD002: 3D* -59.777298852 Ry :3D 002: 3D -58.511144128 Ry :4S 002: 4S -18.288410153 Ry :4PP002: 4P* -14.291478285 Ry :4P 002: 4P -13.033571052 Ry :4DD002: 4D* -6.484820727 Ry :4D 002: 4D -6.266650349 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.267277215 31.072108421 -16.682473451 0.000000000 :1S 003: 1S -36.456917240 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.953650807 -15.728258918 -28.179062148 -25.214357860 :1S 004: 1S -36.455200474 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846912 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.208852 0.000000 9866.115005 9983.323857 :RTO002: 2 491.746994 0.000000 537553.462621 538045.209615 :RTO003: 3 14.967568 0.000000 304.062576 319.030144 :RTO004: 4 14.962197 0.000000 304.064396 319.026593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2458149 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5287502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231668 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419922 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91523 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3102071 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5333886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421291 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000901 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001465 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001580 :DIS : CHARGE DISTANCE ( 0.0043672 for atom 1 spin 1) 0.0009840 :BIG check (qbig,qrms,qtot) 0.146D-02 0.138D-02 0.984D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50794 DISTAN 8.318E-02 % :CHARG: CLM CHARGE /ATOM 91.50198 DISTAN 2.824E-03 % Step History 1 1.1702E-01 3.1371E-01 2.1036E-01 1.0000E+00 2 1.3215E-01 5.6280E-01 6.3317E-01 1.0000E+00 3 1.7794E-01 1.1965E+00 3.2122E-01 1.0000E+00 4 1.8351E-01 2.5510E-01 1.9004E-01 1.0000E+00 5 2.0000E-01 6.3084E-01 2.4564E-01 1.0000E+00 6 2.0000E-01 5.1750E-01 1.4818E-01 1.0000E+00 7 2.0000E-01 9.9990E+00 1.8675E-01 1.0000E+00 8 1.7239E-01 9.9990E+00 1.4055E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 21 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.447754E+00 0.000000E+00 8.975386E-01 5.411019E+00 4.164915E+00 9.773973E-01 2 -7.771567E-02 1.790880E-01 2.272154E-01 2.060688E+00 4.164915E+00 -9.773973E-01 3 -7.771567E-02 -1.790880E-01 -2.164019E-01 4.348478E-01 9.095281E-01 0.000000E+00 4 8.104853E-02 0.000000E+00 -1.141610E-01 6.356944E-02 9.305771E-02 0.000000E+00 5 5.104010E-03 0.000000E+00 5.234645E-02 2.902023E-02 4.500825E-02 0.000000E+00 6 2.552579E-04 0.000000E+00 -3.303193E-02 7.613088E-04 1.208281E-03 0.000000E+00 7 1.749745E-05 0.000000E+00 -3.385827E-03 7.043916E-05 9.416600E-05 0.000000E+00 8 4.143317E-06 0.000000E+00 5.686327E-01 2.347869E-05 2.564049E-05 0.000000E+00 :INFO : / 0.136D+01 0.374D+01 :INFO : Ratio Explained 1.124E-06 Expected diagonalization 6.0860E+00 2.5000E-04 :INFO : Singular value 5.192E+00 Weight 1.000E+00 Projections 8.401E-04 6.811E-03 :INFO : Singular value 3.867E+00 Weight 1.000E+00 Projections -3.020E-03 1.186E-05 :INFO : Singular value 9.244E-01 Weight 1.000E+00 Projections 4.044E-03 2.621E-03 :INFO : Singular value 8.527E-02 Weight 1.000E+00 Projections -1.134E-03 4.543E-03 :INFO : Singular value 4.406E-02 Weight 1.000E+00 Projections -2.507E-03 5.683E-03 :INFO : Singular value 1.208E-03 Weight 9.590E-01 Projections 2.798E-03 1.242E-02 :INFO : Singular value 9.533E-05 Weight 1.270E-01 Projections 1.481E-02 -9.288E-04 :INFO : Singular value 2.532E-05 Weight 1.015E-02 Projections 7.234E-04 1.424E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 1.58 1.015E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 1.18 1.755E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.160D+00 0.200D+00 0.155D+02 0.160D+00 :DIRM : MEMORY 8/8 RESCALE 3.07 RED 0.998 PRED 0.014 NEXT 0.010 COND 6.46E-01 :INFOA : Angle MSEC to MSR1 Full 4.39 Limited by Atoms F by Step F :DIRP : |MSR1|= 8.038E-04 |PRATT|= 1.149E-02 ANGLE= 6.8 DEGREES :DIRQ : |MSR1|= 4.434E-04 |PRATT|= 1.034E-02 ANGLE= 47.3 DEGREES :DIR : |MSR1|= 9.180E-04 |PRATT|= 1.546E-02 ANGLE= 30.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.160 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3114186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5332771 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231209 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420909 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77500406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.775 -0.679 -5.735 0.000 partial forces :FOR003: 3.ATOM 23.008 -22.527 4.678 0.000 partial forces :FOR004: 4.ATOM 21.785 11.156 14.574 11.735 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.735 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.678 0.000 -22.527 partial forces :FCA004: 4.ATOM 11.156 14.574 11.735 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.735059970 0.000000000 -0.678853564 partial forces :FGL003: 3.ATOM 4.678182846 0.000000000 -22.526917737 partial forces :FGL004: 4.ATOM 11.156206934 14.573902537 11.735393952 partial forces ------- LaVO3.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24393E+00 :EFG001: EFG = 2.00134 *10**21 V / m**2 V20 TOT/SRF= -1.14093 -0.02559 V22 TOT/SRF= 0.46333 0.00618 V22M TOT/SRF= -1.25965 -0.04720 V21 TOT/SRF= -0.43059 -0.00653 V21M TOT/SRF= -0.55040 -0.00488 1.12205 -1.25965 -0.43059 2.00134 0.00000 0.00000 -1.25965 0.19538 -0.55040 0.00000 -0.23423 0.00000 -0.43059 -0.55040 -1.31743 0.00000 0.00000 -1.76711 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3767 -0.6930 1.0000 0.5223 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76593 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28820E+00 :EFG002: EFG = -11.41637 *10**21 V / m**2 V20 TOT/SRF= 2.61648 0.00735 V22 TOT/SRF= -3.41791 -0.01249 V22M TOT/SRF= 9.29739 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92854 9.29739 0.00000 -11.41637 0.00000 0.00000 9.29739 1.90728 0.00000 0.00000 8.39511 0.00000 0.00000 0.00000 3.02125 0.00000 0.00000 3.02125 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71630E+00 :EFG003: EFG = 3.94943 *10**21 V / m**2 V20 TOT/SRF= 3.42030 0.62712 V22 TOT/SRF= -0.70925 0.09522 V22M TOT/SRF= -0.30562 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68396 -0.30562 0.00000 -2.74701 0.00000 0.00000 -0.30562 -1.26546 0.00000 0.00000 -1.20242 0.00000 0.00000 0.00000 3.94943 0.00000 0.00000 3.94943 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39109 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72265E+00 :EFG004: EFG = 3.79473 *10**21 V / m**2 V20 TOT/SRF= 1.06381 0.16520 V22 TOT/SRF= 1.29615 0.27896 V22M TOT/SRF= -0.53101 0.06376 V21 TOT/SRF= -2.81507 -0.53439 V21M TOT/SRF= -0.81943 0.01563 0.68196 -0.53101 -2.81507 3.79473 0.00000 0.00000 -0.53101 -1.91034 -0.81943 0.00000 -2.84066 0.00000 -2.81507 -0.81943 1.22838 0.00000 0.00000 -0.95406 MAIN DIRECTIONS OF THE EFG -0.8941 0.6971 -0.7960 -0.0604 1.0000 1.0000 1.0000 0.6836 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49716 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.467454339 -1.016492208 -5.372131843 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.694909167 -53.592933944 21.365860035 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.572824885 26.883553438 42.749142278 36.947852484 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457204E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457204E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185761E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185761E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234891E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234891E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194081E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194081E-03 :DEN : DENSITY INTEGRAL = -30184.34468162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92794 -0.92794 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29005 -0.29005 :VZERO:v0,v0c,v0x -1.82672 -0.92794 -0.89878 v5,v5c,v5x -1.82672 -0.92794 -0.89878 :VZERY:v0,v0c,v0x -1.22082 -0.29005 -0.93077 v5,v5c,v5x -1.22082 -0.29005 -0.93077 :VZERX:v0,v0c,v0x -1.87875 -0.96735 -0.91140 v5,v5c,v5x -1.87875 -0.96735 -0.91140 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0719 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1632 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6679 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 202 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0221101 -4.0219145 -4.0217381 -4.0215564 -2.1122009 :EIG00006: -2.1112820 -2.1111846 -2.1100083 -2.1001373 -2.0998994 :EIG00011: -2.0990505 -2.0988084 -2.0961960 -2.0956396 -2.0945945 :EIG00016: -2.0942916 -1.6366261 -1.6319867 -1.6279075 -1.6246305 :EIG00021: -0.7224595 -0.6819345 -0.6775955 -0.6647884 -0.6568530 :EIG00026: -0.6533544 -0.6305359 -0.6302361 -0.6257534 -0.6225007 :EIG00031: -0.6104469 -0.6081985 -0.4459245 -0.4412657 -0.4372840 :EIG00036: -0.4340474 -0.4216984 -0.4152951 -0.4125460 -0.4097251 :EIG00041: -0.4074719 -0.3815866 -0.3615103 -0.3588840 0.2399982 :EIG00046: 0.2598058 0.2706467 0.2765403 0.3164157 0.3193713 :EIG00051: 0.3226934 0.3489464 0.3502198 0.3520388 0.3616728 :EIG00056: 0.3689539 0.3767975 0.3775352 0.3836659 0.3846708 :EIG00061: 0.3889335 0.3954489 0.4067855 0.4267595 0.4323573 :EIG00066: 0.4505078 0.4592839 0.4720740 0.4786849 0.4809162 :EIG00071: 0.4987396 0.5093437 0.5146584 0.5162088 0.5195647 :EIG00076: 0.5270413 0.5411315 0.5504175 0.5529120 0.5583567 :EIG00081: 0.7175051 0.7291138 0.7313433 0.7439987 0.8048383 :EIG00086: 0.8052153 0.8212517 0.8299253 0.8373349 0.8408552 :EIG00091: 0.8509835 0.8521591 0.9003060 0.9056489 0.9073085 :EIG00096: 0.9135726 0.9151122 0.9199535 0.9216289 0.9250319 :EIG00101: 0.9290716 0.9309399 0.9320740 0.9329143 0.9339518 :EIG00106: 0.9372089 0.9385712 0.9386730 0.9392199 0.9404216 :EIG00111: 0.9431968 0.9442779 0.9453019 0.9480080 0.9484695 :EIG00116: 0.9497662 0.9512275 0.9525394 0.9545412 0.9551802 :EIG00121: 0.9559420 0.9589104 0.9594683 0.9619560 0.9708936 :EIG00126: 0.9935792 1.0076241 1.0135545 1.0158138 1.0205556 :EIG00131: 1.0484124 1.0759127 1.0828829 1.0982933 1.0992910 :EIG00136: 1.1003277 1.1063514 1.1133173 1.1189335 1.1342874 :EIG00141: 1.1368404 1.1605462 1.1941825 1.1989175 1.2129329 :EIG00146: 1.2254995 1.2281760 1.2354109 1.2438638 1.3781819 :EIG00151: 1.4536750 1.4623066 1.5235674 1.5530174 1.5908847 :EIG00156: 1.6539157 1.6832311 1.6871175 1.6934438 1.7095789 :EIG00161: 1.7200528 1.7323650 1.7490603 1.7606671 1.7720689 :EIG00166: 1.7728954 1.7886196 1.8135124 1.8145925 1.8312073 :EIG00171: 1.8374903 1.8763742 1.8908497 1.9085070 1.9131624 :EIG00176: 1.9478731 1.9626134 1.9672245 1.9978388 2.0055428 :EIG00181: 2.0506046 2.0673344 2.0756170 2.1086630 2.1123251 :EIG00186: 2.1397677 2.1451425 2.1517167 2.1594909 2.2356190 :EIG00191: 2.2455067 2.2483563 2.2675174 2.2738683 2.2900808 :EIG00196: 2.3011803 2.3061763 2.3247173 2.3273638 2.4012062 :EIG00201: 2.4088598 2.4187314 2.4372562 2.4656460 2.4812959 :EIG00206: 2.4941290 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.528997 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4072 0.0330 1.9980 1.9986 1.9984 0.5208 0.4243 0.4998 0.3740 0.5884 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9848 5.8433 -2.0881 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3467 0.1517 0.3667 2.3568 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11513 -1.22505 0.18934 -1.30446 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724598 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3788 0.1608 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6213 4.9492 -0.4332 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4552 0.2946 0.4584 0.3630 0.4340 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92287 9.28281 1.90412 3.01875 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.642002 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6853 3.9348 0.0167 0.0040 1.3373 1.3160 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7085 0.0053 -1.2455 0.0014 -1.6362 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: 0.0155 0.3930 3.8933 0.4085 0.0114 0.6079 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40021 -0.22562 -0.74807 3.14828 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636726 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9309 0.0163 0.0039 1.3064 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7255 0.0049 -1.2849 0.0013 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3878 3.8932 0.4115 0.0114 0.6103 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47621 -0.60944 -1.49480 1.01859 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.921353 :SUM : SUM OF EIGENVALUES = -85.000416371 :XSUM : SUM OF EIGENVALUES = -118.357800147 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010797651 Phidc= 30.4811716979 Eimp-TrlogGimp= -2.92236251676 Tr(Sigma*G)/2-Phidc= -19.3800919328 = 16.833640266 sum_i Sigma_oo(i)*n(i)/2= 17.4422188564 *n/2= 17.5122552645 :EORB -5.69764243744 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076150926 Ry :2S 001: 2S -43.153946645 Ry :2PP001: 2P* -36.188636572 Ry :2P 001: 2P -35.666978377 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.498666049 0.337799302 -0.366823473 0.000000000 :1S 002: 1S -2844.592615485 Ry :2S 002: 2S -451.578222176 Ry :2PP002: 2P* -425.792330704 Ry :2P 002: 2P -395.427054159 Ry :3S 002: 3S -95.583589017 Ry :3PP002: 3P* -84.717604931 Ry :3P 002: 3P -78.799125688 Ry :3DD002: 3D* -59.777307002 Ry :3D 002: 3D -58.511152262 Ry :4S 002: 4S -18.288413698 Ry :4PP002: 4P* -14.291481490 Ry :4P 002: 4P -13.033573835 Ry :4DD002: 4D* -6.484822463 Ry :4D 002: 4D -6.266651925 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.274589897 31.080408716 -16.682472433 0.000000000 :1S 003: 1S -36.456930993 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.963572236 -15.732782347 -28.186455994 -25.219387551 :1S 004: 1S -36.455212749 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846915 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.209510 0.000000 9866.114976 9983.324486 :RTO002: 2 491.742993 0.000000 537553.463423 538045.206415 :RTO003: 3 14.967686 0.000000 304.062595 319.030281 :RTO004: 4 14.962273 0.000000 304.064414 319.026687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2454440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5289967 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230672 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420017 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367257 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91551 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3114186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5332771 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231209 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420909 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000761 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000866 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001049 :DIS : CHARGE DISTANCE ( 0.0040280 for atom 1 spin 1) 0.0008801 :BIG check (qbig,qrms,qtot) 0.134D-02 0.128D-02 0.880D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50820 DISTAN 7.595E-02 % :CHARG: CLM CHARGE /ATOM 91.50197 DISTAN 2.598E-03 % Step History 1 1.3215E-01 5.6280E-01 6.3317E-01 1.0000E+00 2 1.7794E-01 1.1965E+00 3.2122E-01 1.0000E+00 3 1.8351E-01 2.5510E-01 1.9004E-01 1.0000E+00 4 2.0000E-01 6.3084E-01 2.4564E-01 1.0000E+00 5 2.0000E-01 5.1750E-01 1.4818E-01 1.0000E+00 6 2.0000E-01 9.9990E+00 1.8675E-01 1.0000E+00 7 1.7239E-01 9.9783E-01 1.4055E-02 1.0000E+00 8 1.6009E-01 9.9783E-01 9.6586E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 22 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.805415E-01 6.992106E-01 3.970558E-01 6.564951E+00 5.235227E+00 0.000000E+00 2 4.805415E-01 -6.992106E-01 -2.224831E-01 1.134500E+00 3.393313E+00 0.000000E+00 3 1.420930E-01 0.000000E+00 -1.194297E-01 2.497524E-01 4.219109E-01 0.000000E+00 4 1.884184E-02 0.000000E+00 -3.759027E-03 2.673057E-02 4.439558E-02 0.000000E+00 5 2.991873E-03 0.000000E+00 -9.570431E-02 2.113681E-02 2.687801E-02 0.000000E+00 6 4.209348E-06 0.000000E+00 -6.187351E-02 2.066686E-03 2.488003E-03 0.000000E+00 7 6.774490E-05 0.000000E+00 6.066645E-01 2.927236E-05 3.208853E-05 0.000000E+00 8 4.014224E-04 0.000000E+00 6.250126E-01 8.328408E-04 1.238845E-03 0.000000E+00 :INFO : / 0.129D+01 0.137D+02 :INFO : Ratio Explained 1.468E-06 Expected diagonalization 3.9085E+00 2.5000E-04 :INFO : Singular value 6.980E+00 Weight 1.000E+00 Projections -1.560E-03 -5.656E-03 :INFO : Singular value 2.593E+00 Weight 1.000E+00 Projections 1.790E-03 -1.360E-03 :INFO : Singular value 4.236E-01 Weight 1.000E+00 Projections 1.025E-05 1.361E-03 :INFO : Singular value 4.437E-02 Weight 1.000E+00 Projections -2.940E-03 -3.968E-03 :INFO : Singular value 2.634E-02 Weight 9.999E-01 Projections 2.413E-03 -4.473E-03 :INFO : Singular value 2.489E-03 Weight 9.900E-01 Projections 1.305E-02 -1.380E-03 :INFO : Singular value 1.236E-03 Weight 9.607E-01 Projections 1.572E-03 1.115E-02 :INFO : Singular value 3.208E-05 Weight 1.620E-02 Projections -2.212E-03 -1.831E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 1.49 7.345E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.67 2.583E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.161D+00 0.200D+00 0.157D+02 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 3.03 RED 0.916 PRED 0.010 NEXT 0.010 COND 8.65E-01 :INFOA : Angle MSEC to MSR1 Full 50.92 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.073E-04 |PRATT|= 1.038E-02 ANGLE= 4.3 DEGREES :DIRQ : |MSR1|= 6.755E-05 |PRATT|= 9.507E-03 ANGLE= 34.8 DEGREES :DIR : |MSR1|= 1.268E-04 |PRATT|= 1.407E-02 ANGLE= 23.4 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.161 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3115844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5332539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420889 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77461038 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.779 -0.679 -5.739 0.000 partial forces :FOR003: 3.ATOM 22.995 -22.513 4.683 0.000 partial forces :FOR004: 4.ATOM 21.771 11.151 14.563 11.728 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.739 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.683 0.000 -22.513 partial forces :FCA004: 4.ATOM 11.151 14.563 11.728 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.738955316 0.000000000 -0.678692906 partial forces :FGL003: 3.ATOM 4.683387602 0.000000000 -22.512525228 partial forces :FGL004: 4.ATOM 11.150771091 14.562686284 11.728464933 partial forces ------- LaVO3.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24393E+00 :EFG001: EFG = 2.00114 *10**21 V / m**2 V20 TOT/SRF= -1.14083 -0.02559 V22 TOT/SRF= 0.46331 0.00618 V22M TOT/SRF= -1.25950 -0.04720 V21 TOT/SRF= -0.43054 -0.00653 V21M TOT/SRF= -0.55035 -0.00487 1.12197 -1.25950 -0.43054 2.00114 0.00000 0.00000 -1.25950 0.19535 -0.55035 0.00000 -0.23419 0.00000 -0.43054 -0.55035 -1.31731 0.00000 0.00000 -1.76694 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3767 -0.6930 1.0000 0.5223 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76594 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28821E+00 :EFG002: EFG = -11.41635 *10**21 V / m**2 V20 TOT/SRF= 2.61647 0.00735 V22 TOT/SRF= -3.41792 -0.01249 V22M TOT/SRF= 9.29738 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92854 9.29738 0.00000 -11.41635 0.00000 0.00000 9.29738 1.90730 0.00000 0.00000 8.39511 0.00000 0.00000 0.00000 3.02124 0.00000 0.00000 3.02124 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71631E+00 :EFG003: EFG = 3.94958 *10**21 V / m**2 V20 TOT/SRF= 3.42044 0.62713 V22 TOT/SRF= -0.70924 0.09522 V22M TOT/SRF= -0.30562 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68403 -0.30562 0.00000 -2.74708 0.00000 0.00000 -0.30562 -1.26555 0.00000 0.00000 -1.20251 0.00000 0.00000 0.00000 3.94958 0.00000 0.00000 3.94958 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39107 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72266E+00 :EFG004: EFG = 3.79487 *10**21 V / m**2 V20 TOT/SRF= 1.06385 0.16520 V22 TOT/SRF= 1.29620 0.27896 V22M TOT/SRF= -0.53100 0.06376 V21 TOT/SRF= -2.81519 -0.53440 V21M TOT/SRF= -0.81942 0.01563 0.68199 -0.53100 -2.81519 3.79487 0.00000 0.00000 -0.53100 -1.91041 -0.81942 0.00000 -2.84073 0.00000 -2.81519 -0.81942 1.22842 0.00000 0.00000 -0.95415 MAIN DIRECTIONS OF THE EFG -0.8941 0.6971 -0.7959 -0.0604 1.0000 1.0000 1.0000 0.6836 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49714 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.477520971 -1.016449588 -5.382384808 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.700591075 -53.597913877 21.368711669 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.578611327 26.885734021 42.753633503 36.950869058 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457208E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457208E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185796E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185796E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234885E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234885E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194076E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194076E-03 :DEN : DENSITY INTEGRAL = -30184.34325788 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92794 -0.92794 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29006 -0.29006 :VZERO:v0,v0c,v0x -1.82672 -0.92794 -0.89878 v5,v5c,v5x -1.82672 -0.92794 -0.89878 :VZERY:v0,v0c,v0x -1.22083 -0.29006 -0.93077 v5,v5c,v5x -1.22083 -0.29006 -0.93077 :VZERX:v0,v0c,v0x -1.87876 -0.96735 -0.91140 v5,v5c,v5x -1.87876 -0.96735 -0.91140 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0719 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1632 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6679 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 182 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0221251 -4.0219296 -4.0217532 -4.0215715 -2.1122144 :EIG00006: -2.1112955 -2.1111981 -2.1100219 -2.1001513 -2.0999135 :EIG00011: -2.0990646 -2.0988225 -2.0962104 -2.0956540 -2.0946089 :EIG00016: -2.0943061 -1.6366241 -1.6319848 -1.6279056 -1.6246286 :EIG00021: -0.7224566 -0.6819314 -0.6775923 -0.6647853 -0.6568496 :EIG00026: -0.6533511 -0.6305330 -0.6302331 -0.6257500 -0.6224977 :EIG00031: -0.6104435 -0.6081956 -0.4459219 -0.4412630 -0.4372813 :EIG00036: -0.4340448 -0.4216959 -0.4152925 -0.4125435 -0.4097225 :EIG00041: -0.4074693 -0.3815840 -0.3615078 -0.3588815 0.2399997 :EIG00046: 0.2598065 0.2706489 0.2765411 0.3164148 0.3193700 :EIG00051: 0.3226921 0.3489488 0.3502226 0.3520414 0.3616746 :EIG00056: 0.3689558 0.3767995 0.3775374 0.3836678 0.3846731 :EIG00061: 0.3889353 0.3954515 0.4067887 0.4267618 0.4323594 :EIG00066: 0.4505108 0.4592875 0.4720776 0.4786887 0.4809197 :EIG00071: 0.4987434 0.5093473 0.5146620 0.5162116 0.5195674 :EIG00076: 0.5270443 0.5411349 0.5504207 0.5529152 0.5583597 :EIG00081: 0.7174973 0.7291052 0.7313348 0.7439894 0.8048302 :EIG00086: 0.8052068 0.8212438 0.8299163 0.8373251 0.8408456 :EIG00091: 0.8509757 0.8521504 0.9002987 0.9056386 0.9073010 :EIG00096: 0.9135729 0.9151107 0.9199541 0.9216287 0.9250326 :EIG00101: 0.9290707 0.9309386 0.9320711 0.9329144 0.9339520 :EIG00106: 0.9372091 0.9385711 0.9386727 0.9392198 0.9404220 :EIG00111: 0.9431951 0.9442775 0.9453018 0.9480080 0.9484694 :EIG00116: 0.9497666 0.9512276 0.9525396 0.9545415 0.9551804 :EIG00121: 0.9559421 0.9589105 0.9594688 0.9619563 0.9708950 :EIG00126: 0.9935809 1.0076163 1.0135572 1.0158161 1.0205580 :EIG00131: 1.0484159 1.0759092 1.0828847 1.0982923 1.0992894 :EIG00136: 1.1003257 1.1063522 1.1133177 1.1189359 1.1342842 :EIG00141: 1.1368391 1.1605472 1.1941858 1.1989209 1.2129361 :EIG00146: 1.2255026 1.2281787 1.2354138 1.2438672 1.3781847 :EIG00151: 1.4536781 1.4623100 1.5235705 1.5530202 1.5908876 :EIG00156: 1.6539156 1.6832331 1.6871205 1.6934471 1.7095807 :EIG00161: 1.7200541 1.7323682 1.7490633 1.7606688 1.7720702 :EIG00166: 1.7728973 1.7886209 1.8135149 1.8145951 1.8312085 :EIG00171: 1.8374919 1.8763764 1.8908519 1.9085089 1.9131633 :EIG00176: 1.9478754 1.9626149 1.9672265 1.9978417 2.0055453 :EIG00181: 2.0506058 2.0673358 2.0756195 2.1086640 2.1123252 :EIG00186: 2.1397705 2.1451428 2.1517177 2.1594923 2.2356215 :EIG00191: 2.2455092 2.2483586 2.2675197 2.2738708 2.2900832 :EIG00196: 2.3011829 2.3061788 2.3247202 2.3273668 2.4012085 :EIG00201: 2.4088619 2.4187338 2.4372580 2.4656492 2.4812984 :EIG00206: 2.4941313 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529067 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4073 0.0330 1.9980 1.9986 1.9984 0.5208 0.4243 0.4998 0.3740 0.5884 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9848 5.8433 -2.0881 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3466 0.1517 0.3668 2.3568 0.6606 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11517 -1.22512 0.18934 -1.30450 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724740 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3788 0.1608 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6213 4.9493 -0.4332 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4552 0.2946 0.4584 0.3630 0.4340 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92280 9.28273 1.90406 3.01873 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641978 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3160 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7085 0.0053 -1.2455 0.0014 -1.6362 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: 0.0155 0.3931 3.8932 0.4085 0.0114 0.6079 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40034 -0.22561 -0.74823 3.14857 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636707 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9309 0.0163 0.0039 1.3064 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7255 0.0049 -1.2849 0.0013 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3877 3.8932 0.4115 0.0114 0.6103 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47629 -0.60943 -1.49495 1.01866 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.921531 :SUM : SUM OF EIGENVALUES = -85.000479807 :XSUM : SUM OF EIGENVALUES = -118.357921169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010797651 Phidc= 30.4811716979 Eimp-TrlogGimp= -2.92236251676 Tr(Sigma*G)/2-Phidc= -19.3800919328 = 16.833640266 sum_i Sigma_oo(i)*n(i)/2= 17.4422188564 *n/2= 17.5122552645 :EORB -5.69764243744 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076170171 Ry :2S 001: 2S -43.153967504 Ry :2PP001: 2P* -36.188657326 Ry :2P 001: 2P -35.666999136 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.492512802 0.337659218 -0.358545830 0.000000000 :1S 002: 1S -2844.592619829 Ry :2S 002: 2S -451.578226212 Ry :2PP002: 2P* -425.792334807 Ry :2P 002: 2P -395.427058239 Ry :3S 002: 3S -95.583592323 Ry :3PP002: 3P* -84.717608277 Ry :3P 002: 3P -78.799128985 Ry :3DD002: 3D* -59.777310418 Ry :3D 002: 3D -58.511155662 Ry :4S 002: 4S -18.288415299 Ry :4PP002: 4P* -14.291483002 Ry :4P 002: 4P -13.033575228 Ry :4DD002: 4D* -6.484823600 Ry :4D 002: 4D -6.266653021 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.277309725 31.083440698 -16.682574615 0.000000000 :1S 003: 1S -36.456926435 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.966838548 -15.734024816 -28.188943021 -25.221138259 :1S 004: 1S -36.455209793 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846915 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.209841 0.000000 9866.114965 9983.324806 :RTO002: 2 491.756361 0.000000 537553.463760 538045.220121 :RTO003: 3 14.967529 0.000000 304.062594 319.030123 :RTO004: 4 14.962152 0.000000 304.064414 319.026565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2454344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5290672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419782 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367072 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91611 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3115844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5332539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420889 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001332 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001238 :DIS : CHARGE DISTANCE ( 0.0039370 for atom 1 spin 1) 0.0008859 :BIG check (qbig,qrms,qtot) 0.131D-02 0.125D-02 0.886D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50824 DISTAN 7.293E-02 % :CHARG: CLM CHARGE /ATOM 91.50197 DISTAN 2.544E-03 % Step History 1 1.7794E-01 1.1965E+00 3.2122E-01 1.0000E+00 2 1.8351E-01 2.5510E-01 1.9004E-01 1.0000E+00 3 2.0000E-01 6.3084E-01 2.4564E-01 1.0000E+00 4 2.0000E-01 5.1750E-01 1.4818E-01 1.0000E+00 5 2.0000E-01 9.9990E+00 1.8675E-01 1.0000E+00 6 1.7239E-01 9.9783E-01 1.4055E-02 1.0000E+00 7 1.6009E-01 9.1614E-01 9.6586E-03 1.0000E+00 8 1.6066E-01 9.1614E-01 9.5720E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 23 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.015905E-01 6.190804E-01 -2.326680E-01 6.932136E+00 6.689279E+00 0.000000E+00 2 3.015905E-01 -6.190804E-01 -1.230559E-01 6.924303E-01 1.467840E+00 0.000000E+00 3 1.136501E-01 0.000000E+00 -1.365616E-02 2.260415E-01 3.778915E-01 0.000000E+00 4 1.849734E-03 3.556059E-03 -1.100540E-01 1.297359E-01 1.603170E-01 0.000000E+00 5 1.849734E-03 -3.556059E-03 -7.412081E-02 1.434518E-02 2.072831E-02 0.000000E+00 6 3.723625E-03 0.000000E+00 5.195931E-01 4.487449E-03 7.389697E-03 0.000000E+00 7 -4.436270E-05 0.000000E+00 5.482835E-01 6.145361E-04 7.014973E-04 0.000000E+00 8 1.496738E-04 0.000000E+00 2.100378E-01 2.086475E-04 2.131682E-04 0.000000E+00 :INFO : / 0.176D+01 0.230D+02 :INFO : Ratio Explained 4.113E-06 Expected diagonalization 2.8542E+00 5.4158E-04 :INFO : Singular value 7.474E+00 Weight 1.000E+00 Projections 5.167E-04 -5.291E-03 :INFO : Singular value 1.331E+00 Weight 1.000E+00 Projections -1.098E-03 6.800E-04 :INFO : Singular value 3.797E-01 Weight 1.000E+00 Projections 5.264E-05 1.826E-03 :INFO : Singular value 1.612E-01 Weight 1.000E+00 Projections 4.117E-03 -3.926E-03 :INFO : Singular value 2.061E-02 Weight 9.993E-01 Projections 7.907E-03 -5.597E-03 :INFO : Singular value 7.305E-03 Weight 9.945E-01 Projections 1.570E-03 3.767E-03 :INFO : Singular value 6.986E-04 Weight 6.246E-01 Projections -4.344E-03 2.381E-03 :INFO : Singular value 2.127E-04 Weight 1.337E-01 Projections 4.743E-04 2.028E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 3.42 9.163E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 3.23 1.571E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.163D+00 0.200D+00 0.794D+01 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 3.19 RED 0.969 PRED 0.010 NEXT 0.019 COND 8.70E-01 :INFOA : Angle MSEC to MSR1 Full 108.76 Limited by Atoms F by Step F :DIRP : |MSR1|= 7.199E-04 |PRATT|= 1.049E-02 ANGLE= 5.1 DEGREES :DIRQ : |MSR1|= 4.006E-04 |PRATT|= 9.311E-03 ANGLE= 38.9 DEGREES :DIR : |MSR1|= 8.239E-04 |PRATT|= 1.403E-02 ANGLE= 25.6 DEGREES :MIX : MSR1 REGULARIZATION: 5.42E-04 GREED: 0.163 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3125692 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5331260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230799 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420611 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77448438 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.781 -0.679 -5.741 0.000 partial forces :FOR003: 3.ATOM 22.997 -22.514 4.686 0.000 partial forces :FOR004: 4.ATOM 21.773 11.152 14.565 11.730 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.741 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.686 0.000 -22.514 partial forces :FCA004: 4.ATOM 11.152 14.565 11.730 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.740930638 0.000000000 -0.678790370 partial forces :FGL003: 3.ATOM 4.686137054 0.000000000 -22.514473179 partial forces :FGL004: 4.ATOM 11.151709205 14.564690482 11.729730799 partial forces ------- LaVO3.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24391E+00 :EFG001: EFG = 2.00044 *10**21 V / m**2 V20 TOT/SRF= -1.14049 -0.02558 V22 TOT/SRF= 0.46319 0.00618 V22M TOT/SRF= -1.25901 -0.04719 V21 TOT/SRF= -0.43037 -0.00653 V21M TOT/SRF= -0.55023 -0.00487 1.12165 -1.25901 -0.43037 2.00044 0.00000 0.00000 -1.25901 0.19527 -0.55023 0.00000 -0.23404 0.00000 -0.43037 -0.55023 -1.31692 0.00000 0.00000 -1.76640 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3767 -0.6929 1.0000 0.5222 -0.0148 -0.7789 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76601 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28824E+00 :EFG002: EFG = -11.41637 *10**21 V / m**2 V20 TOT/SRF= 2.61646 0.00735 V22 TOT/SRF= -3.41793 -0.01249 V22M TOT/SRF= 9.29741 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92854 9.29741 0.00000 -11.41637 0.00000 0.00000 9.29741 1.90732 0.00000 0.00000 8.39515 0.00000 0.00000 0.00000 3.02122 0.00000 0.00000 3.02122 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71633E+00 :EFG003: EFG = 3.95065 *10**21 V / m**2 V20 TOT/SRF= 3.42136 0.62720 V22 TOT/SRF= -0.70912 0.09522 V22M TOT/SRF= -0.30563 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68444 -0.30563 0.00000 -2.74750 0.00000 0.00000 -0.30563 -1.26620 0.00000 0.00000 -1.20315 0.00000 0.00000 0.00000 3.95065 0.00000 0.00000 3.95065 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39091 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72268E+00 :EFG004: EFG = 3.79591 *10**21 V / m**2 V20 TOT/SRF= 1.06409 0.16522 V22 TOT/SRF= 1.29657 0.27899 V22M TOT/SRF= -0.53093 0.06376 V21 TOT/SRF= -2.81597 -0.53446 V21M TOT/SRF= -0.81937 0.01564 0.68222 -0.53093 -2.81597 3.79591 0.00000 0.00000 -0.53093 -1.91092 -0.81937 0.00000 -2.84116 0.00000 -2.81597 -0.81937 1.22870 0.00000 0.00000 -0.95475 MAIN DIRECTIONS OF THE EFG -0.8941 0.6971 -0.7959 -0.0604 1.0000 1.0000 1.0000 0.6836 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49696 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.543186387 -1.012028059 -5.450019682 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.732960478 -53.634944337 21.363227086 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.619718982 26.905344648 42.787024274 36.967582940 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457218E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457218E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185908E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185908E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234731E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234731E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193943E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193943E-03 :DEN : DENSITY INTEGRAL = -30184.34474196 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92798 -0.92798 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29009 -0.29009 :VZERO:v0,v0c,v0x -1.82677 -0.92798 -0.89879 v5,v5c,v5x -1.82677 -0.92798 -0.89879 :VZERY:v0,v0c,v0x -1.22087 -0.29009 -0.93079 v5,v5c,v5x -1.22087 -0.29009 -0.93079 :VZERX:v0,v0c,v0x -1.87880 -0.96739 -0.91141 v5,v5c,v5x -1.87880 -0.96739 -0.91141 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0719 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1633 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 181 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6679 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3551 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0222087 -4.0220132 -4.0218368 -4.0216551 -2.1122903 :EIG00006: -2.1113716 -2.1112741 -2.1100981 -2.1002300 -2.0999922 :EIG00011: -2.0991435 -2.0989014 -2.0962902 -2.0957339 -2.0946890 :EIG00016: -2.0943862 -1.6365908 -1.6319515 -1.6278722 -1.6245951 :EIG00021: -0.7224440 -0.6819208 -0.6775809 -0.6647726 -0.6568375 :EIG00026: -0.6533389 -0.6305236 -0.6302241 -0.6257401 -0.6224894 :EIG00031: -0.6104355 -0.6081892 -0.4458926 -0.4412324 -0.4372501 :EIG00036: -0.4340133 -0.4216630 -0.4152620 -0.4125131 -0.4096921 :EIG00041: -0.4074403 -0.3815576 -0.3614814 -0.3588550 0.2399999 :EIG00046: 0.2598038 0.2706571 0.2765372 0.3164008 0.3193554 :EIG00051: 0.3226770 0.3489560 0.3502329 0.3520494 0.3616806 :EIG00056: 0.3689625 0.3768056 0.3775423 0.3836712 0.3846784 :EIG00061: 0.3889406 0.3954600 0.4067999 0.4267678 0.4323607 :EIG00066: 0.4505203 0.4593001 0.4720900 0.4787021 0.4809317 :EIG00071: 0.4987565 0.5093596 0.5146738 0.5162185 0.5195729 :EIG00076: 0.5270536 0.5411455 0.5504295 0.5529230 0.5583667 :EIG00081: 0.7174534 0.7290570 0.7312868 0.7439373 0.8047843 :EIG00086: 0.8051585 0.8211988 0.8298651 0.8372705 0.8407916 :EIG00091: 0.8509338 0.8521018 0.9002620 0.9055806 0.9072641 :EIG00096: 0.9135904 0.9151196 0.9199876 0.9216567 0.9250646 :EIG00101: 0.9290909 0.9309558 0.9320731 0.9329454 0.9339847 :EIG00106: 0.9372411 0.9385988 0.9387004 0.9392497 0.9404553 :EIG00111: 0.9432106 0.9443066 0.9453324 0.9480392 0.9484991 :EIG00116: 0.9497996 0.9512577 0.9525732 0.9545736 0.9552126 :EIG00121: 0.9559741 0.9589402 0.9595019 0.9619892 0.9709258 :EIG00126: 0.9936076 1.0075728 1.0135815 1.0158421 1.0205797 :EIG00131: 1.0484456 1.0758940 1.0828986 1.0982914 1.0992843 :EIG00136: 1.1003183 1.1063619 1.1133268 1.1189554 1.1342678 :EIG00141: 1.1368377 1.1605606 1.1942169 1.1989529 1.2129618 :EIG00146: 1.2255281 1.2282026 1.2354386 1.2438973 1.3782018 :EIG00151: 1.4536973 1.4623325 1.5235909 1.5530384 1.5909063 :EIG00156: 1.6539135 1.6832458 1.6871398 1.6934676 1.7095901 :EIG00161: 1.7200609 1.7323894 1.7490839 1.7606771 1.7720730 :EIG00166: 1.7729082 1.7886290 1.8135318 1.8146107 1.8312168 :EIG00171: 1.8375034 1.8763902 1.8908658 1.9085227 1.9131696 :EIG00176: 1.9478922 1.9626249 1.9672392 1.9978592 2.0055611 :EIG00181: 2.0506150 2.0673453 2.0756371 2.1086715 2.1123279 :EIG00186: 2.1397937 2.1451476 2.1517264 2.1595037 2.2356412 :EIG00191: 2.2455290 2.2483760 2.2675348 2.2738890 2.2901009 :EIG00196: 2.3011994 2.3061957 2.3247380 2.3273868 2.4012230 :EIG00201: 2.4088752 2.4187486 2.4372694 2.4656710 2.4813120 :EIG00206: 2.4941459 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4077 0.0330 1.9980 1.9986 1.9984 0.5209 0.4243 0.4999 0.3741 0.5885 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9849 5.8433 -2.0882 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3466 0.1517 0.3668 2.3572 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11533 -1.22540 0.18938 -1.30471 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1608 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6212 4.9492 -0.4332 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4552 0.2946 0.4584 0.3630 0.4339 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92274 9.28268 1.90398 3.01876 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641972 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3160 1.2815 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7085 0.0053 -1.2455 0.0014 -1.6362 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: 0.0155 0.3931 3.8932 0.4085 0.0114 0.6079 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40116 -0.22556 -0.74932 3.15048 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636715 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9309 0.0163 0.0039 1.3064 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7254 0.0049 -1.2849 0.0013 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3877 3.8932 0.4115 0.0114 0.6103 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47679 -0.60934 -1.49590 1.01911 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.922536 :SUM : SUM OF EIGENVALUES = -85.000985001 :XSUM : SUM OF EIGENVALUES = -118.359281603 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010797651 Phidc= 30.4811716979 Eimp-TrlogGimp= -2.92236251676 Tr(Sigma*G)/2-Phidc= -19.3800919328 = 16.833640266 sum_i Sigma_oo(i)*n(i)/2= 17.4422188564 *n/2= 17.5122552645 :EORB -5.69764243744 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076273590 Ry :2S 001: 2S -43.154079484 Ry :2PP001: 2P* -36.188768709 Ry :2P 001: 2P -35.667110550 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.449484687 0.334144686 -0.300639007 0.000000000 :1S 002: 1S -2844.592574480 Ry :2S 002: 2S -451.578182857 Ry :2PP002: 2P* -425.792291052 Ry :2P 002: 2P -395.427014628 Ry :3S 002: 3S -95.583552424 Ry :3PP002: 3P* -84.717568205 Ry :3P 002: 3P -78.799089092 Ry :3DD002: 3D* -59.777270055 Ry :3D 002: 3D -58.511115362 Ry :4S 002: 4S -18.288379211 Ry :4PP002: 4P* -14.291447041 Ry :4P 002: 4P -13.033539457 Ry :4DD002: 4D* -6.484788173 Ry :4D 002: 4D -6.266617652 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.291826339 31.101117233 -16.680333127 0.000000000 :1S 003: 1S -36.456928012 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.985963918 -15.742731615 -28.204005952 -25.229936343 :1S 004: 1S -36.455216168 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846915 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.210398 0.000000 9866.114902 9983.325300 :RTO002: 2 491.749475 0.000000 537553.462794 538045.212269 :RTO003: 3 14.967584 0.000000 304.062601 319.030185 :RTO004: 4 14.962304 0.000000 304.064423 319.026727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2451864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5294410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230859 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419718 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91690 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3125692 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5331260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230799 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420611 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034565 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000844 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000911 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000836 :DIS : CHARGE DISTANCE ( 0.0034565 for atom 1 spin 1) 0.0007598 :BIG check (qbig,qrms,qtot) 0.115D-02 0.109D-02 0.760D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50846 DISTAN 6.459E-02 % :CHARG: CLM CHARGE /ATOM 91.50197 DISTAN 2.243E-03 % Step History 1 1.8351E-01 2.5510E-01 1.9004E-01 1.0000E+00 2 2.0000E-01 6.3084E-01 2.4564E-01 1.0000E+00 3 2.0000E-01 5.1750E-01 1.4818E-01 1.0000E+00 4 2.0000E-01 9.9990E+00 1.8675E-01 1.0000E+00 5 1.7239E-01 9.9783E-01 1.4055E-02 1.0000E+00 6 1.6009E-01 9.1614E-01 9.6586E-03 1.0000E+00 7 1.6066E-01 9.6855E-01 9.5720E-03 1.0000E+00 8 1.6313E-01 9.6855E-01 1.8892E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 24 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 6.826093E-01 6.486857E-01 -5.918596E-02 7.405163E+00 8.079810E+00 0.000000E+00 2 6.826093E-01 -6.486857E-01 -8.182238E-02 5.466589E-01 1.241898E+00 0.000000E+00 3 1.030252E-02 0.000000E+00 -1.952201E-01 2.881328E-02 3.288487E-02 0.000000E+00 4 1.714283E-03 0.000000E+00 -1.498635E-01 9.961228E-03 1.009223E-02 1.439505E-03 5 6.394916E-04 0.000000E+00 4.937447E-01 7.331071E-03 1.009223E-02 -1.439505E-03 6 -3.748859E-04 0.000000E+00 5.059403E-01 1.543219E-03 1.696369E-03 0.000000E+00 7 2.253158E-04 0.000000E+00 4.166544E-01 4.906447E-04 1.203642E-03 0.000000E+00 8 2.209265E-06 0.000000E+00 4.474800E-01 3.816515E-05 4.943418E-05 0.000000E+00 :INFO : / 0.167D+01 0.108D+02 :INFO : Ratio Explained 8.951E-07 Expected diagonalization 1.0248E-04 2.5000E-04 :INFO : Singular value 8.869E+00 Weight 1.000E+00 Projections 1.253E-04 -4.645E-03 :INFO : Singular value 1.156E+00 Weight 1.000E+00 Projections -2.591E-03 -1.222E-03 :INFO : Singular value 4.173E-02 Weight 1.000E+00 Projections 5.099E-03 -2.612E-03 :INFO : Singular value 1.072E-02 Weight 9.995E-01 Projections 1.083E-02 4.261E-03 :INFO : Singular value 7.900E-03 Weight 9.990E-01 Projections -4.511E-03 -2.453E-03 :INFO : Singular value 1.875E-03 Weight 9.825E-01 Projections -1.741E-03 1.226E-02 :INFO : Singular value 1.039E-03 Weight 9.452E-01 Projections 5.400E-03 8.977E-04 :INFO : Singular value 4.906E-05 Weight 3.708E-02 Projections 1.664E-03 -7.396E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 10.70 2.167E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 174.12 1.324E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.96 :INFO : Bounds 0.175D+00 0.200D+00 0.104D+02 0.175D+00 :DIRM : MEMORY 8/8 RESCALE 3.29 RED 0.884 PRED 0.019 NEXT 0.014 COND 1.09E+00 :INFOA : Angle MSEC to MSR1 Full 1.05 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.457E-03 |PRATT|= 9.585E-03 ANGLE= 174.5 DEGREES :DIRQ : |MSR1|= 1.329E-03 |PRATT|= 8.209E-03 ANGLE= 138.9 DEGREES :DIR : |MSR1|= 2.794E-03 |PRATT|= 1.262E-02 ANGLE= 153.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.175 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3092213 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5335199 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232260 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421609 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77377222 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.790 -0.678 -5.751 0.000 partial forces :FOR003: 3.ATOM 23.015 -22.534 4.683 0.000 partial forces :FOR004: 4.ATOM 21.795 11.163 14.583 11.738 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.751 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.683 0.000 -22.534 partial forces :FCA004: 4.ATOM 11.163 14.583 11.738 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.750658689 0.000000000 -0.677883373 partial forces :FGL003: 3.ATOM 4.682893959 0.000000000 -22.533827104 partial forces :FGL004: 4.ATOM 11.162613033 14.583018322 11.737646597 partial forces ------- LaVO3.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24395E+00 :EFG001: EFG = 2.00162 *10**21 V / m**2 V20 TOT/SRF= -1.14105 -0.02559 V22 TOT/SRF= 0.46340 0.00618 V22M TOT/SRF= -1.25984 -0.04721 V21 TOT/SRF= -0.43069 -0.00653 V21M TOT/SRF= -0.55042 -0.00487 1.12219 -1.25984 -0.43069 2.00162 0.00000 0.00000 -1.25984 0.19539 -0.55042 0.00000 -0.23430 0.00000 -0.43069 -0.55042 -1.31757 0.00000 0.00000 -1.76732 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3768 -0.6930 1.0000 0.5223 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76589 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28813E+00 :EFG002: EFG = -11.41620 *10**21 V / m**2 V20 TOT/SRF= 2.61640 0.00735 V22 TOT/SRF= -3.41799 -0.01249 V22M TOT/SRF= 9.29724 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92857 9.29724 0.00000 -11.41620 0.00000 0.00000 9.29724 1.90742 0.00000 0.00000 8.39505 0.00000 0.00000 0.00000 3.02115 0.00000 0.00000 3.02115 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47073 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71626E+00 :EFG003: EFG = 3.94660 *10**21 V / m**2 V20 TOT/SRF= 3.41786 0.62700 V22 TOT/SRF= -0.70952 0.09521 V22M TOT/SRF= -0.30563 -0.07250 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68282 -0.30563 0.00000 -2.74585 0.00000 0.00000 -0.30563 -1.26379 0.00000 0.00000 -1.20076 0.00000 0.00000 0.00000 3.94660 0.00000 0.00000 3.94660 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2062 0.0000 0.2062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39150 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72260E+00 :EFG004: EFG = 3.79193 *10**21 V / m**2 V20 TOT/SRF= 1.06319 0.16517 V22 TOT/SRF= 1.29511 0.27890 V22M TOT/SRF= -0.53117 0.06375 V21 TOT/SRF= -2.81295 -0.53429 V21M TOT/SRF= -0.81959 0.01563 0.68128 -0.53117 -2.81295 3.79193 0.00000 0.00000 -0.53117 -1.90895 -0.81959 0.00000 -0.95245 0.00000 -2.81295 -0.81959 1.22767 0.00000 0.00000 -2.83948 MAIN DIRECTIONS OF THE EFG -0.8940 -0.7960 0.6970 -0.0605 1.0000 1.0000 1.0000 -0.6512 0.6836 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49765 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.410434474 -1.035520079 -5.310414236 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.687898208 -53.583083550 21.371634400 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.558282906 26.874448480 42.737903612 36.942852811 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457214E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457214E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185426E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185426E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5235189E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5235189E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194321E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194321E-03 :DEN : DENSITY INTEGRAL = -30184.34855276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92787 -0.92787 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29000 -0.29000 :VZERO:v0,v0c,v0x -1.82662 -0.92787 -0.89875 v5,v5c,v5x -1.82662 -0.92787 -0.89875 :VZERY:v0,v0c,v0x -1.22074 -0.29000 -0.93074 v5,v5c,v5x -1.22074 -0.29000 -0.93074 :VZERX:v0,v0c,v0x -1.87864 -0.96726 -0.91138 v5,v5c,v5x -1.87864 -0.96726 -0.91138 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0717 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1630 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6680 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 200 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0219672 -4.0217717 -4.0215952 -4.0214135 -2.1120693 :EIG00006: -2.1111502 -2.1110527 -2.1098762 -2.1000041 -2.0997662 :EIG00011: -2.0989171 -2.0986748 -2.0960625 -2.0955058 -2.0944605 :EIG00016: -2.0941576 -1.6366727 -1.6320332 -1.6279541 -1.6246771 :EIG00021: -0.7224859 -0.6819550 -0.6776166 -0.6648121 -0.6568731 :EIG00026: -0.6533753 -0.6305565 -0.6302558 -0.6257700 -0.6225195 :EIG00031: -0.6104609 -0.6082156 -0.4459711 -0.4413131 -0.4373320 :EIG00036: -0.4340957 -0.4217487 -0.4153414 -0.4125930 -0.4097710 :EIG00041: -0.4075160 -0.3816277 -0.3615509 -0.3589249 0.2399934 :EIG00046: 0.2598045 0.2706252 0.2765466 0.3164388 0.3193913 :EIG00051: 0.3227143 0.3489280 0.3501975 0.3520185 0.3616570 :EIG00056: 0.3689395 0.3767849 0.3775243 0.3836561 0.3846580 :EIG00061: 0.3889188 0.3954303 0.4067615 0.4267496 0.4323564 :EIG00066: 0.4504896 0.4592605 0.4720500 0.4786627 0.4808921 :EIG00071: 0.4987155 0.5093199 0.5146366 0.5161920 0.5195503 :EIG00076: 0.5270202 0.5411098 0.5503997 0.5528965 0.5583420 :EIG00081: 0.7175773 0.7291916 0.7314206 0.7440831 0.8049145 :EIG00086: 0.8052960 0.8213284 0.8300097 0.8374262 0.8409452 :EIG00091: 0.8510561 0.8522402 0.9003690 0.9057455 0.9073721 :EIG00096: 0.9135495 0.9151046 0.9199136 0.9215974 0.9249933 :EIG00101: 0.9290509 0.9309242 0.9320819 0.9328792 0.9339150 :EIG00106: 0.9371729 0.9385402 0.9386438 0.9391872 0.9403830 :EIG00111: 0.9431863 0.9442471 0.9452685 0.9479736 0.9484371 :EIG00116: 0.9497283 0.9511937 0.9525021 0.9545049 0.9551449 :EIG00121: 0.9559065 0.9588776 0.9594301 0.9619188 0.9708527 :EIG00126: 0.9935414 1.0076994 1.0135142 1.0157719 1.0205173 :EIG00131: 1.0483613 1.0759385 1.0828561 1.0982913 1.0992994 :EIG00136: 1.1003411 1.1063342 1.1133014 1.1188993 1.1343159 :EIG00141: 1.1368420 1.1605232 1.1941297 1.1988633 1.2128884 :EIG00146: 1.2254557 1.2281352 1.2353686 1.2438131 1.3781483 :EIG00151: 1.4536383 1.4622626 1.5235284 1.5529818 1.5908481 :EIG00156: 1.6539122 1.6832042 1.6870794 1.6934053 1.7095573 :EIG00161: 1.7200359 1.7323240 1.7490202 1.7606460 1.7720596 :EIG00166: 1.7728727 1.7885994 1.8134783 1.8145610 1.8311868 :EIG00171: 1.8374658 1.8763463 1.8908229 1.9084807 1.9131461 :EIG00176: 1.9478387 1.9625892 1.9671952 1.9978004 2.0055075 :EIG00181: 2.0505821 2.0673121 2.0755816 2.1086441 2.1123134 :EIG00186: 2.1397238 2.1451284 2.1516962 2.1594657 2.2355797 :EIG00191: 2.2454683 2.2483196 2.2674858 2.2738324 2.2900446 :EIG00196: 2.3011453 2.3061414 2.3246795 2.3273239 2.4011748 :EIG00201: 2.4088307 2.4187000 2.4372304 2.4656034 2.4812641 :EIG00206: 2.4940976 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.528370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4066 0.0330 1.9980 1.9986 1.9984 0.5207 0.4241 0.4996 0.3739 0.5882 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9847 5.8433 -2.0880 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3467 0.1517 0.3666 2.3562 0.6606 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11502 -1.22479 0.18915 -1.30416 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3788 0.1608 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6213 4.9492 -0.4332 0.0157 -0.6023 0.0053 -0.5962 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: 0.0473 0.4552 0.2946 0.4584 0.3631 0.4339 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92309 9.28306 1.90421 3.01888 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641963 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3160 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7086 0.0053 -1.2455 0.0014 -1.6361 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: 0.0155 0.3930 3.8933 0.4084 0.0114 0.6080 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.39885 -0.22569 -0.74618 3.14503 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636721 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9309 0.0163 0.0039 1.3064 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6203 0.0377 -0.7255 0.0049 -1.2850 0.0013 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3878 3.8932 0.4115 0.0114 0.6104 0.0026 0.5977 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47541 -0.60960 -1.49323 1.01783 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.919693 :SUM : SUM OF EIGENVALUES = -84.999657613 :XSUM : SUM OF EIGENVALUES = -118.355909430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010797651 Phidc= 30.4811716979 Eimp-TrlogGimp= -2.92236251676 Tr(Sigma*G)/2-Phidc= -19.3800919328 = 16.833640266 sum_i Sigma_oo(i)*n(i)/2= 17.4422188564 *n/2= 17.5122552645 :EORB -5.69764243744 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.075967553 Ry :2S 001: 2S -43.153750709 Ry :2PP001: 2P* -36.188441386 Ry :2P 001: 2P -35.666783159 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.549768580 0.353584412 -0.420979282 0.000000000 :1S 002: 1S -2844.592656890 Ry :2S 002: 2S -451.578260393 Ry :2PP002: 2P* -425.792369615 Ry :2P 002: 2P -395.427092825 Ry :3S 002: 3S -95.583621675 Ry :3PP002: 3P* -84.717637846 Ry :3P 002: 3P -78.799158381 Ry :3DD002: 3D* -59.777340373 Ry :3D 002: 3D -58.511185546 Ry :4S 002: 4S -18.288445244 Ry :4PP002: 4P* -14.291513256 Ry :4P 002: 4P -13.033605810 Ry :4DD002: 4D* -6.484855142 Ry :4D 002: 4D -6.266684734 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.257117827 31.057408796 -16.688370691 0.000000000 :1S 003: 1S -36.456902519 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.937809666 -15.719978845 -28.166498742 -25.207833585 :1S 004: 1S -36.455193717 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846912 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.208373 0.000000 9866.115046 9983.323419 :RTO002: 2 491.752967 0.000000 537553.464042 538045.217009 :RTO003: 3 14.967256 0.000000 304.062560 319.029816 :RTO004: 4 14.962076 0.000000 304.064385 319.026461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2460865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5283697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231606 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419632 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91383 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3092213 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5335199 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232260 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421609 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048612 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000998 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002207 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001934 :DIS : CHARGE DISTANCE ( 0.0048612 for atom 1 spin 1) 0.0011137 :BIG check (qbig,qrms,qtot) 0.162D-02 0.154D-02 0.111D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50772 DISTAN 9.371E-02 % :CHARG: CLM CHARGE /ATOM 91.50198 DISTAN 3.136E-03 % Step History 1 2.0000E-01 6.3084E-01 2.4564E-01 1.0000E+00 2 2.0000E-01 5.1750E-01 1.4818E-01 1.0000E+00 3 2.0000E-01 9.9990E+00 1.8675E-01 1.0000E+00 4 1.7239E-01 9.9783E-01 1.4055E-02 1.0000E+00 5 1.6009E-01 9.1614E-01 9.6586E-03 1.0000E+00 6 1.6066E-01 9.6855E-01 9.5720E-03 1.0000E+00 7 1.6313E-01 8.8397E-01 1.8892E-02 1.0000E+00 8 1.7502E-01 8.8397E-01 1.4431E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 25 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.410789E+00 0.000000E+00 9.316459E-02 7.951192E+00 1.036035E+01 0.000000E+00 2 2.173571E-02 0.000000E+00 1.575120E-02 2.772723E-02 5.023309E-02 0.000000E+00 3 4.127578E-03 0.000000E+00 4.160385E-02 9.151179E-03 1.451765E-02 0.000000E+00 4 1.237226E-03 0.000000E+00 4.372414E-01 8.442862E-03 8.751027E-03 0.000000E+00 5 -3.855835E-04 0.000000E+00 4.029681E-01 1.496107E-05 2.514582E-03 0.000000E+00 6 2.627505E-04 0.000000E+00 5.027341E-01 2.891197E-04 1.009078E-03 0.000000E+00 7 1.782790E-05 0.000000E+00 4.749825E-01 1.736844E-03 1.044949E-05 0.000000E+00 8 -3.600208E-07 0.000000E+00 4.693380E-01 1.446299E-03 3.958591E-04 0.000000E+00 :INFO : / 0.249D+01 0.330D+01 :INFO : Ratio Explained 2.989E-06 Expected diagonalization 1.2136E-05 2.5000E-04 :INFO : Singular value 1.048E+01 Weight 1.000E+00 Projections -2.117E-03 -6.349E-03 :INFO : Singular value 5.105E-02 Weight 1.000E+00 Projections 6.496E-03 -4.973E-04 :INFO : Singular value 1.751E-02 Weight 9.998E-01 Projections 1.491E-02 -9.727E-03 :INFO : Singular value 7.512E-03 Weight 9.989E-01 Projections -2.714E-03 1.943E-03 :INFO : Singular value 2.501E-03 Weight 9.901E-01 Projections -2.112E-03 -2.826E-03 :INFO : Singular value 9.912E-04 Weight 9.402E-01 Projections 6.371E-03 7.393E-03 :INFO : Singular value 3.872E-04 Weight 7.058E-01 Projections 1.048E-03 -1.166E-02 :INFO : Singular value 1.027E-05 Weight 1.686E-03 Projections -3.906E-03 -6.041E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 175.71 5.391E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 178.31 1.852E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.148D+00 0.200D+00 0.159D+02 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 3.28 RED 1.429 PRED 0.014 NEXT 0.009 COND 1.31E+00 :INFOA : Angle MSEC to MSR1 Full 8.71 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.667E-04 |PRATT|= 1.386E-02 ANGLE= 8.2 DEGREES :DIRQ : |MSR1|= 1.481E-04 |PRATT|= 1.148E-02 ANGLE= 49.7 DEGREES :DIR : |MSR1|= 3.955E-04 |PRATT|= 1.800E-02 ANGLE= 30.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.148 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3096901 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5334823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231839 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421474 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368819 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77574673 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.772 -0.682 -5.731 0.000 partial forces :FOR003: 3.ATOM 23.007 -22.526 4.683 0.000 partial forces :FOR004: 4.ATOM 21.782 11.154 14.571 11.735 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.731 0.000 -0.682 partial forces :FCA003: 3.ATOM 4.683 0.000 -22.526 partial forces :FCA004: 4.ATOM 11.154 14.571 11.735 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.731393518 0.000000000 -0.681935667 partial forces :FGL003: 3.ATOM 4.683263709 0.000000000 -22.525674754 partial forces :FGL004: 4.ATOM 11.154469635 14.571404870 11.735019226 partial forces ------- LaVO3.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24396E+00 :EFG001: EFG = 2.00155 *10**21 V / m**2 V20 TOT/SRF= -1.14102 -0.02559 V22 TOT/SRF= 0.46337 0.00618 V22M TOT/SRF= -1.25981 -0.04720 V21 TOT/SRF= -0.43069 -0.00653 V21M TOT/SRF= -0.55043 -0.00487 1.12214 -1.25981 -0.43069 2.00155 0.00000 0.00000 -1.25981 0.19540 -0.55043 0.00000 -0.23426 0.00000 -0.43069 -0.55043 -1.31754 0.00000 0.00000 -1.76729 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3768 -0.6930 1.0000 0.5223 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76592 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28814E+00 :EFG002: EFG = -11.41633 *10**21 V / m**2 V20 TOT/SRF= 2.61646 0.00735 V22 TOT/SRF= -3.41799 -0.01249 V22M TOT/SRF= 9.29734 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92860 9.29734 0.00000 -11.41633 0.00000 0.00000 9.29734 1.90737 0.00000 0.00000 8.39509 0.00000 0.00000 0.00000 3.02123 0.00000 0.00000 3.02123 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71627E+00 :EFG003: EFG = 3.94695 *10**21 V / m**2 V20 TOT/SRF= 3.41816 0.62702 V22 TOT/SRF= -0.70944 0.09521 V22M TOT/SRF= -0.30563 -0.07250 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68292 -0.30563 0.00000 -2.74595 0.00000 0.00000 -0.30563 -1.26403 0.00000 0.00000 -1.20100 0.00000 0.00000 0.00000 3.94695 0.00000 0.00000 3.94695 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2062 0.0000 0.2062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39143 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72262E+00 :EFG004: EFG = 3.79227 *10**21 V / m**2 V20 TOT/SRF= 1.06327 0.16518 V22 TOT/SRF= 1.29526 0.27891 V22M TOT/SRF= -0.53114 0.06375 V21 TOT/SRF= -2.81320 -0.53430 V21M TOT/SRF= -0.81956 0.01563 0.68138 -0.53114 -2.81320 3.79227 0.00000 0.00000 -0.53114 -1.90913 -0.81956 0.00000 -2.83961 0.00000 -2.81320 -0.81956 1.22775 0.00000 0.00000 -0.95266 MAIN DIRECTIONS OF THE EFG -0.8940 0.6970 -0.7960 -0.0605 1.0000 1.0000 1.0000 0.6836 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49758 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.435465442 -1.025602192 -5.337829588 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.687521421 -53.585156961 21.365417878 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.561280614 26.877550207 42.740954376 36.942143224 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457215E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457215E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185461E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185461E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5235061E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5235061E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194212E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194212E-03 :DEN : DENSITY INTEGRAL = -30184.34780432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92788 -0.92788 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29000 -0.29000 :VZERO:v0,v0c,v0x -1.82664 -0.92788 -0.89876 v5,v5c,v5x -1.82664 -0.92788 -0.89876 :VZERY:v0,v0c,v0x -1.22075 -0.29000 -0.93075 v5,v5c,v5x -1.22075 -0.29000 -0.93075 :VZERX:v0,v0c,v0x -1.87867 -0.96728 -0.91139 v5,v5c,v5x -1.87867 -0.96728 -0.91139 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0717 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1630 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6680 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0219837 -4.0217881 -4.0216117 -4.0214300 -2.1120838 :EIG00006: -2.1111647 -2.1110672 -2.1098907 -2.1000192 -2.0997813 :EIG00011: -2.0989323 -2.0986900 -2.0960776 -2.0955210 -2.0944757 :EIG00016: -2.0941728 -1.6366702 -1.6320308 -1.6279517 -1.6246747 :EIG00021: -0.7224782 -0.6819480 -0.6776097 -0.6648051 -0.6568666 :EIG00026: -0.6533687 -0.6305490 -0.6302484 -0.6257635 -0.6225120 :EIG00031: -0.6104543 -0.6082078 -0.4459660 -0.4413083 -0.4373275 :EIG00036: -0.4340912 -0.4217444 -0.4153370 -0.4125885 -0.4097667 :EIG00041: -0.4075114 -0.3816229 -0.3615463 -0.3589203 0.2399992 :EIG00046: 0.2598099 0.2706328 0.2765501 0.3164402 0.3193937 :EIG00051: 0.3227166 0.3489352 0.3502051 0.3520263 0.3616635 :EIG00056: 0.3689454 0.3767905 0.3775303 0.3836620 0.3846644 :EIG00061: 0.3889253 0.3954374 0.4067694 0.4267549 0.4323610 :EIG00066: 0.4504964 0.4592680 0.4720577 0.4786697 0.4809001 :EIG00071: 0.4987230 0.5093276 0.5146439 0.5161994 0.5195575 :EIG00076: 0.5270279 0.5411176 0.5504069 0.5529034 0.5583489 :EIG00081: 0.7175713 0.7291847 0.7314139 0.7440754 0.8049075 :EIG00086: 0.8052886 0.8213214 0.8300018 0.8374171 0.8409362 :EIG00091: 0.8510491 0.8522326 0.9003627 0.9057358 0.9073654 :EIG00096: 0.9135520 0.9151047 0.9199149 0.9215980 0.9249949 :EIG00101: 0.9290508 0.9309235 0.9320795 0.9328798 0.9339155 :EIG00106: 0.9371733 0.9385408 0.9386437 0.9391874 0.9403839 :EIG00111: 0.9431848 0.9442469 0.9452686 0.9479739 0.9484373 :EIG00116: 0.9497292 0.9511944 0.9525025 0.9545056 0.9551453 :EIG00121: 0.9559069 0.9588781 0.9594312 0.9619195 0.9708559 :EIG00126: 0.9935455 1.0076921 1.0135204 1.0157777 1.0205237 :EIG00131: 1.0483688 1.0759368 1.0828622 1.0982936 1.0993004 :EIG00136: 1.1003414 1.1063381 1.1133050 1.1189053 1.1343142 :EIG00141: 1.1368434 1.1605273 1.1941368 1.1988705 1.2128954 :EIG00146: 1.2254626 1.2281415 1.2353750 1.2438200 1.3781560 :EIG00151: 1.4536462 1.4622716 1.5235365 1.5529897 1.5908561 :EIG00156: 1.6539170 1.6832114 1.6870877 1.6934134 1.7095644 :EIG00161: 1.7200422 1.7323328 1.7490288 1.7606533 1.7720657 :EIG00166: 1.7728793 1.7886061 1.8134862 1.8145689 1.8311935 :EIG00171: 1.8374722 1.8763534 1.8908296 1.9084870 1.9131523 :EIG00176: 1.9478466 1.9625965 1.9672033 1.9978095 2.0055163 :EIG00181: 2.0505887 2.0673187 2.0755895 2.1086501 2.1123189 :EIG00186: 2.1397319 2.1451337 2.1517023 2.1594722 2.2355881 :EIG00191: 2.2454765 2.2483284 2.2674936 2.2738404 2.2900528 :EIG00196: 2.3011537 2.3061495 2.3246884 2.3273324 2.4011828 :EIG00201: 2.4088383 2.4187080 2.4372376 2.4656120 2.4812728 :EIG00206: 2.4941055 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.528443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4067 0.0330 1.9980 1.9986 1.9984 0.5207 0.4242 0.4996 0.3739 0.5883 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9847 5.8433 -2.0880 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3467 0.1517 0.3667 2.3562 0.6606 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11503 -1.22484 0.18919 -1.30422 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3788 0.1609 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6213 4.9493 -0.4332 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4552 0.2946 0.4584 0.3631 0.4340 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92301 9.28294 1.90420 3.01881 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641973 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3160 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7086 0.0053 -1.2455 0.0014 -1.6361 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: 0.0155 0.3930 3.8932 0.4084 0.0114 0.6080 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.39900 -0.22569 -0.74639 3.14539 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636718 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9309 0.0163 0.0039 1.3064 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7255 0.0049 -1.2850 0.0013 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3877 3.8932 0.4115 0.0114 0.6103 0.0026 0.5977 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47549 -0.60958 -1.49340 1.01791 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.919846 :SUM : SUM OF EIGENVALUES = -84.999322829 :XSUM : SUM OF EIGENVALUES = -118.355304003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010797651 Phidc= 30.4811716979 Eimp-TrlogGimp= -2.92236251676 Tr(Sigma*G)/2-Phidc= -19.3800919328 = 16.833640266 sum_i Sigma_oo(i)*n(i)/2= 17.4422188564 *n/2= 17.5122552645 :EORB -5.69764243744 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.075993603 Ry :2S 001: 2S -43.153776754 Ry :2PP001: 2P* -36.188467553 Ry :2P 001: 2P -35.666809314 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.524749759 0.345365174 -0.395076203 0.000000000 :1S 002: 1S -2844.592657162 Ry :2S 002: 2S -451.578259872 Ry :2PP002: 2P* -425.792369177 Ry :2P 002: 2P -395.427092352 Ry :3S 002: 3S -95.583621265 Ry :3PP002: 3P* -84.717637429 Ry :3P 002: 3P -78.799157985 Ry :3DD002: 3D* -59.777339896 Ry :3D 002: 3D -58.511185074 Ry :4S 002: 4S -18.288446083 Ry :4PP002: 4P* -14.291514157 Ry :4P 002: 4P -13.033606800 Ry :4DD002: 4D* -6.484856184 Ry :4D 002: 4D -6.266685790 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.258390401 31.058564323 -16.688908768 0.000000000 :1S 003: 1S -36.456902137 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.939634612 -15.721256618 -28.168049429 -25.208267769 :1S 004: 1S -36.455189474 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846913 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.208703 0.000000 9866.115063 9983.323767 :RTO002: 2 491.750249 0.000000 537553.463932 538045.214180 :RTO003: 3 14.967413 0.000000 304.062563 319.029976 :RTO004: 4 14.962149 0.000000 304.064385 319.026535 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2459900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5284433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232368 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419727 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91435 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3096901 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5334823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231839 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421474 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368819 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047502 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001942 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001850 :DIS : CHARGE DISTANCE ( 0.0047502 for atom 1 spin 1) 0.0010887 :BIG check (qbig,qrms,qtot) 0.158D-02 0.151D-02 0.109D-02 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50783 DISTAN 8.923E-02 % :CHARG: CLM CHARGE /ATOM 91.50198 DISTAN 3.066E-03 % Step History 1 2.0000E-01 5.1750E-01 1.4818E-01 1.0000E+00 2 2.0000E-01 9.9990E+00 1.8675E-01 1.0000E+00 3 1.7239E-01 9.9783E-01 1.4055E-02 1.0000E+00 4 1.6009E-01 9.1614E-01 9.6586E-03 1.0000E+00 5 1.6066E-01 9.6855E-01 9.5720E-03 1.0000E+00 6 1.6313E-01 8.8397E-01 1.8892E-02 1.0000E+00 7 1.7502E-01 1.4286E+00 1.4431E-02 1.0000E+00 8 1.4826E-01 1.4286E+00 9.4622E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 26 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.447101E+00 0.000000E+00 -2.921162E-03 7.656435E+00 1.009174E+01 0.000000E+00 2 1.082331E-01 0.000000E+00 2.263154E-02 3.061782E-01 4.233733E-01 0.000000E+00 3 1.682601E-02 0.000000E+00 3.711130E-01 2.253804E-02 4.152913E-02 0.000000E+00 4 2.052785E-03 0.000000E+00 3.241728E-01 1.041637E-02 1.328707E-02 0.000000E+00 5 3.854158E-04 0.000000E+00 4.674074E-01 3.017564E-03 4.404044E-03 0.000000E+00 6 1.302001E-05 0.000000E+00 4.457312E-01 5.324450E-05 -4.607662E-04 0.000000E+00 7 1.588315E-04 0.000000E+00 4.405537E-01 7.501060E-04 8.059486E-05 0.000000E+00 8 1.062188E-04 0.000000E+00 5.061878E-01 6.112864E-04 9.272748E-04 0.000000E+00 :INFO : / 0.238D+01 0.313D+01 :INFO : Ratio Explained 2.479E-06 Expected diagonalization 9.8747E-05 2.5000E-04 :INFO : Singular value 1.019E+01 Weight 1.000E+00 Projections 5.372E-03 -5.842E-03 :INFO : Singular value 4.282E-01 Weight 1.000E+00 Projections 1.014E-02 1.153E-04 :INFO : Singular value 4.166E-02 Weight 1.000E+00 Projections -2.301E-03 3.934E-03 :INFO : Singular value 1.414E-02 Weight 9.997E-01 Projections -1.104E-03 4.255E-03 :INFO : Singular value 4.584E-03 Weight 9.970E-01 Projections 2.721E-03 6.980E-03 :INFO : Singular value 1.019E-03 Weight 9.432E-01 Projections 4.257E-03 -5.803E-03 :INFO : Singular value 3.821E-04 Weight 7.002E-01 Projections -1.435E-03 4.085E-03 :INFO : Singular value 7.794E-05 Weight 8.859E-02 Projections 1.758E-03 -1.463E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 144.21 2.598E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 1.07 2.499E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.81 :INFO : Bounds 0.138D+00 0.200D+00 0.163D+02 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 2.91 RED 0.964 PRED 0.009 NEXT 0.009 COND 1.22E+00 :INFOA : Angle MSEC to MSR1 Full 3.07 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.956E-04 |PRATT|= 1.169E-02 ANGLE= 5.4 DEGREES :DIRQ : |MSR1|= 5.073E-04 |PRATT|= 1.122E-02 ANGLE= 43.9 DEGREES :DIR : |MSR1|= 8.609E-04 |PRATT|= 1.621E-02 ANGLE= 29.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.138 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3108034 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5333449 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231430 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421145 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77566394 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.773 -0.680 -5.733 0.000 partial forces :FOR003: 3.ATOM 23.007 -22.527 4.677 0.000 partial forces :FOR004: 4.ATOM 21.783 11.156 14.573 11.734 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.733 0.000 -0.680 partial forces :FCA003: 3.ATOM 4.677 0.000 -22.527 partial forces :FCA004: 4.ATOM 11.156 14.573 11.734 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.732905791 0.000000000 -0.680237018 partial forces :FGL003: 3.ATOM 4.676509110 0.000000000 -22.526592638 partial forces :FGL004: 4.ATOM 11.156293589 14.572904947 11.733875455 partial forces ------- LaVO3.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24394E+00 :EFG001: EFG = 2.00221 *10**21 V / m**2 V20 TOT/SRF= -1.14137 -0.02559 V22 TOT/SRF= 0.46348 0.00618 V22M TOT/SRF= -1.26025 -0.04721 V21 TOT/SRF= -0.43082 -0.00654 V21M TOT/SRF= -0.55056 -0.00488 1.12245 -1.26025 -0.43082 2.00221 0.00000 0.00000 -1.26025 0.19549 -0.55056 0.00000 -0.23439 0.00000 -0.43082 -0.55056 -1.31794 0.00000 0.00000 -1.76783 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3768 -0.6930 1.0000 0.5223 -0.0148 -0.7791 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76587 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28818E+00 :EFG002: EFG = -11.41632 *10**21 V / m**2 V20 TOT/SRF= 2.61649 0.00735 V22 TOT/SRF= -3.41786 -0.01249 V22M TOT/SRF= 9.29736 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92849 9.29736 0.00000 -11.41632 0.00000 0.00000 9.29736 1.90723 0.00000 0.00000 8.39506 0.00000 0.00000 0.00000 3.02126 0.00000 0.00000 3.02126 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47071 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71629E+00 :EFG003: EFG = 3.94889 *10**21 V / m**2 V20 TOT/SRF= 3.41984 0.62709 V22 TOT/SRF= -0.70933 0.09521 V22M TOT/SRF= -0.30562 -0.07250 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68377 -0.30562 0.00000 -2.74681 0.00000 0.00000 -0.30562 -1.26512 0.00000 0.00000 -1.20208 0.00000 0.00000 0.00000 3.94889 0.00000 0.00000 3.94889 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39118 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72264E+00 :EFG004: EFG = 3.79423 *10**21 V / m**2 V20 TOT/SRF= 1.06366 0.16519 V22 TOT/SRF= 1.29599 0.27894 V22M TOT/SRF= -0.53107 0.06376 V21 TOT/SRF= -2.81470 -0.53436 V21M TOT/SRF= -0.81944 0.01563 0.68189 -0.53107 -2.81470 3.79423 0.00000 0.00000 -0.53107 -1.91010 -0.81944 0.00000 -0.95376 0.00000 -2.81470 -0.81944 1.22821 0.00000 0.00000 -2.84047 MAIN DIRECTIONS OF THE EFG -0.8941 -0.7960 0.6970 -0.0604 1.0000 1.0000 1.0000 -0.6512 0.6836 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49726 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.424863662 -1.029305206 -5.326319231 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.672651952 -53.570022604 21.363226850 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.547288727 26.871532172 42.728917098 36.936753098 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457191E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457191E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185702E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6185702E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234916E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234916E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194102E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194102E-03 :DEN : DENSITY INTEGRAL = -30184.34490291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92792 -0.92792 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29004 -0.29004 :VZERO:v0,v0c,v0x -1.82669 -0.92792 -0.89877 v5,v5c,v5x -1.82669 -0.92792 -0.89877 :VZERY:v0,v0c,v0x -1.22080 -0.29004 -0.93076 v5,v5c,v5x -1.22080 -0.29004 -0.93076 :VZERX:v0,v0c,v0x -1.87872 -0.96732 -0.91140 v5,v5c,v5x -1.87872 -0.96732 -0.91140 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0718 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 176 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1631 E(BOTTOM)= -2.550 E(TOP)= -1.776 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.137 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6680 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3552 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0220693 -4.0218737 -4.0216973 -4.0215156 -2.1121649 :EIG00006: -2.1112459 -2.1111485 -2.1099722 -2.1000987 -2.0998609 :EIG00011: -2.0990119 -2.0987698 -2.0961564 -2.0956000 -2.0945547 :EIG00016: -2.0942518 -1.6366441 -1.6320048 -1.6279257 -1.6246487 :EIG00021: -0.7224670 -0.6819393 -0.6776005 -0.6647947 -0.6568573 :EIG00026: -0.6533592 -0.6305412 -0.6302410 -0.6257563 -0.6225052 :EIG00031: -0.6104487 -0.6082025 -0.4459410 -0.4412826 -0.4373012 :EIG00036: -0.4340648 -0.4217168 -0.4153117 -0.4125630 -0.4097416 :EIG00041: -0.4074876 -0.3816011 -0.3615248 -0.3588986 0.2399982 :EIG00046: 0.2598062 0.2706412 0.2765440 0.3164240 0.3193780 :EIG00051: 0.3227003 0.3489419 0.3502143 0.3520335 0.3616688 :EIG00056: 0.3689506 0.3767949 0.3775334 0.3836642 0.3846681 :EIG00061: 0.3889297 0.3954446 0.4067795 0.4267586 0.4323593 :EIG00066: 0.4505040 0.4592786 0.4720685 0.4786804 0.4809105 :EIG00071: 0.4987342 0.5093381 0.5146537 0.5162049 0.5195615 :EIG00076: 0.5270359 0.5411263 0.5504137 0.5529090 0.5583539 :EIG00081: 0.7175252 0.7291370 0.7313660 0.7440236 0.8048609 :EIG00086: 0.8052382 0.8212735 0.8299503 0.8373615 0.8408815 :EIG00091: 0.8510033 0.8521822 0.9003234 0.9056770 0.9073262 :EIG00096: 0.9135631 0.9151072 0.9199367 0.9216147 0.9250159 :EIG00101: 0.9290612 0.9309312 0.9320730 0.9328989 0.9339356 :EIG00106: 0.9371930 0.9385573 0.9386594 0.9392050 0.9404050 :EIG00111: 0.9431893 0.9442635 0.9452868 0.9479925 0.9484548 :EIG00116: 0.9497498 0.9512125 0.9525229 0.9545253 0.9551646 :EIG00121: 0.9559262 0.9588958 0.9594519 0.9619397 0.9708778 :EIG00126: 0.9935653 1.0076456 1.0135411 1.0157993 1.0205429 :EIG00131: 1.0483958 1.0759190 1.0828746 1.0982919 1.0992924 :EIG00136: 1.1003305 1.1063452 1.1133113 1.1189222 1.1342952 :EIG00141: 1.1368395 1.1605381 1.1941648 1.1988993 1.2129182 :EIG00146: 1.2254849 1.2281622 1.2353967 1.2438468 1.3781721 :EIG00151: 1.4536642 1.4622935 1.5235557 1.5530070 1.5908738 :EIG00156: 1.6539154 1.6832235 1.6871062 1.6934325 1.7095731 :EIG00161: 1.7200482 1.7323530 1.7490485 1.7606616 1.7720670 :EIG00166: 1.7728890 1.7886141 1.8135023 1.8145834 1.8312011 :EIG00171: 1.8374830 1.8763662 1.8908419 1.9084993 1.9131575 :EIG00176: 1.9478630 1.9626064 1.9672163 1.9978279 2.0055328 :EIG00181: 2.0505981 2.0673280 2.0756065 2.1086576 2.1123217 :EIG00186: 2.1397541 2.1451381 2.1517105 2.1594833 2.2356070 :EIG00191: 2.2454948 2.2483454 2.2675084 2.2738576 2.2900699 :EIG00196: 2.3011702 2.3061661 2.3247065 2.3273520 2.4011973 :EIG00201: 2.4088515 2.4187224 2.4372489 2.4656333 2.4812872 :EIG00206: 2.4941199 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.528818 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4071 0.0330 1.9980 1.9986 1.9984 0.5208 0.4242 0.4997 0.3740 0.5883 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9848 5.8433 -2.0880 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3467 0.1517 0.3667 2.3566 0.6606 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11503 -1.22486 0.18922 -1.30425 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3788 0.1608 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6213 4.9492 -0.4332 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4552 0.2946 0.4584 0.3631 0.4340 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92297 9.28291 1.90412 3.01885 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641988 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3160 1.2816 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7085 0.0053 -1.2455 0.0014 -1.6362 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: 0.0155 0.3930 3.8932 0.4084 0.0114 0.6080 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.39979 -0.22564 -0.74748 3.14728 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636736 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9309 0.0163 0.0039 1.3064 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7255 0.0049 -1.2850 0.0013 -1.6816 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3877 3.8932 0.4115 0.0114 0.6103 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47596 -0.60948 -1.49432 1.01836 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.920870 :SUM : SUM OF EIGENVALUES = -85.000209900 :XSUM : SUM OF EIGENVALUES = -118.357178201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010797651 Phidc= 30.4811716979 Eimp-TrlogGimp= -2.92236251676 Tr(Sigma*G)/2-Phidc= -19.3800919328 = 16.833640266 sum_i Sigma_oo(i)*n(i)/2= 17.4422188564 *n/2= 17.5122552645 :EORB -5.69764243744 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076104356 Ry :2S 001: 2S -43.153893614 Ry :2PP001: 2P* -36.188584106 Ry :2P 001: 2P -35.666925876 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.534827084 0.348436871 -0.405748391 0.000000000 :1S 002: 1S -2844.592627255 Ry :2S 002: 2S -451.578234210 Ry :2PP002: 2P* -425.792342656 Ry :2P 002: 2P -395.427066139 Ry :3S 002: 3S -95.583602230 Ry :3PP002: 3P* -84.717618079 Ry :3P 002: 3P -78.799138917 Ry :3DD002: 3D* -59.777320023 Ry :3D 002: 3D -58.511165308 Ry :4S 002: 4S -18.288429201 Ry :4PP002: 4P* -14.291497067 Ry :4P 002: 4P -13.033589528 Ry :4DD002: 4D* -6.484838340 Ry :4D 002: 4D -6.266667839 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.265157966 31.070305402 -16.681351521 0.000000000 :1S 003: 1S -36.456918462 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 40.952395559 -15.728416926 -28.177913120 -25.213504619 :1S 004: 1S -36.455207575 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846914 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.209210 0.000000 9866.115042 9983.324253 :RTO002: 2 491.756619 0.000000 537553.463018 538045.219638 :RTO003: 3 14.967635 0.000000 304.062584 319.030219 :RTO004: 4 14.962383 0.000000 304.064408 319.026792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2456415 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5288183 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231298 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91527 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3108034 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5333449 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231430 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6421145 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368484 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000768 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001301 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001176 :DIS : CHARGE DISTANCE ( 0.0042614 for atom 1 spin 1) 0.0009407 :BIG check (qbig,qrms,qtot) 0.142D-02 0.135D-02 0.941D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50807 DISTAN 8.011E-02 % :CHARG: CLM CHARGE /ATOM 91.50198 DISTAN 2.747E-03 % Step History 1 2.0000E-01 9.9990E+00 1.8675E-01 1.0000E+00 2 1.7239E-01 9.9783E-01 1.4055E-02 1.0000E+00 3 1.6009E-01 9.1614E-01 9.6586E-03 1.0000E+00 4 1.6066E-01 9.6855E-01 9.5720E-03 1.0000E+00 5 1.6313E-01 8.8397E-01 1.8892E-02 1.0000E+00 6 1.7502E-01 1.4286E+00 1.4431E-02 1.0000E+00 7 1.4826E-01 9.6417E-01 9.4622E-03 1.0000E+00 8 1.3828E-01 9.6417E-01 9.2218E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 27 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.484849E+00 0.000000E+00 -2.862240E-02 7.494695E+00 1.094231E+01 0.000000E+00 2 1.778954E-01 0.000000E+00 6.722115E-01 3.757693E-01 5.807745E-01 0.000000E+00 3 2.921207E-02 0.000000E+00 7.697402E-01 8.245443E-02 1.125649E-01 0.000000E+00 4 7.052591E-03 0.000000E+00 5.045950E-01 2.985453E-02 4.060531E-02 0.000000E+00 5 4.130251E-03 0.000000E+00 4.268266E-01 1.203714E-02 2.328058E-02 0.000000E+00 6 4.858950E-04 0.000000E+00 4.338881E-01 3.053040E-03 -5.356054E-04 0.000000E+00 7 5.576602E-05 0.000000E+00 4.758678E-01 6.850086E-04 2.880952E-03 0.000000E+00 8 2.213920E-04 0.000000E+00 4.493952E-01 1.451213E-03 2.020507E-03 0.000000E+00 :INFO : / 0.178D+01 0.215D+01 :INFO : Ratio Explained 1.088E-05 Expected diagonalization 5.3444E-04 1.5221E-03 :INFO : Singular value 1.104E+01 Weight 1.000E+00 Projections 9.226E-03 -5.166E-03 :INFO : Singular value 5.834E-01 Weight 1.000E+00 Projections -6.136E-04 -2.731E-03 :INFO : Singular value 1.138E-01 Weight 9.998E-01 Projections 5.650E-04 -1.485E-03 :INFO : Singular value 4.199E-02 Weight 9.987E-01 Projections -2.253E-04 -1.399E-03 :INFO : Singular value 2.251E-02 Weight 9.954E-01 Projections 2.204E-03 6.908E-03 :INFO : Singular value 3.036E-03 Weight 7.991E-01 Projections 1.328E-03 6.780E-03 :INFO : Singular value 1.970E-03 Weight 6.261E-01 Projections 3.687E-03 2.492E-03 :INFO : Singular value 5.087E-04 Weight 1.005E-01 Projections -5.765E-03 -1.051E-03 :INFOA : Angle/Mag Pratt to MSEC Cauchy 170.19 2.154E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 0.66 1.076E+02 :INFOA : Angle MSEC to MSR1 Cauchy -0.99 :INFO : Bounds 0.140D+00 0.200D+00 0.883D+01 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 2.89 RED 0.897 PRED 0.009 NEXT 0.017 COND 1.31E+00 :INFOA : Angle MSEC to MSR1 Full 2.97 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.717E-03 |PRATT|= 1.043E-02 ANGLE= 4.7 DEGREES :DIRQ : |MSR1|= 1.273E-03 |PRATT|= 1.006E-02 ANGLE= 40.2 DEGREES :DIR : |MSR1|= 2.137E-03 |PRATT|= 1.449E-02 ANGLE= 26.9 DEGREES :MIX : MSR1 REGULARIZATION: 1.52E-03 GREED: 0.140 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3134861 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5329575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230931 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420359 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77494303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.772 -0.681 -5.732 0.000 partial forces :FOR003: 3.ATOM 22.982 -22.500 4.682 0.000 partial forces :FOR004: 4.ATOM 21.756 11.143 14.551 11.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.732 0.000 -0.681 partial forces :FCA003: 3.ATOM 4.682 0.000 -22.500 partial forces :FCA004: 4.ATOM 11.143 14.551 11.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.732067622 0.000000000 -0.680868335 partial forces :FGL003: 3.ATOM 4.681875329 0.000000000 -22.499717202 partial forces :FGL004: 4.ATOM 11.143115246 14.551003978 11.723248479 partial forces ------- LaVO3.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24387E+00 :EFG001: EFG = 2.00107 *10**21 V / m**2 V20 TOT/SRF= -1.14083 -0.02559 V22 TOT/SRF= 0.46334 0.00618 V22M TOT/SRF= -1.25942 -0.04720 V21 TOT/SRF= -0.43048 -0.00653 V21M TOT/SRF= -0.55030 -0.00487 1.12200 -1.25942 -0.43048 2.00107 0.00000 0.00000 -1.25942 0.19532 -0.55030 0.00000 -0.23422 0.00000 -0.43048 -0.55030 -1.31732 0.00000 0.00000 -1.76685 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3767 -0.6929 1.0000 0.5222 -0.0148 -0.7789 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76591 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28828E+00 :EFG002: EFG = -11.41603 *10**21 V / m**2 V20 TOT/SRF= 2.61635 0.00735 V22 TOT/SRF= -3.41780 -0.01249 V22M TOT/SRF= 9.29716 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92835 9.29716 0.00000 -11.41603 0.00000 0.00000 9.29716 1.90725 0.00000 0.00000 8.39493 0.00000 0.00000 0.00000 3.02110 0.00000 0.00000 3.02110 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47073 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71634E+00 :EFG003: EFG = 3.95299 *10**21 V / m**2 V20 TOT/SRF= 3.42339 0.62729 V22 TOT/SRF= -0.70911 0.09523 V22M TOT/SRF= -0.30565 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68561 -0.30565 0.00000 -2.74868 0.00000 0.00000 -0.30565 -1.26738 0.00000 0.00000 -1.20432 0.00000 0.00000 0.00000 3.95299 0.00000 0.00000 3.95299 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39068 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72269E+00 :EFG004: EFG = 3.79830 *10**21 V / m**2 V20 TOT/SRF= 1.06456 0.16524 V22 TOT/SRF= 1.29744 0.27903 V22M TOT/SRF= -0.53091 0.06377 V21 TOT/SRF= -2.81782 -0.53454 V21M TOT/SRF= -0.81927 0.01564 0.68281 -0.53091 -2.81782 3.79830 0.00000 0.00000 -0.53091 -1.91207 -0.81927 0.00000 -2.84228 0.00000 -2.81782 -0.81927 1.22925 0.00000 0.00000 -0.95602 MAIN DIRECTIONS OF THE EFG -0.8942 0.6971 -0.7958 -0.0603 1.0000 1.0000 1.0000 0.6837 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49661 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.473997838 -1.027440001 -5.376710833 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.731808599 -53.633590021 21.363514354 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.618168204 26.903454152 42.783642268 36.970246119 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457186E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457186E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186214E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186214E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234713E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234713E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193918E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193918E-03 :DEN : DENSITY INTEGRAL = -30184.34271288 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92801 -0.92801 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29013 -0.29013 :VZERO:v0,v0c,v0x -1.82680 -0.92801 -0.89880 v5,v5c,v5x -1.82680 -0.92801 -0.89880 :VZERY:v0,v0c,v0x -1.22093 -0.29013 -0.93080 v5,v5c,v5x -1.22093 -0.29013 -0.93080 :VZERX:v0,v0c,v0x -1.87885 -0.96742 -0.91142 v5,v5c,v5x -1.87885 -0.96742 -0.91142 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0721 E(BOTTOM)= -4.320 E(TOP)= -3.824 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1634 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 182 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6679 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3551 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 90 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0223275 -4.0221319 -4.0219555 -4.0217738 -2.1124031 :EIG00006: -2.1114846 -2.1113870 -2.1102114 -2.1003412 -2.1001034 :EIG00011: -2.0992547 -2.0990128 -2.0964010 -2.0958449 -2.0948000 :EIG00016: -2.0944972 -1.6365490 -1.6319096 -1.6278300 -1.6245530 :EIG00021: -0.7224332 -0.6819139 -0.6775732 -0.6647626 -0.6568294 :EIG00026: -0.6533304 -0.6305174 -0.6302185 -0.6257352 -0.6224846 :EIG00031: -0.6104331 -0.6081867 -0.4458572 -0.4411958 -0.4372120 :EIG00036: -0.4339749 -0.4216225 -0.4152253 -0.4124761 -0.4096555 :EIG00041: -0.4074062 -0.3815265 -0.3614503 -0.3588235 0.2399914 :EIG00046: 0.2597922 0.2706614 0.2765224 0.3163732 0.3193288 :EIG00051: 0.3226497 0.3489588 0.3502391 0.3520528 0.3616818 :EIG00056: 0.3689638 0.3768056 0.3775405 0.3836681 0.3846777 :EIG00061: 0.3889406 0.3954638 0.4068078 0.4267665 0.4323527 :EIG00066: 0.4505248 0.4593091 0.4720990 0.4787115 0.4809405 :EIG00071: 0.4987664 0.5093688 0.5146821 0.5162216 0.5195740 :EIG00076: 0.5270600 0.5411529 0.5504343 0.5529262 0.5583692 :EIG00081: 0.7173847 0.7289854 0.7312151 0.7438606 0.8047158 :EIG00086: 0.8050855 0.8211291 0.8297902 0.8371906 0.8407128 :EIG00091: 0.8508681 0.8520295 0.9002057 0.9054969 0.9072076 :EIG00096: 0.9136075 0.9151251 0.9200257 0.9216872 0.9251007 :EIG00101: 0.9291106 0.9309714 0.9320696 0.9329805 0.9340218 :EIG00106: 0.9372775 0.9386290 0.9387309 0.9392832 0.9404934 :EIG00111: 0.9432243 0.9443389 0.9453669 0.9480743 0.9485321 :EIG00116: 0.9498370 0.9512912 0.9526112 0.9546098 0.9552488 :EIG00121: 0.9560101 0.9589732 0.9595394 0.9620266 0.9709605 :EIG00126: 0.9936363 1.0075067 1.0136069 1.0158701 1.0206023 :EIG00131: 1.0484789 1.0758667 1.0829097 1.0982819 1.0992710 :EIG00136: 1.1003027 1.1063688 1.1133326 1.1189753 1.1342392 :EIG00141: 1.1368299 1.1605721 1.1942524 1.1989896 1.2129904 :EIG00146: 1.2255562 1.2282287 1.2354661 1.2439318 1.3782173 :EIG00151: 1.4537154 1.4623540 1.5236105 1.5530548 1.5909233 :EIG00156: 1.6539019 1.6832543 1.6871586 1.6934871 1.7095927 :EIG00161: 1.7200608 1.7324088 1.7491029 1.7606788 1.7720672 :EIG00166: 1.7729144 1.7886303 1.8135457 1.8146226 1.8312181 :EIG00171: 1.8375109 1.8763998 1.8908758 1.9085329 1.9131679 :EIG00176: 1.9479062 1.9626285 1.9672466 1.9978740 2.0055727 :EIG00181: 2.0506187 2.0673489 2.0756519 2.1086726 2.1123219 :EIG00186: 2.1398170 2.1451448 2.1517288 2.1595103 2.2356580 :EIG00191: 2.2455457 2.2483885 2.2675460 2.2739041 2.2901156 :EIG00196: 2.3012125 2.3062091 2.3247528 2.3274054 2.4012330 :EIG00201: 2.4088842 2.4187593 2.4372759 2.4656923 2.4813208 :EIG00206: 2.4941570 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4082 0.0330 1.9980 1.9986 1.9984 0.5210 0.4244 0.5000 0.3742 0.5886 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9850 5.8433 -2.0883 0.0505 -0.5894 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3467 0.1517 0.3668 2.3577 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11530 -1.22547 0.18945 -1.30475 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3787 0.1608 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6212 4.9492 -0.4331 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4552 0.2946 0.4584 0.3630 0.4338 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92261 9.28267 1.90397 3.01863 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3160 1.2815 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6238 0.0416 -0.7084 0.0053 -1.2455 0.0014 -1.6362 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: 0.0155 0.3931 3.8932 0.4084 0.0114 0.6079 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40227 -0.22546 -0.75082 3.15308 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9309 0.0163 0.0039 1.3064 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7254 0.0049 -1.2849 0.0013 -1.6817 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3878 3.8932 0.4115 0.0114 0.6103 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47745 -0.60921 -1.49718 1.01973 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.924034 :SUM : SUM OF EIGENVALUES = -85.002656819 :XSUM : SUM OF EIGENVALUES = -118.362841188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010797651 Phidc= 30.4811716979 Eimp-TrlogGimp= -2.92236251676 Tr(Sigma*G)/2-Phidc= -19.3800919328 = 16.833640266 sum_i Sigma_oo(i)*n(i)/2= 17.4422188564 *n/2= 17.5122552645 :EORB -5.69764243744 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076410574 Ry :2S 001: 2S -43.154231123 Ry :2PP001: 2P* -36.188919100 Ry :2P 001: 2P -35.667261015 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.507558622 0.347626139 -0.369826746 0.000000000 :1S 002: 1S -2844.592526038 Ry :2S 002: 2S -451.578140724 Ry :2PP002: 2P* -425.792247819 Ry :2P 002: 2P -395.426971802 Ry :3S 002: 3S -95.583517199 Ry :3PP002: 3P* -84.717532654 Ry :3P 002: 3P -78.799053801 Ry :3DD002: 3D* -59.777234067 Ry :3D 002: 3D -58.511079477 Ry :4S 002: 4S -18.288343457 Ry :4PP002: 4P* -14.291410896 Ry :4P 002: 4P -13.033502890 Ry :4DD002: 4D* -6.484750713 Ry :4D 002: 4D -6.266580058 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.307043117 31.125650169 -16.666769190 0.000000000 :1S 003: 1S -36.456941603 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.010533162 -15.755132575 -28.222949065 -25.240934488 :1S 004: 1S -36.455229432 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846916 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.211353 0.000000 9866.114770 9983.326124 :RTO002: 2 491.743803 0.000000 537553.462097 538045.205900 :RTO003: 3 14.967535 0.000000 304.062619 319.030153 :RTO004: 4 14.962222 0.000000 304.064441 319.026663 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2449374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5299695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229667 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419573 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91807 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3134861 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5329575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230931 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420359 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000768 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000748 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000716 :DIS : CHARGE DISTANCE ( 0.0027944 for atom 1 spin 1) 0.0006179 :BIG check (qbig,qrms,qtot) 0.931D-03 0.885D-03 0.618D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50866 DISTAN 5.539E-02 % :CHARG: CLM CHARGE /ATOM 91.50197 DISTAN 1.820E-03 % Step History 1 1.7239E-01 9.9783E-01 1.4055E-02 1.0000E+00 2 1.6009E-01 9.1614E-01 9.6586E-03 1.0000E+00 3 1.6066E-01 9.6855E-01 9.5720E-03 1.0000E+00 4 1.6313E-01 8.8397E-01 1.8892E-02 1.0000E+00 5 1.7502E-01 1.4286E+00 1.4431E-02 1.0000E+00 6 1.4826E-01 9.6417E-01 9.4622E-03 1.0000E+00 7 1.3828E-01 8.9698E-01 9.2218E-03 1.0000E+00 8 1.3985E-01 8.9698E-01 1.6995E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 28 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.131962E+00 0.000000E+00 4.201592E-01 7.963357E+00 1.109355E+01 0.000000E+00 2 1.548203E-02 0.000000E+00 4.249441E-01 3.055253E-02 4.754466E-02 0.000000E+00 3 2.033604E-03 0.000000E+00 3.696437E-01 2.632790E-03 4.623532E-03 0.000000E+00 4 5.448036E-04 0.000000E+00 3.754830E-01 2.098541E-03 2.489577E-03 0.000000E+00 5 1.247570E-04 3.964661E-05 3.488817E-01 9.302125E-04 1.499355E-03 0.000000E+00 6 1.247570E-04 -3.964661E-05 4.166862E-01 2.554355E-04 3.634728E-04 0.000000E+00 7 2.814724E-05 0.000000E+00 4.044674E-01 1.589783E-04 2.115056E-04 0.000000E+00 8 4.763190E-06 0.000000E+00 3.900399E-01 1.455914E-05 2.143749E-05 0.000000E+00 :INFO : / 0.218D+01 0.254D+01 :INFO : Ratio Explained 1.764E-06 Expected diagonalization 2.2295E-05 2.7946E-04 :INFO : Singular value 1.109E+01 Weight 1.000E+00 Projections -8.128E-04 3.418E-03 :INFO : Singular value 4.781E-02 Weight 1.000E+00 Projections -7.983E-03 4.342E-03 :INFO : Singular value 4.625E-03 Weight 9.964E-01 Projections -4.218E-03 -2.523E-03 :INFO : Singular value 2.487E-03 Weight 9.875E-01 Projections 9.521E-03 4.253E-03 :INFO : Singular value 1.500E-03 Weight 9.665E-01 Projections -2.523E-03 -1.081E-02 :INFO : Singular value 3.635E-04 Weight 6.285E-01 Projections -3.136E-03 -1.607E-03 :INFO : Singular value 2.106E-04 Weight 3.621E-01 Projections 1.052E-04 -3.828E-03 :INFO : Singular value 2.142E-05 Weight 5.841E-03 Projections -5.392E-04 -4.162E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 34.81 2.209E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 38.24 3.754E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.168D+00 0.200D+00 0.326D+01 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 2.76 RED 0.677 PRED 0.017 NEXT 0.046 COND 1.38E+00 :INFOA : Angle MSEC to MSR1 Full 0.56 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.712E-03 |PRATT|= 6.893E-03 ANGLE= 4.9 DEGREES :DIRQ : |MSR1|= 2.775E-03 |PRATT|= 6.663E-03 ANGLE= 41.6 DEGREES :DIR : |MSR1|= 4.634E-03 |PRATT|= 9.587E-03 ANGLE= 27.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.79E-04 GREED: 0.168 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3195377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321667 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228848 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418655 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365993 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77266999 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.787 -0.680 -5.747 0.000 partial forces :FOR003: 3.ATOM 22.993 -22.508 4.697 0.000 partial forces :FOR004: 4.ATOM 21.769 11.148 14.561 11.729 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.747 0.000 -0.680 partial forces :FCA003: 3.ATOM 4.697 0.000 -22.508 partial forces :FCA004: 4.ATOM 11.148 14.561 11.729 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.746537579 0.000000000 -0.679813862 partial forces :FGL003: 3.ATOM 4.696745164 0.000000000 -22.507939852 partial forces :FGL004: 4.ATOM 11.148321577 14.560693203 11.729311631 partial forces ------- LaVO3.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24377E+00 :EFG001: EFG = 2.00024 *10**21 V / m**2 V20 TOT/SRF= -1.14049 -0.02558 V22 TOT/SRF= 0.46325 0.00618 V22M TOT/SRF= -1.25878 -0.04718 V21 TOT/SRF= -0.43016 -0.00653 V21M TOT/SRF= -0.55009 -0.00487 1.12171 -1.25878 -0.43016 2.00024 0.00000 0.00000 -1.25878 0.19521 -0.55009 0.00000 -0.23412 0.00000 -0.43016 -0.55009 -1.31692 0.00000 0.00000 -1.76612 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5221 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76591 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28849E+00 :EFG002: EFG = -11.41555 *10**21 V / m**2 V20 TOT/SRF= 2.61619 0.00734 V22 TOT/SRF= -3.41753 -0.01249 V22M TOT/SRF= 9.29684 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92799 9.29684 0.00000 -11.41555 0.00000 0.00000 9.29684 1.90707 0.00000 0.00000 8.39463 0.00000 0.00000 0.00000 3.02092 0.00000 0.00000 3.02092 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96271 *10**21 V / m**2 V20 TOT/SRF= 3.43181 0.62767 V22 TOT/SRF= -0.70862 0.09525 V22M TOT/SRF= -0.30571 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68998 -0.30571 0.00000 -2.75311 0.00000 0.00000 -0.30571 -1.27273 0.00000 0.00000 -1.20960 0.00000 0.00000 0.00000 3.96271 0.00000 0.00000 3.96271 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38951 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80801 *10**21 V / m**2 V20 TOT/SRF= 1.06666 0.16534 V22 TOT/SRF= 1.30095 0.27919 V22M TOT/SRF= -0.53055 0.06379 V21 TOT/SRF= -2.82525 -0.53488 V21M TOT/SRF= -0.81884 0.01566 0.68511 -0.53055 -2.82525 3.80801 0.00000 0.00000 -0.53055 -1.91678 -0.81884 0.00000 -0.96140 0.00000 -2.82525 -0.81884 1.23167 0.00000 0.00000 -2.84661 MAIN DIRECTIONS OF THE EFG -0.8945 -0.7954 0.6972 -0.0601 1.0000 1.0000 1.0000 -0.6514 0.6838 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49507 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.486030640 -1.031048301 -5.388271670 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.774107692 -53.680846625 21.359171923 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.675882244 26.932249371 42.825982614 36.998045517 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457129E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457129E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187486E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187486E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234214E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234214E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193540E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193540E-03 :DEN : DENSITY INTEGRAL = -30184.32915711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92820 -0.92820 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29031 -0.29031 :VZERO:v0,v0c,v0x -1.82706 -0.92820 -0.89886 v5,v5c,v5x -1.82706 -0.92820 -0.89886 :VZERY:v0,v0c,v0x -1.22119 -0.29031 -0.93088 v5,v5c,v5x -1.22119 -0.29031 -0.93088 :VZERX:v0,v0c,v0x -1.87914 -0.96765 -0.91148 v5,v5c,v5x -1.87914 -0.96765 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 186 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 182 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228157 -4.0226202 -4.0224438 -4.0222622 -2.1128555 :EIG00006: -2.1119377 -2.1118401 -2.1106656 -2.1007976 -2.1005598 :EIG00011: -2.0997116 -2.0994703 -2.0968592 -2.0963038 -2.0952593 :EIG00016: -2.0949569 -1.6363902 -1.6317510 -1.6276709 -1.6243938 :EIG00021: -0.7223562 -0.6818505 -0.6775065 -0.6646888 -0.6567617 :EIG00026: -0.6532615 -0.6304574 -0.6301605 -0.6256787 -0.6224297 :EIG00031: -0.6103852 -0.6081398 -0.4457065 -0.4410408 -0.4370538 :EIG00036: -0.4338157 -0.4214570 -0.4150720 -0.4123220 -0.4095029 :EIG00041: -0.4072605 -0.3813916 -0.3613167 -0.3586891 0.2399965 :EIG00046: 0.2597820 0.2707172 0.2764982 0.3162916 0.3192494 :EIG00051: 0.3225677 0.3490077 0.3503030 0.3521063 0.3617218 :EIG00056: 0.3690034 0.3768407 0.3775704 0.3836920 0.3847119 :EIG00061: 0.3889762 0.3955167 0.4068781 0.4267985 0.4323576 :EIG00066: 0.4505812 0.4593838 0.4721742 0.4787872 0.4810147 :EIG00071: 0.4988445 0.5094437 0.5147527 0.5162693 0.5196135 :EIG00076: 0.5271211 0.5412193 0.5504898 0.5529754 0.5584146 :EIG00081: 0.7171258 0.7287084 0.7309388 0.7435612 0.8044488 :EIG00086: 0.8048016 0.8208615 0.8294949 0.8368728 0.8403993 :EIG00091: 0.8506137 0.8517448 0.8999792 0.9051606 0.9069757 :EIG00096: 0.9136860 0.9151488 0.9201617 0.9217929 0.9252318 :EIG00101: 0.9291693 0.9310153 0.9320556 0.9331022 0.9341492 :EIG00106: 0.9374021 0.9387326 0.9388341 0.9393967 0.9406261 :EIG00111: 0.9432648 0.9444457 0.9454835 0.9481932 0.9486444 :EIG00116: 0.9499674 0.9514075 0.9527410 0.9547347 0.9553719 :EIG00121: 0.9561329 0.9590870 0.9596705 0.9621552 0.9710956 :EIG00126: 0.9937590 1.0072460 1.0137327 1.0160004 1.0207193 :EIG00131: 1.0486389 1.0757691 1.0829844 1.0982409 1.0992374 :EIG00136: 1.1002712 1.1064196 1.1133807 1.1190800 1.1341384 :EIG00141: 1.1368165 1.1606396 1.1944178 1.1991597 1.2131295 :EIG00146: 1.2256929 1.2283553 1.2355984 1.2440919 1.3783156 :EIG00151: 1.4538248 1.4624823 1.5237259 1.5531584 1.5910298 :EIG00156: 1.6538935 1.6833268 1.6872706 1.6936031 1.7096463 :EIG00161: 1.7201000 1.7325279 1.7492190 1.7607295 1.7720840 :EIG00166: 1.7729763 1.7886774 1.8136413 1.8147112 1.8312648 :EIG00171: 1.8375758 1.8764774 1.8909519 1.9086079 1.9132020 :EIG00176: 1.9480021 1.9626866 1.9673221 1.9979796 2.0056671 :EIG00181: 2.0506729 2.0674035 2.0757516 2.1087160 2.1123381 :EIG00186: 2.1399457 2.1451705 2.1517774 2.1595757 2.2357675 :EIG00191: 2.2456536 2.2484861 2.2676325 2.2740054 2.2902158 :EIG00196: 2.3013087 2.3063058 2.3248580 2.3275204 2.4013173 :EIG00201: 2.4089621 2.4188452 2.4373429 2.4658169 2.4814038 :EIG00206: 2.4942424 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4103 0.0330 1.9981 1.9986 1.9984 0.5215 0.4248 0.5004 0.3745 0.5891 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3471 0.1517 0.3667 2.3598 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11565 -1.22635 0.18976 -1.30541 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4552 0.2947 0.4585 0.3629 0.4339 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92190 9.28216 1.90366 3.01824 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641912 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8932 0.4084 0.0114 0.6077 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40687 -0.22516 -0.75707 3.16395 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636648 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3879 3.8931 0.4116 0.0114 0.6101 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48022 -0.60868 -1.50252 1.02229 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.929874 :SUM : SUM OF EIGENVALUES = -85.006147643 :XSUM : SUM OF EIGENVALUES = -118.371059978 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010797651 Phidc= 30.4811716979 Eimp-TrlogGimp= -2.92236251676 Tr(Sigma*G)/2-Phidc= -19.3800919328 = 16.833640266 sum_i Sigma_oo(i)*n(i)/2= 17.4422188564 *n/2= 17.5122552645 :EORB -5.69764243744 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076993168 Ry :2S 001: 2S -43.154874260 Ry :2PP001: 2P* -36.189557355 Ry :2P 001: 2P -35.667899553 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.508671341 0.350726754 -0.368425403 0.000000000 :1S 002: 1S -2844.592397442 Ry :2S 002: 2S -451.578025637 Ry :2PP002: 2P* -425.792130247 Ry :2P 002: 2P -395.426855135 Ry :3S 002: 3S -95.583417725 Ry :3PP002: 3P* -84.717432480 Ry :3P 002: 3P -78.798954117 Ry :3DD002: 3D* -59.777132881 Ry :3D 002: 3D -58.510978506 Ry :4S 002: 4S -18.288236154 Ry :4PP002: 4P* -14.291302168 Ry :4P 002: 4P -13.033392554 Ry :4DD002: 4D* -6.484636496 Ry :4D 002: 4D -6.266465264 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.381749099 31.228463064 -16.632836919 0.000000000 :1S 003: 1S -36.456977408 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.118749249 -15.807148694 -28.306620825 -25.290725721 :1S 004: 1S -36.455268383 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846923 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215108 0.000000 9866.114247 9983.329355 :RTO002: 2 491.744262 0.000000 537553.461795 538045.206057 :RTO003: 3 14.967750 0.000000 304.062690 319.030440 :RTO004: 4 14.962440 0.000000 304.064513 319.026953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2433855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321538 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227932 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419117 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92401 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3195377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321667 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228848 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418655 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365993 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000753 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000819 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000846 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000907 :DIS : CHARGE DISTANCE ( 0.0000907 for atom 4 spin 1) 0.0000846 :BIG check (qbig,qrms,qtot) 0.302D-04 0.600D-04 0.846D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50998 DISTAN 1.696E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.066E-04 % Step History 1 1.6009E-01 9.1614E-01 9.6586E-03 1.0000E+00 2 1.6066E-01 9.6855E-01 9.5720E-03 1.0000E+00 3 1.6313E-01 8.8397E-01 1.8892E-02 1.0000E+00 4 1.7502E-01 1.4286E+00 1.4431E-02 1.0000E+00 5 1.4826E-01 9.6417E-01 9.4622E-03 1.0000E+00 6 1.3828E-01 8.9698E-01 9.2218E-03 1.0000E+00 7 1.3985E-01 6.7707E-01 1.6995E-02 1.0000E+00 8 1.6844E-01 6.7707E-01 4.5954E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 29 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.429361E+00 0.000000E+00 4.371010E-01 7.998378E+00 1.142766E+01 0.000000E+00 2 4.491228E-04 0.000000E+00 4.203786E-01 1.172372E-03 1.656671E-03 0.000000E+00 3 1.059442E-04 0.000000E+00 4.242356E-01 2.342226E-04 3.372911E-04 0.000000E+00 4 2.849420E-05 0.000000E+00 4.234032E-01 1.574113E-04 2.266736E-04 0.000000E+00 5 1.263447E-05 0.000000E+00 4.327896E-01 1.548325E-06 2.214802E-06 0.000000E+00 6 3.691661E-07 0.000000E+00 4.284463E-01 9.212343E-06 1.303861E-05 0.000000E+00 7 3.287928E-06 4.891316E-07 4.253477E-01 2.457491E-05 4.029101E-05 0.000000E+00 8 3.287928E-06 -4.891316E-07 4.382619E-01 2.230929E-05 2.648266E-05 0.000000E+00 :INFO : / 0.206D+01 0.233D+01 :INFO : Ratio Explained 2.211E-06 Expected diagonalization 2.1672E-06 2.6441E-02 :INFO : Singular value 1.143E+01 Weight 1.000E+00 Projections -2.057E-05 5.490E-05 :INFO : Singular value 1.680E-03 Weight 4.019E-03 Projections -2.004E-05 -1.060E-05 :INFO : Singular value 3.369E-04 Weight 1.623E-04 Projections -1.313E-05 -2.445E-06 :INFO : Singular value 2.260E-04 Weight 7.302E-05 Projections -1.621E-05 -1.063E-06 :INFO : Singular value 4.034E-05 Weight 2.327E-06 Projections -2.279E-05 -3.278E-08 :INFO : Singular value 2.629E-05 Weight 9.884E-07 Projections -1.709E-05 1.081E-08 :INFO : Singular value 1.302E-05 Weight 2.425E-07 Projections -1.879E-05 -1.627E-08 :INFO : Singular value 2.211E-06 Weight 6.994E-09 Projections -2.663E-05 2.785E-10 :INFOA : Angle/Mag Pratt to MSEC Cauchy 47.94 1.193E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 65.04 4.027E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.61 :INFO : Bounds 0.236D+00 0.200D+00 0.156D+00 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 2.95 RED 0.045 PRED 0.046 NEXT 0.960 COND 1.43E+00 :INFOA : Angle MSEC to MSR1 Full 29.00 Limited by Atoms F by Step F :DIRP : |MSR1|= 7.513E-05 |PRATT|= 2.258E-04 ANGLE= 21.4 DEGREES :DIRQ : |MSR1|= 7.708E-05 |PRATT|= 3.901E-04 ANGLE= 24.5 DEGREES :DIR : |MSR1|= 1.076E-04 |PRATT|= 4.507E-04 ANGLE= 27.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.64E-02 GREED: 0.156 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3195740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228674 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418703 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366046 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76857593 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.797 -0.680 -5.757 0.000 partial forces :FOR003: 3.ATOM 22.944 -22.452 4.726 0.000 partial forces :FOR004: 4.ATOM 21.717 11.125 14.519 11.707 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.757 0.000 -0.680 partial forces :FCA003: 3.ATOM 4.726 0.000 -22.452 partial forces :FCA004: 4.ATOM 11.125 14.519 11.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756697073 0.000000000 -0.680321547 partial forces :FGL003: 3.ATOM 4.726335004 0.000000000 -22.452383561 partial forces :FGL004: 4.ATOM 11.125100677 14.519361789 11.707319796 partial forces ------- LaVO3.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 2.00018 *10**21 V / m**2 V20 TOT/SRF= -1.14045 -0.02558 V22 TOT/SRF= 0.46323 0.00618 V22M TOT/SRF= -1.25874 -0.04718 V21 TOT/SRF= -0.43016 -0.00653 V21M TOT/SRF= -0.55008 -0.00487 1.12167 -1.25874 -0.43016 2.00018 0.00000 0.00000 -1.25874 0.19521 -0.55008 0.00000 -0.23409 0.00000 -0.43016 -0.55008 -1.31688 0.00000 0.00000 -1.76608 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5221 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76593 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28849E+00 :EFG002: EFG = -11.41543 *10**21 V / m**2 V20 TOT/SRF= 2.61615 0.00734 V22 TOT/SRF= -3.41755 -0.01249 V22M TOT/SRF= 9.29673 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92799 9.29673 0.00000 -11.41543 0.00000 0.00000 9.29673 1.90712 0.00000 0.00000 8.39456 0.00000 0.00000 0.00000 3.02087 0.00000 0.00000 3.02087 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96293 *10**21 V / m**2 V20 TOT/SRF= 3.43200 0.62767 V22 TOT/SRF= -0.70867 0.09525 V22M TOT/SRF= -0.30574 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69013 -0.30574 0.00000 -2.75327 0.00000 0.00000 -0.30574 -1.27280 0.00000 0.00000 -1.20966 0.00000 0.00000 0.00000 3.96293 0.00000 0.00000 3.96293 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38951 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80825 *10**21 V / m**2 V20 TOT/SRF= 1.06669 0.16534 V22 TOT/SRF= 1.30103 0.27919 V22M TOT/SRF= -0.53058 0.06379 V21 TOT/SRF= -2.82544 -0.53488 V21M TOT/SRF= -0.81885 0.01566 0.68518 -0.53058 -2.82544 3.80825 0.00000 0.00000 -0.53058 -1.91689 -0.81885 0.00000 -2.84676 0.00000 -2.82544 -0.81885 1.23171 0.00000 0.00000 -0.96149 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49505 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.467756437 -1.022860498 -5.371230479 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.776259061 -53.686453343 21.350897840 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.681815665 26.936656765 42.831587313 36.998400853 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457120E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457120E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187521E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187521E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234204E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234204E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193521E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193521E-03 :DEN : DENSITY INTEGRAL = -30184.32894472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92821 -0.92821 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29031 -0.29031 :VZERO:v0,v0c,v0x -1.82707 -0.92821 -0.89886 v5,v5c,v5x -1.82707 -0.92821 -0.89886 :VZERY:v0,v0c,v0x -1.22119 -0.29031 -0.93088 v5,v5c,v5x -1.22119 -0.29031 -0.93088 :VZERX:v0,v0c,v0x -1.87914 -0.96765 -0.91149 v5,v5c,v5x -1.87914 -0.96765 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 179 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228104 -4.0226149 -4.0224386 -4.0222569 -2.1128499 :EIG00006: -2.1119321 -2.1118344 -2.1106600 -2.1007926 -2.1005548 :EIG00011: -2.0997066 -2.0994653 -2.0968543 -2.0962989 -2.0952545 :EIG00016: -2.0949520 -1.6363962 -1.6317571 -1.6276771 -1.6244001 :EIG00021: -0.7223504 -0.6818437 -0.6775000 -0.6646828 -0.6567552 :EIG00026: -0.6532551 -0.6304500 -0.6301529 -0.6256712 -0.6224219 :EIG00031: -0.6103770 -0.6081311 -0.4457095 -0.4410443 -0.4370577 :EIG00036: -0.4338198 -0.4214618 -0.4150756 -0.4123257 -0.4095065 :EIG00041: -0.4072633 -0.3813931 -0.3613184 -0.3586909 0.2400035 :EIG00046: 0.2597890 0.2707229 0.2765049 0.3162989 0.3192568 :EIG00051: 0.3225752 0.3490143 0.3503093 0.3521131 0.3617277 :EIG00056: 0.3690091 0.3768464 0.3775772 0.3836987 0.3847188 :EIG00061: 0.3889822 0.3955233 0.4068847 0.4268049 0.4323654 :EIG00066: 0.4505879 0.4593909 0.4721814 0.4787941 0.4810221 :EIG00071: 0.4988516 0.5094510 0.5147601 0.5162774 0.5196219 :EIG00076: 0.5271288 0.5412271 0.5504980 0.5529838 0.5584231 :EIG00081: 0.7171303 0.7287126 0.7309432 0.7435656 0.8044534 :EIG00086: 0.8048065 0.8208665 0.8294999 0.8368774 0.8404040 :EIG00091: 0.8506178 0.8517496 0.8999823 0.9051655 0.9069784 :EIG00096: 0.9136837 0.9151463 0.9201546 0.9217863 0.9252253 :EIG00101: 0.9291645 0.9310108 0.9320524 0.9330951 0.9341415 :EIG00106: 0.9373947 0.9387264 0.9388273 0.9393896 0.9406189 :EIG00111: 0.9432597 0.9444383 0.9454760 0.9481858 0.9486374 :EIG00116: 0.9499601 0.9514008 0.9527333 0.9547276 0.9553646 :EIG00121: 0.9561256 0.9590805 0.9596635 0.9621480 0.9710911 :EIG00126: 0.9937563 1.0072507 1.0137322 1.0159988 1.0207191 :EIG00131: 1.0486379 1.0757711 1.0829862 1.0982434 1.0992400 :EIG00136: 1.1002735 1.1064210 1.1133814 1.1190807 1.1341416 :EIG00141: 1.1368179 1.1606397 1.1944156 1.1991572 1.2131295 :EIG00146: 1.2256931 1.2283551 1.2355982 1.2440902 1.3783187 :EIG00151: 1.4538274 1.4624839 1.5237281 1.5531610 1.5910321 :EIG00156: 1.6538973 1.6833298 1.6872735 1.6936060 1.7096498 :EIG00161: 1.7201039 1.7325303 1.7492211 1.7607334 1.7720898 :EIG00166: 1.7729799 1.7886804 1.8136434 1.8147143 1.8312673 :EIG00171: 1.8375779 1.8764802 1.8909546 1.9086102 1.9132050 :EIG00176: 1.9480043 1.9626893 1.9673250 1.9979821 2.0056697 :EIG00181: 2.0506754 2.0674059 2.0757535 2.1087183 2.1123406 :EIG00186: 2.1399461 2.1451727 2.1517794 2.1595774 2.2357687 :EIG00191: 2.2456548 2.2484876 2.2676349 2.2740073 2.2902178 :EIG00196: 2.3013111 2.3063079 2.3248605 2.3275224 2.4013198 :EIG00201: 2.4089649 2.4188481 2.4373459 2.4658186 2.4814069 :EIG00206: 2.4942452 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531688 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4098 0.0330 1.9981 1.9986 1.9984 0.5212 0.4246 0.5013 0.3744 0.5883 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3485 0.1517 0.3663 2.3593 0.6605 0.0280 0.3996 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09626 -1.19796 0.18443 -1.28069 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724279 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4553 0.2947 0.4583 0.3629 0.4338 0.1554 0.4313 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92182 9.28353 1.90331 3.01851 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641984 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3162 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8933 0.4084 0.0114 0.6077 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40513 -0.22315 -0.76155 3.16668 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636698 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9309 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8932 0.4115 0.0114 0.6099 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48088 -0.60668 -1.50398 1.02310 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.927633 :SUM : SUM OF EIGENVALUES = -85.006503831 :XSUM : SUM OF EIGENVALUES = -118.387454702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1009762538 Phidc= 30.4914736818 Eimp-TrlogGimp= -2.86852945645 Tr(Sigma*G)/2-Phidc= -19.390497428 = 16.8341608477 sum_i Sigma_oo(i)*n(i)/2= 17.4430628948 *n/2= 17.518715783 :EORB -5.70070159688 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076976762 Ry :2S 001: 2S -43.154862818 Ry :2PP001: 2P* -36.189545269 Ry :2P 001: 2P -35.667887515 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.514047871 0.344137422 -0.381856843 0.000000000 :1S 002: 1S -2844.592410702 Ry :2S 002: 2S -451.578037604 Ry :2PP002: 2P* -425.792142437 Ry :2P 002: 2P -395.426867241 Ry :3S 002: 3S -95.583428196 Ry :3PP002: 3P* -84.717443021 Ry :3P 002: 3P -78.798964596 Ry :3DD002: 3D* -59.777143521 Ry :3D 002: 3D -58.510989122 Ry :4S 002: 4S -18.288245930 Ry :4PP002: 4P* -14.291311920 Ry :4P 002: 4P -13.033402273 Ry :4DD002: 4D* -6.484646067 Ry :4D 002: 4D -6.266474815 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.385982572 31.234621477 -16.630279126 0.000000000 :1S 003: 1S -36.456959324 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.124630221 -15.810321561 -28.311472405 -25.292873960 :1S 004: 1S -36.455248853 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214873 0.000000 9866.114168 9983.329041 :RTO002: 2 491.755845 0.000000 537553.462149 538045.217994 :RTO003: 3 14.967727 0.000000 304.062676 319.030403 :RTO004: 4 14.962401 0.000000 304.064498 319.026900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2424702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227480 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92173 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3195740 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228674 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418703 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366046 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003685 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000749 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001514 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001319 :DIS : CHARGE DISTANCE ( 0.0003685 for atom 1 spin 1) 0.0001717 :BIG check (qbig,qrms,qtot) 0.123D-03 0.141D-03 0.172D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51001 DISTAN 1.097E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.391E-03 % Step History 1 1.6066E-01 9.6855E-01 9.5720E-03 1.0000E+00 2 1.6313E-01 8.8397E-01 1.8892E-02 1.0000E+00 3 1.7502E-01 1.4286E+00 1.4431E-02 1.0000E+00 4 1.4826E-01 9.6417E-01 9.4622E-03 1.0000E+00 5 1.3828E-01 8.9698E-01 9.2218E-03 1.0000E+00 6 1.3985E-01 6.7707E-01 1.6995E-02 1.0000E+00 7 1.6844E-01 4.5357E-02 4.5954E-02 1.0000E+00 8 1.5622E-01 4.5357E-02 9.6017E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 30 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.025493E+00 0.000000E+00 4.296316E-01 6.970563E+00 9.989320E+00 0.000000E+00 2 -5.508380E-04 0.000000E+00 4.314841E-01 1.027880E+00 1.034515E+00 0.000000E+00 3 6.062694E-04 0.000000E+00 4.193751E-01 1.153013E-03 1.600313E-03 0.000000E+00 4 4.130951E-04 0.000000E+00 4.528913E-01 2.227893E-04 3.093565E-04 0.000000E+00 5 3.805968E-05 0.000000E+00 4.470442E-01 1.395376E-04 2.039500E-04 0.000000E+00 6 5.273883E-06 0.000000E+00 4.386264E-01 2.975936E-06 4.006398E-06 0.000000E+00 7 3.435361E-06 0.000000E+00 4.115276E-01 2.154773E-05 3.235146E-05 0.000000E+00 8 6.260998E-07 0.000000E+00 -4.571528E-03 1.750049E-05 2.387436E-05 0.000000E+00 :INFO : / 0.205D+01 0.230D+01 :INFO : Ratio Explained 2.750E-06 Expected diagonalization 5.3438E-06 5.9746E-03 :INFO : Singular value 9.998E+00 Weight 1.000E+00 Projections -1.020E-04 1.482E-04 :INFO : Singular value 1.034E+00 Weight 1.000E+00 Projections 9.390E-05 -5.247E-03 :INFO : Singular value 1.613E-03 Weight 6.793E-02 Projections 3.170E-04 1.933E-04 :INFO : Singular value 3.088E-04 Weight 2.664E-03 Projections -5.045E-04 4.797E-05 :INFO : Singular value 2.035E-04 Weight 1.159E-03 Projections -3.359E-04 1.482E-05 :INFO : Singular value 3.250E-05 Weight 2.959E-05 Projections -1.837E-04 6.086E-07 :INFO : Singular value 2.368E-05 Weight 1.571E-05 Projections 5.585E-04 4.750E-07 :INFO : Singular value 4.005E-06 Weight 4.494E-07 Projections 5.173E-03 4.562E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 171.70 3.585E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 176.51 3.872E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.131D+00 0.200D+00 0.180D+01 0.131D+00 :DIRM : MEMORY 8/8 RESCALE 3.35 RED 9.999 PRED 0.960 NEXT 0.084 COND 1.25E+00 :INFOA : Angle MSEC to MSR1 Full 100.84 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.292E-06 |PRATT|= 1.655E-03 ANGLE= 76.0 DEGREES :DIRQ : |MSR1|= 1.233E-05 |PRATT|= 5.091E-03 ANGLE= 84.0 DEGREES :DIR : |MSR1|= 1.384E-05 |PRATT|= 5.353E-03 ANGLE= 82.9 DEGREES :MIX : MSR1 REGULARIZATION: 5.97E-03 GREED: 0.131 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3195891 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321585 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228694 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418688 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77275756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.793 -0.679 -5.753 0.000 partial forces :FOR003: 3.ATOM 22.943 -22.452 4.721 0.000 partial forces :FOR004: 4.ATOM 21.717 11.126 14.520 11.706 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.753 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.721 0.000 -22.452 partial forces :FCA004: 4.ATOM 11.126 14.520 11.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753087322 0.000000000 -0.678723076 partial forces :FGL003: 3.ATOM 4.720618714 0.000000000 -22.451831866 partial forces :FGL004: 4.ATOM 11.126335204 14.520114908 11.705526893 partial forces ------- LaVO3.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 2.00016 *10**21 V / m**2 V20 TOT/SRF= -1.14044 -0.02558 V22 TOT/SRF= 0.46323 0.00618 V22M TOT/SRF= -1.25873 -0.04718 V21 TOT/SRF= -0.43016 -0.00653 V21M TOT/SRF= -0.55008 -0.00487 1.12166 -1.25873 -0.43016 2.00016 0.00000 0.00000 -1.25873 0.19521 -0.55008 0.00000 -0.23409 0.00000 -0.43016 -0.55008 -1.31687 0.00000 0.00000 -1.76607 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5221 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76593 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28849E+00 :EFG002: EFG = -11.41545 *10**21 V / m**2 V20 TOT/SRF= 2.61616 0.00734 V22 TOT/SRF= -3.41755 -0.01249 V22M TOT/SRF= 9.29676 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92799 9.29676 0.00000 -11.41545 0.00000 0.00000 9.29676 1.90711 0.00000 0.00000 8.39458 0.00000 0.00000 0.00000 3.02088 0.00000 0.00000 3.02088 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96290 *10**21 V / m**2 V20 TOT/SRF= 3.43197 0.62767 V22 TOT/SRF= -0.70865 0.09525 V22M TOT/SRF= -0.30573 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69010 -0.30573 0.00000 -2.75324 0.00000 0.00000 -0.30573 -1.27280 0.00000 0.00000 -1.20966 0.00000 0.00000 0.00000 3.96290 0.00000 0.00000 3.96290 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38951 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80821 *10**21 V / m**2 V20 TOT/SRF= 1.06669 0.16534 V22 TOT/SRF= 1.30102 0.27919 V22M TOT/SRF= -0.53058 0.06379 V21 TOT/SRF= -2.82541 -0.53488 V21M TOT/SRF= -0.81885 0.01566 0.68517 -0.53058 -2.82541 3.80821 0.00000 0.00000 -0.53058 -1.91687 -0.81885 0.00000 -2.84674 0.00000 -2.82541 -0.81885 1.23170 0.00000 0.00000 -0.96148 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49505 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.473903319 -1.024076497 -5.377256259 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.777042633 -53.686784498 21.352185503 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.682206431 26.936565136 42.831778843 36.998907861 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457123E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457123E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187514E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187514E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234199E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234199E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193519E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193519E-03 :DEN : DENSITY INTEGRAL = -30184.32907696 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92821 -0.92821 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29031 -0.29031 :VZERO:v0,v0c,v0x -1.82707 -0.92821 -0.89886 v5,v5c,v5x -1.82707 -0.92821 -0.89886 :VZERY:v0,v0c,v0x -1.22119 -0.29031 -0.93088 v5,v5c,v5x -1.22119 -0.29031 -0.93088 :VZERX:v0,v0c,v0x -1.87914 -0.96766 -0.91149 v5,v5c,v5x -1.87914 -0.96766 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 182 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228127 -4.0226173 -4.0224409 -4.0222593 -2.1128521 :EIG00006: -2.1119343 -2.1118367 -2.1106622 -2.1007949 -2.1005570 :EIG00011: -2.0997088 -2.0994676 -2.0968565 -2.0963012 -2.0952567 :EIG00016: -2.0949543 -1.6363945 -1.6317554 -1.6276753 -1.6243983 :EIG00021: -0.7223511 -0.6818447 -0.6775009 -0.6646836 -0.6567561 :EIG00026: -0.6532560 -0.6304511 -0.6301540 -0.6256723 -0.6224230 :EIG00031: -0.6103783 -0.6081324 -0.4457084 -0.4410430 -0.4370564 :EIG00036: -0.4338184 -0.4214603 -0.4150743 -0.4123245 -0.4095052 :EIG00041: -0.4072622 -0.3813923 -0.3613176 -0.3586901 0.2400024 :EIG00046: 0.2597878 0.2707221 0.2765037 0.3162974 0.3192553 :EIG00051: 0.3225737 0.3490133 0.3503084 0.3521121 0.3617269 :EIG00056: 0.3690083 0.3768456 0.3775761 0.3836976 0.3847178 :EIG00061: 0.3889814 0.3955224 0.4068838 0.4268039 0.4323641 :EIG00066: 0.4505870 0.4593900 0.4721805 0.4787932 0.4810211 :EIG00071: 0.4988507 0.5094500 0.5147591 0.5162762 0.5196206 :EIG00076: 0.5271277 0.5412260 0.5504968 0.5529825 0.5584218 :EIG00081: 0.7171288 0.7287110 0.7309416 0.7435639 0.8044518 :EIG00086: 0.8048049 0.8208649 0.8294982 0.8368757 0.8404022 :EIG00091: 0.8506164 0.8517479 0.8999812 0.9051637 0.9069773 :EIG00096: 0.9136845 0.9151470 0.9201565 0.9217881 0.9252271 :EIG00101: 0.9291658 0.9310120 0.9320532 0.9330971 0.9341436 :EIG00106: 0.9373967 0.9387281 0.9388291 0.9393915 0.9406209 :EIG00111: 0.9432610 0.9444403 0.9454780 0.9481878 0.9486393 :EIG00116: 0.9499621 0.9514026 0.9527354 0.9547296 0.9553666 :EIG00121: 0.9561276 0.9590823 0.9596655 0.9621500 0.9710926 :EIG00126: 0.9937573 1.0072492 1.0137328 1.0159997 1.0207196 :EIG00131: 1.0486387 1.0757705 1.0829862 1.0982429 1.0992395 :EIG00136: 1.1002732 1.1064210 1.1133815 1.1190810 1.1341408 :EIG00141: 1.1368177 1.1606400 1.1944166 1.1991583 1.2131301 :EIG00146: 1.2256936 1.2283556 1.2355988 1.2440911 1.3783185 :EIG00151: 1.4538274 1.4624841 1.5237282 1.5531610 1.5910321 :EIG00156: 1.6538967 1.6833296 1.6872735 1.6936060 1.7096494 :EIG00161: 1.7201034 1.7325303 1.7492212 1.7607330 1.7720889 :EIG00166: 1.7729795 1.7886801 1.8136434 1.8147141 1.8312671 :EIG00171: 1.8375778 1.8764800 1.8909545 1.9086101 1.9132046 :EIG00176: 1.9480043 1.9626891 1.9673248 1.9979821 2.0056696 :EIG00181: 2.0506752 2.0674057 2.0757536 2.1087181 2.1123403 :EIG00186: 2.1399466 2.1451725 2.1517793 2.1595774 2.2357690 :EIG00191: 2.2456550 2.2484878 2.2676348 2.2740074 2.2902179 :EIG00196: 2.3013111 2.3063079 2.3248605 2.3275225 2.4013197 :EIG00201: 2.4089647 2.4188480 2.4373457 2.4658187 2.4814067 :EIG00206: 2.4942451 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531696 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4098 0.0330 1.9981 1.9986 1.9984 0.5212 0.4246 0.5013 0.3744 0.5883 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3485 0.1517 0.3663 2.3593 0.6605 0.0280 0.3996 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09626 -1.19796 0.18443 -1.28069 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4553 0.2947 0.4583 0.3629 0.4338 0.1554 0.4313 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92176 9.28342 1.90329 3.01847 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641992 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3162 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8933 0.4084 0.0114 0.6077 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40516 -0.22314 -0.76158 3.16674 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636707 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9309 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8932 0.4115 0.0114 0.6099 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48090 -0.60667 -1.50401 1.02311 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.927667 :SUM : SUM OF EIGENVALUES = -85.006622517 :XSUM : SUM OF EIGENVALUES = -118.387692078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1009762538 Phidc= 30.4914736818 Eimp-TrlogGimp= -2.86852945645 Tr(Sigma*G)/2-Phidc= -19.390497428 = 16.8341608477 sum_i Sigma_oo(i)*n(i)/2= 17.4430628948 *n/2= 17.518715783 :EORB -5.70070159688 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076981472 Ry :2S 001: 2S -43.154866796 Ry :2PP001: 2P* -36.189549351 Ry :2P 001: 2P -35.667891589 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.511022143 0.345133538 -0.376863997 0.000000000 :1S 002: 1S -2844.592407237 Ry :2S 002: 2S -451.578034374 Ry :2PP002: 2P* -425.792139163 Ry :2P 002: 2P -395.426863984 Ry :3S 002: 3S -95.583425292 Ry :3PP002: 3P* -84.717440101 Ry :3P 002: 3P -78.798961691 Ry :3DD002: 3D* -59.777140576 Ry :3D 002: 3D -58.510986183 Ry :4S 002: 4S -18.288243319 Ry :4PP002: 4P* -14.291309324 Ry :4P 002: 4P -13.033399697 Ry :4DD002: 4D* -6.484643543 Ry :4D 002: 4D -6.266472299 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.385502860 31.233787290 -16.630825122 0.000000000 :1S 003: 1S -36.456962535 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.123890854 -15.809887379 -28.310855758 -25.292633440 :1S 004: 1S -36.455252317 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215181 0.000000 9866.114181 9983.329361 :RTO002: 2 491.752784 0.000000 537553.462054 538045.214837 :RTO003: 3 14.967786 0.000000 304.062679 319.030464 :RTO004: 4 14.962463 0.000000 304.064501 319.026964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2424458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92218 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3195891 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321585 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228694 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418688 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003580 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000365 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001650 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001463 :DIS : CHARGE DISTANCE ( 0.0003580 for atom 1 spin 1) 0.0001704 :BIG check (qbig,qrms,qtot) 0.119D-03 0.141D-03 0.170D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51001 DISTAN 9.701E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.390E-03 % Step History 1 1.6313E-01 8.8397E-01 1.8892E-02 1.0000E+00 2 1.7502E-01 1.4286E+00 1.4431E-02 1.0000E+00 3 1.4826E-01 9.6417E-01 9.4622E-03 1.0000E+00 4 1.3828E-01 8.9698E-01 9.2218E-03 1.0000E+00 5 1.3985E-01 6.7707E-01 1.6995E-02 1.0000E+00 6 1.6844E-01 4.5357E-02 4.5954E-02 1.0000E+00 7 1.5622E-01 9.9990E+00 9.6017E-01 1.0000E+00 8 1.3117E-01 9.9990E+00 8.3554E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 31 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.738554E+00 0.000000E+00 4.540882E-01 6.546254E+00 9.317290E+00 0.000000E+00 2 1.297940E-03 2.714464E-03 4.428974E-01 1.096549E+00 1.073601E+00 0.000000E+00 3 1.297940E-03 -2.714464E-03 4.722075E-01 3.568817E-01 3.496959E-01 0.000000E+00 4 -5.917768E-05 0.000000E+00 4.671743E-01 1.647144E-04 2.701841E-04 0.000000E+00 5 4.265562E-05 0.000000E+00 4.597584E-01 7.715289E-05 5.875449E-06 0.000000E+00 6 -3.696256E-05 0.000000E+00 4.388806E-01 5.635604E-05 1.578244E-05 0.000000E+00 7 1.905492E-06 0.000000E+00 -5.270187E-03 1.320781E-05 1.257537E-04 0.000000E+00 8 1.208290E-07 0.000000E+00 1.136211E-02 3.660517E-06 9.367509E-05 0.000000E+00 :INFO : / 0.218D+01 0.239D+01 :INFO : Ratio Explained 1.991E-06 Expected diagonalization 9.5835E-06 2.5000E-04 :INFO : Singular value 9.381E+00 Weight 1.000E+00 Projections 3.845E-03 1.912E-04 :INFO : Singular value 1.074E+00 Weight 1.000E+00 Projections -3.092E-03 -5.061E-03 :INFO : Singular value 3.474E-01 Weight 1.000E+00 Projections 1.890E-03 1.412E-03 :INFO : Singular value 2.705E-04 Weight 5.393E-01 Projections 3.984E-03 -7.734E-03 :INFO : Singular value 1.261E-04 Weight 2.029E-01 Projections -6.181E-04 6.236E-03 :INFO : Singular value 9.372E-05 Weight 1.232E-01 Projections -6.411E-03 -1.931E-03 :INFO : Singular value 1.572E-05 Weight 3.939E-03 Projections 6.694E-03 -1.156E-04 :INFO : Singular value 5.869E-06 Weight 5.508E-04 Projections 1.152E-04 4.785E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 162.85 2.264E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 164.05 7.574E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.121D+00 0.200D+00 0.214D+01 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 3.88 RED 0.986 PRED 0.084 NEXT 0.070 COND 1.17E+00 :INFOA : Angle MSEC to MSR1 Full 93.92 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.022E-05 |PRATT|= 1.699E-03 ANGLE= 48.4 DEGREES :DIRQ : |MSR1|= 5.748E-05 |PRATT|= 5.087E-03 ANGLE= 108.0 DEGREES :DIR : |MSR1|= 8.325E-05 |PRATT|= 5.364E-03 ANGLE= 92.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.121 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3196563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321537 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418672 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77273071 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.794 -0.679 -5.754 0.000 partial forces :FOR003: 3.ATOM 22.944 -22.453 4.721 0.000 partial forces :FOR004: 4.ATOM 21.719 11.127 14.521 11.706 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.754 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.721 0.000 -22.453 partial forces :FCA004: 4.ATOM 11.127 14.521 11.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.754120256 0.000000000 -0.678942959 partial forces :FGL003: 3.ATOM 4.721360381 0.000000000 -22.452997208 partial forces :FGL004: 4.ATOM 11.126677757 14.520923085 11.706274421 partial forces ------- LaVO3.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 2.00028 *10**21 V / m**2 V20 TOT/SRF= -1.14050 -0.02558 V22 TOT/SRF= 0.46325 0.00618 V22M TOT/SRF= -1.25881 -0.04718 V21 TOT/SRF= -0.43018 -0.00653 V21M TOT/SRF= -0.55010 -0.00488 1.12172 -1.25881 -0.43018 2.00028 0.00000 0.00000 -1.25881 0.19522 -0.55010 0.00000 -0.23412 0.00000 -0.43018 -0.55010 -1.31694 0.00000 0.00000 -1.76616 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5221 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76591 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28849E+00 :EFG002: EFG = -11.41540 *10**21 V / m**2 V20 TOT/SRF= 2.61614 0.00734 V22 TOT/SRF= -3.41754 -0.01249 V22M TOT/SRF= 9.29671 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92797 9.29671 0.00000 -11.41540 0.00000 0.00000 9.29671 1.90711 0.00000 0.00000 8.39454 0.00000 0.00000 0.00000 3.02086 0.00000 0.00000 3.02086 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96316 *10**21 V / m**2 V20 TOT/SRF= 3.43219 0.62767 V22 TOT/SRF= -0.70867 0.09525 V22M TOT/SRF= -0.30575 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69025 -0.30575 0.00000 -2.75339 0.00000 0.00000 -0.30575 -1.27291 0.00000 0.00000 -1.20976 0.00000 0.00000 0.00000 3.96316 0.00000 0.00000 3.96316 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38949 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.80848 *10**21 V / m**2 V20 TOT/SRF= 1.06674 0.16534 V22 TOT/SRF= 1.30111 0.27919 V22M TOT/SRF= -0.53058 0.06379 V21 TOT/SRF= -2.82561 -0.53488 V21M TOT/SRF= -0.81885 0.01566 0.68523 -0.53058 -2.82561 3.80848 0.00000 0.00000 -0.53058 -1.91700 -0.81885 0.00000 -0.96160 0.00000 -2.82561 -0.81885 1.23177 0.00000 0.00000 -2.84687 MAIN DIRECTIONS OF THE EFG -0.8945 -0.7954 0.6972 -0.0601 1.0000 1.0000 1.0000 -0.6514 0.6838 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49502 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.453990541 -1.025196139 -5.356770081 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.769048812 -53.677792058 21.353164648 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.672568629 26.932354806 42.823828890 36.994848322 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457115E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457115E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187561E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187561E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234235E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234235E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193561E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193561E-03 :DEN : DENSITY INTEGRAL = -30184.32774295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92821 -0.92821 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29031 -0.29031 :VZERO:v0,v0c,v0x -1.82707 -0.92821 -0.89886 v5,v5c,v5x -1.82707 -0.92821 -0.89886 :VZERY:v0,v0c,v0x -1.22120 -0.29031 -0.93088 v5,v5c,v5x -1.22120 -0.29031 -0.93088 :VZERX:v0,v0c,v0x -1.87914 -0.96766 -0.91149 v5,v5c,v5x -1.87914 -0.96766 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228116 -4.0226161 -4.0224398 -4.0222581 -2.1128514 :EIG00006: -2.1119336 -2.1118360 -2.1106615 -2.1007935 -2.1005557 :EIG00011: -2.0997075 -2.0994663 -2.0968549 -2.0962996 -2.0952551 :EIG00016: -2.0949527 -1.6363968 -1.6317577 -1.6276777 -1.6244007 :EIG00021: -0.7223501 -0.6818435 -0.6774998 -0.6646827 -0.6567551 :EIG00026: -0.6532549 -0.6304499 -0.6301528 -0.6256711 -0.6224218 :EIG00031: -0.6103769 -0.6081310 -0.4457094 -0.4410443 -0.4370577 :EIG00036: -0.4338198 -0.4214618 -0.4150756 -0.4123257 -0.4095065 :EIG00041: -0.4072634 -0.3813932 -0.3613185 -0.3586911 0.2400038 :EIG00046: 0.2597892 0.2707235 0.2765051 0.3162987 0.3192567 :EIG00051: 0.3225750 0.3490147 0.3503098 0.3521135 0.3617281 :EIG00056: 0.3690094 0.3768467 0.3775774 0.3836990 0.3847190 :EIG00061: 0.3889826 0.3955237 0.4068851 0.4268052 0.4323655 :EIG00066: 0.4505883 0.4593912 0.4721818 0.4787944 0.4810224 :EIG00071: 0.4988519 0.5094513 0.5147604 0.5162775 0.5196219 :EIG00076: 0.5271290 0.5412273 0.5504981 0.5529838 0.5584231 :EIG00081: 0.7171299 0.7287125 0.7309430 0.7435654 0.8044530 :EIG00086: 0.8048059 0.8208659 0.8294995 0.8368769 0.8404034 :EIG00091: 0.8506170 0.8517489 0.8999816 0.9051648 0.9069777 :EIG00096: 0.9136830 0.9151454 0.9201525 0.9217843 0.9252234 :EIG00101: 0.9291628 0.9310090 0.9320508 0.9330930 0.9341392 :EIG00106: 0.9373925 0.9387244 0.9388250 0.9393873 0.9406167 :EIG00111: 0.9432576 0.9444359 0.9454737 0.9481834 0.9486351 :EIG00116: 0.9499579 0.9513986 0.9527308 0.9547253 0.9553622 :EIG00121: 0.9561232 0.9590783 0.9596613 0.9621456 0.9710898 :EIG00126: 0.9937556 1.0072499 1.0137325 1.0159988 1.0207196 :EIG00131: 1.0486385 1.0757709 1.0829868 1.0982433 1.0992399 :EIG00136: 1.1002736 1.1064212 1.1133817 1.1190811 1.1341414 :EIG00141: 1.1368180 1.1606401 1.1944162 1.1991578 1.2131299 :EIG00146: 1.2256934 1.2283554 1.2355985 1.2440906 1.3783194 :EIG00151: 1.4538282 1.4624850 1.5237289 1.5531618 1.5910329 :EIG00156: 1.6538981 1.6833306 1.6872743 1.6936068 1.7096506 :EIG00161: 1.7201046 1.7325311 1.7492220 1.7607343 1.7720902 :EIG00166: 1.7729805 1.7886813 1.8136443 1.8147150 1.8312681 :EIG00171: 1.8375787 1.8764810 1.8909552 1.9086109 1.9132057 :EIG00176: 1.9480052 1.9626903 1.9673261 1.9979834 2.0056709 :EIG00181: 2.0506763 2.0674068 2.0757544 2.1087193 2.1123415 :EIG00186: 2.1399471 2.1451735 2.1517803 2.1595783 2.2357697 :EIG00191: 2.2456556 2.2484887 2.2676359 2.2740082 2.2902187 :EIG00196: 2.3013122 2.3063089 2.3248617 2.3275233 2.4013209 :EIG00201: 2.4089659 2.4188491 2.4373469 2.4658196 2.4814081 :EIG00206: 2.4942461 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4105 0.0330 1.9981 1.9986 1.9984 0.5215 0.4248 0.5007 0.3745 0.5890 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3663 2.3600 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11169 -1.22032 0.18852 -1.30021 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724283 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4555 0.2947 0.4584 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92207 9.28296 1.90360 3.01847 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641953 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3937 3.8932 0.4085 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40641 -0.22441 -0.75919 3.16560 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636680 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8932 0.4115 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48060 -0.60787 -1.50340 1.02280 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930729 :SUM : SUM OF EIGENVALUES = -85.004320773 :XSUM : SUM OF EIGENVALUES = -118.382273308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0999737154 Phidc= 30.4978636415 Eimp-TrlogGimp= -2.89528472999 Tr(Sigma*G)/2-Phidc= -19.3978899261 = 16.8335964013 sum_i Sigma_oo(i)*n(i)/2= 17.4420338293 *n/2= 17.5217995782 :EORB -5.70287495144 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076977708 Ry :2S 001: 2S -43.154864331 Ry :2PP001: 2P* -36.189546718 Ry :2P 001: 2P -35.667888969 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.524549987 0.345833248 -0.394400880 0.000000000 :1S 002: 1S -2844.592417841 Ry :2S 002: 2S -451.578044724 Ry :2PP002: 2P* -425.792149574 Ry :2P 002: 2P -395.426874373 Ry :3S 002: 3S -95.583434810 Ry :3PP002: 3P* -84.717449665 Ry :3P 002: 3P -78.798971195 Ry :3DD002: 3D* -59.777150226 Ry :3D 002: 3D -58.510995813 Ry :4S 002: 4S -18.288250575 Ry :4PP002: 4P* -14.291316440 Ry :4P 002: 4P -13.033406632 Ry :4DD002: 4D* -6.484650086 Ry :4D 002: 4D -6.266478780 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.386054432 31.235076637 -16.629577138 0.000000000 :1S 003: 1S -36.456961932 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.125031326 -15.810517641 -28.311655022 -25.293199153 :1S 004: 1S -36.455251611 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215249 0.000000 9866.114161 9983.329410 :RTO002: 2 491.757117 0.000000 537553.462510 538045.219628 :RTO003: 3 14.967734 0.000000 304.062679 319.030413 :RTO004: 4 14.962410 0.000000 304.064501 319.026911 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2430861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227525 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419535 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366801 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92486 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3196563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321537 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418672 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000672 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001137 :DIS : CHARGE DISTANCE ( 0.0002874 for atom 1 spin 1) 0.0001402 :BIG check (qbig,qrms,qtot) 0.958D-04 0.113D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51002 DISTAN 2.994E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.737E-04 % Step History 1 1.7502E-01 1.4286E+00 1.4431E-02 1.0000E+00 2 1.4826E-01 9.6417E-01 9.4622E-03 1.0000E+00 3 1.3828E-01 8.9698E-01 9.2218E-03 1.0000E+00 4 1.3985E-01 6.7707E-01 1.6995E-02 1.0000E+00 5 1.6844E-01 4.5357E-02 4.5954E-02 1.0000E+00 6 1.5622E-01 9.9990E+00 9.6017E-01 1.0000E+00 7 1.3117E-01 9.8571E-01 8.3554E-02 1.0000E+00 8 1.2056E-01 9.8571E-01 6.9955E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 32 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.386551E+00 0.000000E+00 4.510714E-01 6.017466E+00 8.393964E+00 0.000000E+00 2 4.771292E-03 0.000000E+00 4.670646E-01 1.956674E+00 1.965284E+00 0.000000E+00 3 -2.295973E-03 0.000000E+00 4.633125E-01 2.443699E-02 2.867688E-02 0.000000E+00 4 3.654051E-04 0.000000E+00 4.584744E-01 1.232204E-03 1.191001E-03 0.000000E+00 5 2.612216E-05 0.000000E+00 4.605652E-01 1.139303E-04 1.925953E-04 0.000000E+00 6 -3.935766E-07 0.000000E+00 8.079616E-02 2.940514E-06 4.493122E-06 0.000000E+00 7 1.355009E-06 1.582782E-06 4.809022E-03 2.441228E-05 4.576148E-05 0.000000E+00 8 1.355009E-06 -1.582782E-06 3.326487E-03 4.967997E-05 6.043461E-05 0.000000E+00 :INFO : / 0.253D+01 0.252D+01 :INFO : Ratio Explained 1.743E-06 Expected diagonalization 1.3348E-05 7.3924E-04 :INFO : Singular value 8.439E+00 Weight 1.000E+00 Projections 5.229E-04 -2.927E-04 :INFO : Singular value 1.963E+00 Weight 1.000E+00 Projections -1.586E-04 -8.657E-04 :INFO : Singular value 2.860E-02 Weight 9.993E-01 Projections 8.807E-04 8.433E-04 :INFO : Singular value 1.225E-03 Weight 7.332E-01 Projections 4.799E-04 2.430E-03 :INFO : Singular value 1.927E-04 Weight 6.365E-02 Projections -1.222E-03 9.255E-04 :INFO : Singular value 6.044E-05 Weight 6.641E-03 Projections 9.846E-04 2.736E-04 :INFO : Singular value 4.449E-05 Weight 3.609E-03 Projections -1.788E-03 9.715E-05 :INFO : Singular value 4.482E-06 Weight 3.677E-05 Projections 1.196E-03 -3.550E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 112.74 1.698E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 114.87 2.019E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.142D+00 0.200D+00 0.513D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 4.53 RED 0.274 PRED 0.070 NEXT 0.293 COND 1.05E+00 :INFOA : Angle MSEC to MSR1 Full 3.52 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.190E-04 |PRATT|= 6.112E-04 ANGLE= 35.3 DEGREES :DIRQ : |MSR1|= 1.676E-04 |PRATT|= 1.368E-03 ANGLE= 68.7 DEGREES :DIR : |MSR1|= 3.603E-04 |PRATT|= 1.498E-03 ANGLE= 63.3 DEGREES :MIX : MSR1 REGULARIZATION: 7.39E-04 GREED: 0.142 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3192971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321972 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228714 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418797 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77273292 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.791 -0.679 -5.751 0.000 partial forces :FOR003: 3.ATOM 22.934 -22.443 4.724 0.000 partial forces :FOR004: 4.ATOM 21.708 11.122 14.512 11.702 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.751 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.724 0.000 -22.443 partial forces :FCA004: 4.ATOM 11.122 14.512 11.702 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.751170961 0.000000000 -0.679362891 partial forces :FGL003: 3.ATOM 4.723587510 0.000000000 -22.442715421 partial forces :FGL004: 4.ATOM 11.121837165 14.512173868 11.701649169 partial forces ------- LaVO3.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 2.00030 *10**21 V / m**2 V20 TOT/SRF= -1.14051 -0.02558 V22 TOT/SRF= 0.46326 0.00618 V22M TOT/SRF= -1.25883 -0.04718 V21 TOT/SRF= -0.43019 -0.00653 V21M TOT/SRF= -0.55011 -0.00488 1.12173 -1.25883 -0.43019 2.00030 0.00000 0.00000 -1.25883 0.19522 -0.55011 0.00000 -0.23412 0.00000 -0.43019 -0.55011 -1.31694 0.00000 0.00000 -1.76618 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5221 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76592 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28848E+00 :EFG002: EFG = -11.41547 *10**21 V / m**2 V20 TOT/SRF= 2.61616 0.00735 V22 TOT/SRF= -3.41758 -0.01249 V22M TOT/SRF= 9.29676 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92802 9.29676 0.00000 -11.41547 0.00000 0.00000 9.29676 1.90714 0.00000 0.00000 8.39458 0.00000 0.00000 0.00000 3.02088 0.00000 0.00000 3.02088 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96260 *10**21 V / m**2 V20 TOT/SRF= 3.43171 0.62765 V22 TOT/SRF= -0.70867 0.09525 V22M TOT/SRF= -0.30573 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68996 -0.30573 0.00000 -2.75310 0.00000 0.00000 -0.30573 -1.27263 0.00000 0.00000 -1.20950 0.00000 0.00000 0.00000 3.96260 0.00000 0.00000 3.96260 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38954 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80791 *10**21 V / m**2 V20 TOT/SRF= 1.06662 0.16533 V22 TOT/SRF= 1.30091 0.27918 V22M TOT/SRF= -0.53058 0.06378 V21 TOT/SRF= -2.82518 -0.53486 V21M TOT/SRF= -0.81886 0.01566 0.68510 -0.53058 -2.82518 3.80791 0.00000 0.00000 -0.53058 -1.91673 -0.81886 0.00000 -2.84660 0.00000 -2.82518 -0.81886 1.23163 0.00000 0.00000 -0.96131 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49510 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.468745115 -1.020605185 -5.372665836 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.772687545 -53.682261071 21.351774457 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.677116035 26.934401857 42.828136010 36.996075967 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457125E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457125E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187475E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187475E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234194E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234194E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193517E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193517E-03 :DEN : DENSITY INTEGRAL = -30184.32934115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92820 -0.92820 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29030 -0.29030 :VZERO:v0,v0c,v0x -1.82706 -0.92820 -0.89886 v5,v5c,v5x -1.82706 -0.92820 -0.89886 :VZERY:v0,v0c,v0x -1.22118 -0.29030 -0.93088 v5,v5c,v5x -1.22118 -0.29030 -0.93088 :VZERX:v0,v0c,v0x -1.87913 -0.96765 -0.91148 v5,v5c,v5x -1.87913 -0.96765 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227834 -4.0225879 -4.0224116 -4.0222299 -2.1128252 :EIG00006: -2.1119074 -2.1118097 -2.1106352 -2.1007672 -2.1005294 :EIG00011: -2.0996812 -2.0994399 -2.0968286 -2.0962732 -2.0952287 :EIG00016: -2.0949262 -1.6364059 -1.6317669 -1.6276869 -1.6244099 :EIG00021: -0.7223525 -0.6818448 -0.6775013 -0.6646848 -0.6567566 :EIG00026: -0.6532566 -0.6304509 -0.6301536 -0.6256718 -0.6224224 :EIG00031: -0.6103769 -0.6081310 -0.4457178 -0.4410529 -0.4370666 :EIG00036: -0.4338288 -0.4214713 -0.4150841 -0.4123344 -0.4095150 :EIG00041: -0.4072713 -0.3814003 -0.3613255 -0.3586981 0.2400054 :EIG00046: 0.2597916 0.2707220 0.2765083 0.3163052 0.3192630 :EIG00051: 0.3225815 0.3490139 0.3503081 0.3521124 0.3617277 :EIG00056: 0.3690089 0.3768466 0.3775778 0.3836996 0.3847192 :EIG00061: 0.3889824 0.3955228 0.4068833 0.4268055 0.4323675 :EIG00066: 0.4505873 0.4593894 0.4721799 0.4787925 0.4810206 :EIG00071: 0.4988499 0.5094495 0.5147589 0.5162773 0.5196222 :EIG00076: 0.5271280 0.5412261 0.5504976 0.5529837 0.5584232 :EIG00081: 0.7171450 0.7287286 0.7309591 0.7435827 0.8044689 :EIG00086: 0.8048228 0.8208819 0.8295170 0.8368955 0.8404219 :EIG00091: 0.8506322 0.8517658 0.8999952 0.9051846 0.9069916 :EIG00096: 0.9136789 0.9151444 0.9201452 0.9217787 0.9252164 :EIG00101: 0.9291602 0.9310073 0.9320517 0.9330865 0.9341323 :EIG00106: 0.9373858 0.9387190 0.9388195 0.9393813 0.9406096 :EIG00111: 0.9432558 0.9444303 0.9454675 0.9481771 0.9486291 :EIG00116: 0.9499509 0.9513925 0.9527239 0.9547187 0.9553557 :EIG00121: 0.9561167 0.9590724 0.9596544 0.9621389 0.9710827 :EIG00126: 0.9937493 1.0072657 1.0137260 1.0159919 1.0207135 :EIG00131: 1.0486298 1.0757771 1.0829834 1.0982474 1.0992427 :EIG00136: 1.1002757 1.1064192 1.1133794 1.1190760 1.1341481 :EIG00141: 1.1368194 1.1606368 1.1944070 1.1991483 1.2131228 :EIG00146: 1.2256864 1.2283489 1.2355918 1.2440819 1.3783149 :EIG00151: 1.4538231 1.4624785 1.5237234 1.5531570 1.5910278 :EIG00156: 1.6538993 1.6833274 1.6872691 1.6936014 1.7096487 :EIG00161: 1.7201035 1.7325253 1.7492163 1.7607326 1.7720910 :EIG00166: 1.7729782 1.7886794 1.8136397 1.8147111 1.8312662 :EIG00171: 1.8375758 1.8764776 1.8909520 1.9086076 1.9132046 :EIG00176: 1.9480005 1.9626877 1.9673225 1.9979780 2.0056662 :EIG00181: 2.0506739 2.0674044 2.0757495 2.1087174 2.1123412 :EIG00186: 2.1399402 2.1451727 2.1517782 2.1595752 2.2357641 :EIG00191: 2.2456502 2.2484838 2.2676318 2.2740032 2.2902138 :EIG00196: 2.3013075 2.3063041 2.3248565 2.3275176 2.4013169 :EIG00201: 2.4089623 2.4188451 2.4373439 2.4658132 2.4814041 :EIG00206: 2.4942421 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4105 0.0330 1.9981 1.9986 1.9984 0.5215 0.4248 0.5003 0.3745 0.5893 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3480 0.1517 0.3662 2.3600 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12033 -1.23285 0.19074 -1.31107 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724283 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4555 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92173 9.28279 1.90330 3.01844 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40662 -0.22504 -0.75728 3.16390 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636642 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48017 -0.60851 -1.50249 1.02232 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930456 :SUM : SUM OF EIGENVALUES = -85.004071540 :XSUM : SUM OF EIGENVALUES = -118.377430221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1024925615 Phidc= 30.5128294742 Eimp-TrlogGimp= -2.92342246923 Tr(Sigma*G)/2-Phidc= -19.4103369127 = 16.8345745961 sum_i Sigma_oo(i)*n(i)/2= 17.4441212396 *n/2= 17.5314165161 :EORB -5.70653429832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076941914 Ry :2S 001: 2S -43.154825810 Ry :2PP001: 2P* -36.189508373 Ry :2P 001: 2P -35.667850616 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.511355496 0.342045485 -0.380117521 0.000000000 :1S 002: 1S -2844.592422444 Ry :2S 002: 2S -451.578048603 Ry :2PP002: 2P* -425.792153572 Ry :2P 002: 2P -395.426878327 Ry :3S 002: 3S -95.583438197 Ry :3PP002: 3P* -84.717453069 Ry :3P 002: 3P -78.798974601 Ry :3DD002: 3D* -59.777153642 Ry :3D 002: 3D -58.510999227 Ry :4S 002: 4S -18.288255532 Ry :4PP002: 4P* -14.291321536 Ry :4P 002: 4P -13.033411898 Ry :4DD002: 4D* -6.484655717 Ry :4D 002: 4D -6.266484469 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.382860498 31.230210995 -16.631919259 0.000000000 :1S 003: 1S -36.456952998 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.120035692 -15.808043298 -28.307956388 -25.290763285 :1S 004: 1S -36.455242677 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214950 0.000000 9866.114177 9983.329127 :RTO002: 2 491.755821 0.000000 537553.462328 538045.218149 :RTO003: 3 14.967693 0.000000 304.062670 319.030362 :RTO004: 4 14.962374 0.000000 304.064492 319.026866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2434365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227524 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419078 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92455 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3192971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321972 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228714 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418797 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000497 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000514 :DIS : CHARGE DISTANCE ( 0.0001746 for atom 1 spin 1) 0.0000798 :BIG check (qbig,qrms,qtot) 0.582D-04 0.659D-04 0.798D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50995 DISTAN 1.403E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 2.952E-04 % Step History 1 1.4826E-01 9.6417E-01 9.4622E-03 1.0000E+00 2 1.3828E-01 8.9698E-01 9.2218E-03 1.0000E+00 3 1.3985E-01 6.7707E-01 1.6995E-02 1.0000E+00 4 1.6844E-01 4.5357E-02 4.5954E-02 1.0000E+00 5 1.5622E-01 9.9990E+00 9.6017E-01 1.0000E+00 6 1.3117E-01 9.8571E-01 8.3554E-02 1.0000E+00 7 1.2056E-01 2.7442E-01 6.9955E-02 1.0000E+00 8 1.4249E-01 2.7442E-01 2.9266E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 33 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.878890E+00 0.000000E+00 4.832751E-01 5.006638E+00 6.517880E+00 0.000000E+00 2 -8.039542E-03 0.000000E+00 4.799157E-01 2.926971E+00 3.285135E+00 0.000000E+00 3 2.652099E-03 0.000000E+00 4.745109E-01 6.459237E-02 6.938206E-02 0.000000E+00 4 7.463759E-04 0.000000E+00 4.747806E-01 1.136882E-03 1.161603E-03 0.000000E+00 5 6.689860E-05 0.000000E+00 -5.754517E-02 5.920496E-04 6.599784E-04 0.000000E+00 6 5.426544E-06 0.000000E+00 -2.004905E-02 3.505132E-06 5.627371E-06 0.000000E+00 7 1.844915E-06 0.000000E+00 -1.822888E-02 4.103604E-05 3.170977E-05 0.000000E+00 8 6.523449E-08 0.000000E+00 5.766366E-02 2.454359E-05 6.680704E-05 0.000000E+00 :INFO : / 0.271D+01 0.266D+01 :INFO : Ratio Explained 1.156E-06 Expected diagonalization 4.5274E+00 2.5000E-04 :INFO : Singular value 6.596E+00 Weight 1.000E+00 Projections -1.901E-03 -1.236E-04 :INFO : Singular value 3.255E+00 Weight 1.000E+00 Projections 2.876E-03 5.390E-04 :INFO : Singular value 6.943E-02 Weight 1.000E+00 Projections 1.010E-03 -2.196E-04 :INFO : Singular value 1.260E-03 Weight 9.621E-01 Projections -6.872E-03 1.230E-02 :INFO : Singular value 6.249E-04 Weight 8.620E-01 Projections 6.043E-04 5.711E-03 :INFO : Singular value 6.671E-05 Weight 6.647E-02 Projections -7.517E-04 1.406E-03 :INFO : Singular value 3.157E-05 Weight 1.569E-02 Projections 8.719E-03 -2.953E-04 :INFO : Singular value 5.494E-06 Weight 4.827E-04 Projections -7.012E-03 3.553E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 144.88 3.202E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 142.46 5.992E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.182D+00 0.200D+00 0.429D+00 0.182D+00 :DIRM : MEMORY 8/8 RESCALE 5.60 RED 0.728 PRED 0.293 NEXT 0.350 COND 8.24E-01 :INFOA : Angle MSEC to MSR1 Full 0.98 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.592E-03 |PRATT|= 3.542E-04 ANGLE= 76.4 DEGREES :DIRQ : |MSR1|= 5.224E-04 |PRATT|= 1.080E-03 ANGLE= 107.0 DEGREES :DIR : |MSR1|= 1.676E-03 |PRATT|= 1.137E-03 ANGLE= 91.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.182 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3204599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228270 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77681172 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.793 -0.679 -5.753 0.000 partial forces :FOR003: 3.ATOM 22.943 -22.452 4.720 0.000 partial forces :FOR004: 4.ATOM 21.717 11.126 14.520 11.705 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.753 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.720 0.000 -22.452 partial forces :FCA004: 4.ATOM 11.126 14.520 11.705 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.752783357 0.000000000 -0.678559700 partial forces :FGL003: 3.ATOM 4.719855198 0.000000000 -22.452050076 partial forces :FGL004: 4.ATOM 11.126358559 14.520179622 11.705312682 partial forces ------- LaVO3.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 2.00024 *10**21 V / m**2 V20 TOT/SRF= -1.14047 -0.02558 V22 TOT/SRF= 0.46328 0.00618 V22M TOT/SRF= -1.25879 -0.04717 V21 TOT/SRF= -0.43011 -0.00652 V21M TOT/SRF= -0.55012 -0.00487 1.12173 -1.25879 -0.43011 2.00024 0.00000 0.00000 -1.25879 0.19517 -0.55012 0.00000 -0.23414 0.00000 -0.43011 -0.55012 -1.31690 0.00000 0.00000 -1.76611 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3765 -0.6929 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76589 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41541 *10**21 V / m**2 V20 TOT/SRF= 2.61612 0.00735 V22 TOT/SRF= -3.41733 -0.01249 V22M TOT/SRF= 9.29681 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92775 9.29681 0.00000 -11.41541 0.00000 0.00000 9.29681 1.90692 0.00000 0.00000 8.39457 0.00000 0.00000 0.00000 3.02084 0.00000 0.00000 3.02084 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96441 *10**21 V / m**2 V20 TOT/SRF= 3.43328 0.62773 V22 TOT/SRF= -0.70842 0.09526 V22M TOT/SRF= -0.30563 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69062 -0.30563 0.00000 -2.75374 0.00000 0.00000 -0.30563 -1.27379 0.00000 0.00000 -1.21067 0.00000 0.00000 0.00000 3.96441 0.00000 0.00000 3.96441 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38923 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.80969 *10**21 V / m**2 V20 TOT/SRF= 1.06699 0.16535 V22 TOT/SRF= 1.30158 0.27922 V22M TOT/SRF= -0.53041 0.06379 V21 TOT/SRF= -2.82654 -0.53493 V21M TOT/SRF= -0.81867 0.01567 0.68555 -0.53041 -2.82654 3.80969 0.00000 0.00000 -0.53041 -1.91760 -0.81867 0.00000 -2.84724 0.00000 -2.82654 -0.81867 1.23206 0.00000 0.00000 -0.96245 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49474 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.451320392 -1.028122664 -5.353490245 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.797537515 -53.714034734 21.339114680 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.708785216 26.950357730 42.855110364 37.006884187 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457125E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457125E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187692E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187692E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233924E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233924E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193249E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193249E-03 :DEN : DENSITY INTEGRAL = -30184.32986273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92824 -0.92824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29034 -0.29034 :VZERO:v0,v0c,v0x -1.82711 -0.92824 -0.89887 v5,v5c,v5x -1.82711 -0.92824 -0.89887 :VZERY:v0,v0c,v0x -1.22123 -0.29034 -0.93089 v5,v5c,v5x -1.22123 -0.29034 -0.93089 :VZERX:v0,v0c,v0x -1.87919 -0.96769 -0.91149 v5,v5c,v5x -1.87919 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228771 -4.0226817 -4.0225053 -4.0223237 -2.1129115 :EIG00006: -2.1119939 -2.1118962 -2.1107219 -2.1008550 -2.1006172 :EIG00011: -2.0997691 -2.0995279 -2.0969170 -2.0963617 -2.0953174 :EIG00016: -2.0950150 -1.6363725 -1.6317334 -1.6276534 -1.6243764 :EIG00021: -0.7223335 -0.6818277 -0.6774836 -0.6646657 -0.6567383 :EIG00026: -0.6532382 -0.6304345 -0.6301375 -0.6256554 -0.6224068 :EIG00031: -0.6103620 -0.6081168 -0.4456861 -0.4410199 -0.4370335 :EIG00036: -0.4337954 -0.4214371 -0.4150521 -0.4123021 -0.4094832 :EIG00041: -0.4072401 -0.3813707 -0.3612965 -0.3586691 0.2400102 :EIG00046: 0.2597932 0.2707360 0.2765078 0.3162933 0.3192511 :EIG00051: 0.3225691 0.3490270 0.3503246 0.3521268 0.3617390 :EIG00056: 0.3690205 0.3768576 0.3775880 0.3837084 0.3847303 :EIG00061: 0.3889932 0.3955374 0.4069012 0.4268165 0.4323736 :EIG00066: 0.4506031 0.4594091 0.4721998 0.4788125 0.4810401 :EIG00071: 0.4988704 0.5094693 0.5147777 0.5162914 0.5196347 :EIG00076: 0.5271447 0.5412441 0.5505136 0.5529988 0.5584373 :EIG00081: 0.7170961 0.7286755 0.7309063 0.7435253 0.8044186 :EIG00086: 0.8047695 0.8208321 0.8294612 0.8368351 0.8403623 :EIG00091: 0.8505850 0.8517123 0.8999527 0.9051205 0.9069477 :EIG00096: 0.9136982 0.9151526 0.9201765 0.9218041 0.9252466 :EIG00101: 0.9291748 0.9310193 0.9320544 0.9331152 0.9341623 :EIG00106: 0.9374149 0.9387436 0.9388449 0.9394083 0.9406402 :EIG00111: 0.9432685 0.9444560 0.9454952 0.9482054 0.9486561 :EIG00116: 0.9499815 0.9514203 0.9527544 0.9547483 0.9553850 :EIG00121: 0.9561459 0.9590996 0.9596852 0.9621692 0.9711135 :EIG00126: 0.9937771 1.0072175 1.0137534 1.0160204 1.0207387 :EIG00131: 1.0486635 1.0757601 1.0830006 1.0982386 1.0992393 :EIG00136: 1.1002748 1.1064324 1.1133918 1.1190989 1.1341312 :EIG00141: 1.1368194 1.1606524 1.1944413 1.1991835 1.2131526 :EIG00146: 1.2257161 1.2283765 1.2356203 1.2441155 1.3783370 :EIG00151: 1.4538473 1.4625055 1.5237486 1.5531800 1.5910513 :EIG00156: 1.6538995 1.6833442 1.6872938 1.6936273 1.7096617 :EIG00161: 1.7201139 1.7325514 1.7492416 1.7607448 1.7720980 :EIG00166: 1.7729934 1.7886907 1.8136607 1.8147312 1.8312774 :EIG00171: 1.8375906 1.8764954 1.8909696 1.9086249 1.9132136 :EIG00176: 1.9480216 1.9627010 1.9673393 1.9980004 2.0056864 :EIG00181: 2.0506864 2.0674170 2.0757710 2.1087277 2.1123462 :EIG00186: 2.1399673 2.1451795 2.1517896 2.1595899 2.2357877 :EIG00191: 2.2456737 2.2485047 2.2676509 2.2740255 2.2902357 :EIG00196: 2.3013284 2.3063251 2.3248791 2.3275422 2.4013354 :EIG00201: 2.4089797 2.4188643 2.4373593 2.4658397 2.4814221 :EIG00206: 2.4942610 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4109 0.0330 1.9981 1.9986 1.9984 0.5216 0.4249 0.5004 0.3746 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3476 0.1517 0.3662 2.3604 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12041 -1.23298 0.19079 -1.31120 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4585 0.3628 0.4338 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92163 9.28267 1.90321 3.01843 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641896 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8932 0.4084 0.0114 0.6077 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40754 -0.22499 -0.75847 3.16600 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636635 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4116 0.0114 0.6100 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48071 -0.60843 -1.50353 1.02282 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931562 :SUM : SUM OF EIGENVALUES = -85.004207657 :XSUM : SUM OF EIGENVALUES = -118.378131884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1024925615 Phidc= 30.5128294742 Eimp-TrlogGimp= -2.92342246923 Tr(Sigma*G)/2-Phidc= -19.4103369127 = 16.8345745961 sum_i Sigma_oo(i)*n(i)/2= 17.4441212396 *n/2= 17.5314165161 :EORB -5.70653429832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077047105 Ry :2S 001: 2S -43.154945502 Ry :2PP001: 2P* -36.189626751 Ry :2P 001: 2P -35.667969076 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.523052285 0.348240068 -0.390272402 0.000000000 :1S 002: 1S -2844.592384462 Ry :2S 002: 2S -451.578013034 Ry :2PP002: 2P* -425.792117524 Ry :2P 002: 2P -395.426842450 Ry :3S 002: 3S -95.583406320 Ry :3PP002: 3P* -84.717421009 Ry :3P 002: 3P -78.798942716 Ry :3DD002: 3D* -59.777121292 Ry :3D 002: 3D -58.510966940 Ry :4S 002: 4S -18.288226065 Ry :4PP002: 4P* -14.291292022 Ry :4P 002: 4P -13.033382374 Ry :4DD002: 4D* -6.484626030 Ry :4D 002: 4D -6.266454767 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.401084242 31.253830894 -16.626329119 0.000000000 :1S 003: 1S -36.456945212 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.143952122 -15.819947905 -28.327296297 -25.300559855 :1S 004: 1S -36.455236190 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215585 0.000000 9866.114029 9983.329615 :RTO002: 2 491.749716 0.000000 537553.461650 538045.211366 :RTO003: 3 14.967829 0.000000 304.062670 319.030499 :RTO004: 4 14.962550 0.000000 304.064492 319.027042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2432232 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5327629 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227563 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418956 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92596 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3204599 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228270 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000602 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000622 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000698 :DIS : CHARGE DISTANCE ( 0.0007144 for atom 1 spin 1) 0.0001953 :BIG check (qbig,qrms,qtot) 0.238D-03 0.230D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51023 DISTAN 1.172E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 5.379E-04 % Step History 1 1.3828E-01 8.9698E-01 9.2218E-03 1.0000E+00 2 1.3985E-01 6.7707E-01 1.6995E-02 1.0000E+00 3 1.6844E-01 4.5357E-02 4.5954E-02 1.0000E+00 4 1.5622E-01 9.9990E+00 9.6017E-01 1.0000E+00 5 1.3117E-01 9.8571E-01 8.3554E-02 1.0000E+00 6 1.2056E-01 2.7442E-01 6.9955E-02 1.0000E+00 7 1.4249E-01 7.2759E-01 2.9266E-01 1.0000E+00 8 1.8150E-01 7.2759E-01 3.4997E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 34 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.779904E+00 0.000000E+00 4.843768E-01 7.074423E+00 9.786859E+00 0.000000E+00 2 1.059232E-02 0.000000E+00 4.798039E-01 9.145298E-01 9.896303E-01 0.000000E+00 3 -8.799163E-04 0.000000E+00 4.808763E-01 7.114423E-03 8.871177E-03 0.000000E+00 4 6.073446E-04 0.000000E+00 3.575269E-01 3.258048E-03 4.288297E-03 0.000000E+00 5 7.386151E-05 0.000000E+00 1.080507E-01 5.004655E-04 3.879870E-04 0.000000E+00 6 1.081491E-05 0.000000E+00 1.063261E-01 1.389417E-04 2.231164E-04 0.000000E+00 7 3.412778E-06 0.000000E+00 2.804092E-01 1.013112E-05 1.250994E-05 0.000000E+00 8 9.684803E-07 0.000000E+00 4.929429E-01 2.485484E-05 4.023613E-05 0.000000E+00 :INFO : / 0.241D+01 0.254D+01 :INFO : Ratio Explained 8.550E-07 Expected diagonalization 1.7416E-05 3.5061E-04 :INFO : Singular value 9.805E+00 Weight 1.000E+00 Projections 2.093E-03 -1.359E-03 :INFO : Singular value 9.886E-01 Weight 1.000E+00 Projections 1.654E-03 -1.001E-04 :INFO : Singular value 9.251E-03 Weight 9.986E-01 Projections 1.660E-03 -3.430E-03 :INFO : Singular value 4.129E-03 Weight 9.928E-01 Projections -1.745E-03 4.161E-03 :INFO : Singular value 4.184E-04 Weight 5.874E-01 Projections 3.266E-03 -2.843E-03 :INFO : Singular value 2.109E-04 Weight 2.657E-01 Projections 1.633E-03 6.068E-04 :INFO : Singular value 3.981E-05 Weight 1.273E-02 Projections -3.510E-03 -3.179E-04 :INFO : Singular value 1.234E-05 Weight 1.238E-03 Projections -9.591E-04 -3.539E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 136.98 5.469E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 135.70 1.798E+02 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.148D+00 0.200D+00 0.240D+01 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 5.81 RED 3.195 PRED 0.350 NEXT 0.063 COND 1.22E+00 :INFOA : Angle MSEC to MSR1 Full 2.51 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.834E-04 |PRATT|= 3.069E-03 ANGLE= 11.4 DEGREES :DIRQ : |MSR1|= 4.452E-04 |PRATT|= 1.969E-03 ANGLE= 55.0 DEGREES :DIR : |MSR1|= 1.079E-03 |PRATT|= 3.646E-03 ANGLE= 28.4 DEGREES :MIX : MSR1 REGULARIZATION: 3.51E-04 GREED: 0.148 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3195285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228423 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418855 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77604775 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.784 -0.680 -5.744 0.000 partial forces :FOR003: 3.ATOM 22.949 -22.460 4.713 0.000 partial forces :FOR004: 4.ATOM 21.725 11.130 14.528 11.706 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.744 0.000 -0.680 partial forces :FCA003: 3.ATOM 4.713 0.000 -22.460 partial forces :FCA004: 4.ATOM 11.130 14.528 11.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.743762647 0.000000000 -0.679882596 partial forces :FGL003: 3.ATOM 4.712785561 0.000000000 -22.460203840 partial forces :FGL004: 4.ATOM 11.130409825 14.527814067 11.706324332 partial forces ------- LaVO3.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 2.00052 *10**21 V / m**2 V20 TOT/SRF= -1.14057 -0.02557 V22 TOT/SRF= 0.46336 0.00618 V22M TOT/SRF= -1.25899 -0.04717 V21 TOT/SRF= -0.43014 -0.00652 V21M TOT/SRF= -0.55020 -0.00487 1.12187 -1.25899 -0.43014 2.00052 0.00000 0.00000 -1.25899 0.19515 -0.55020 0.00000 -0.23420 0.00000 -0.43014 -0.55020 -1.31702 0.00000 0.00000 -1.76631 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0147 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76586 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28849E+00 :EFG002: EFG = -11.41554 *10**21 V / m**2 V20 TOT/SRF= 2.61614 0.00735 V22 TOT/SRF= -3.41718 -0.01248 V22M TOT/SRF= 9.29699 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92761 9.29699 0.00000 -11.41554 0.00000 0.00000 9.29699 1.90675 0.00000 0.00000 8.39467 0.00000 0.00000 0.00000 3.02086 0.00000 0.00000 3.02086 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96305 *10**21 V / m**2 V20 TOT/SRF= 3.43210 0.62768 V22 TOT/SRF= -0.70829 0.09526 V22M TOT/SRF= -0.30547 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68982 -0.30547 0.00000 -2.75288 0.00000 0.00000 -0.30547 -1.27323 0.00000 0.00000 -1.21017 0.00000 0.00000 0.00000 3.96305 0.00000 0.00000 3.96305 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38927 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.80829 *10**21 V / m**2 V20 TOT/SRF= 1.06668 0.16533 V22 TOT/SRF= 1.30110 0.27920 V22M TOT/SRF= -0.53033 0.06379 V21 TOT/SRF= -2.82546 -0.53488 V21M TOT/SRF= -0.81859 0.01567 0.68525 -0.53033 -2.82546 3.80829 0.00000 0.00000 -0.53033 -1.91694 -0.81859 0.00000 -2.84643 0.00000 -2.82546 -0.81859 1.23169 0.00000 0.00000 -0.96186 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49486 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.457537402 -1.024071076 -5.360596322 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.810086514 -53.731811186 21.328351306 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.723194150 26.957823185 42.869805036 37.008845831 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457145E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457145E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187482E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187482E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233733E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233733E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193015E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193015E-03 :DEN : DENSITY INTEGRAL = -30184.33390483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92821 -0.92821 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29031 -0.29031 :VZERO:v0,v0c,v0x -1.82707 -0.92821 -0.89886 v5,v5c,v5x -1.82707 -0.92821 -0.89886 :VZERY:v0,v0c,v0x -1.22119 -0.29031 -0.93088 v5,v5c,v5x -1.22119 -0.29031 -0.93088 :VZERX:v0,v0c,v0x -1.87915 -0.96766 -0.91149 v5,v5c,v5x -1.87915 -0.96766 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 195 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 202 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227982 -4.0226027 -4.0224264 -4.0222447 -2.1128378 :EIG00006: -2.1119201 -2.1118224 -2.1106479 -2.1007812 -2.1005434 :EIG00011: -2.0996953 -2.0994539 -2.0968432 -2.0962878 -2.0952435 :EIG00016: -2.0949409 -1.6363997 -1.6317607 -1.6276807 -1.6244038 :EIG00021: -0.7223372 -0.6818281 -0.6774848 -0.6646685 -0.6567395 :EIG00026: -0.6532396 -0.6304338 -0.6301363 -0.6256539 -0.6224049 :EIG00031: -0.6103584 -0.6081128 -0.4457097 -0.4410441 -0.4370591 :EIG00036: -0.4338211 -0.4214646 -0.4150768 -0.4123269 -0.4095078 :EIG00041: -0.4072623 -0.3813897 -0.3613159 -0.3586888 0.2400178 :EIG00046: 0.2598030 0.2707345 0.2765196 0.3163142 0.3192716 :EIG00051: 0.3225901 0.3490277 0.3503230 0.3521273 0.3617404 :EIG00056: 0.3690219 0.3768601 0.3775921 0.3837133 0.3847341 :EIG00061: 0.3889958 0.3955381 0.4068993 0.4268202 0.4323827 :EIG00066: 0.4506037 0.4594074 0.4721983 0.4788104 0.4810388 :EIG00071: 0.4988684 0.5094679 0.5147769 0.5162944 0.5196392 :EIG00076: 0.5271456 0.5412444 0.5505160 0.5530023 0.5584414 :EIG00081: 0.7171394 0.7287213 0.7309520 0.7435745 0.8044637 :EIG00086: 0.8048176 0.8208779 0.8295111 0.8368880 0.8404145 :EIG00091: 0.8506282 0.8517603 0.8999912 0.9051762 0.9069869 :EIG00096: 0.9136861 0.9151489 0.9201534 0.9217861 0.9252247 :EIG00101: 0.9291659 0.9310126 0.9320554 0.9330943 0.9341402 :EIG00106: 0.9373933 0.9387261 0.9388269 0.9393886 0.9406174 :EIG00111: 0.9432610 0.9444372 0.9454747 0.9481848 0.9486367 :EIG00116: 0.9499596 0.9514008 0.9527320 0.9547272 0.9553641 :EIG00121: 0.9561249 0.9590804 0.9596633 0.9621476 0.9710924 :EIG00126: 0.9937591 1.0072626 1.0137360 1.0160014 1.0207223 :EIG00131: 1.0486401 1.0757780 1.0829928 1.0982515 1.0992485 :EIG00136: 1.1002816 1.1064279 1.1133865 1.1190855 1.1341509 :EIG00141: 1.1368241 1.1606440 1.1944159 1.1991572 1.2131336 :EIG00146: 1.2256979 1.2283594 1.2356022 1.2440917 1.3783266 :EIG00151: 1.4538350 1.4624888 1.5237349 1.5531684 1.5910389 :EIG00156: 1.6539047 1.6833373 1.6872813 1.6936143 1.7096581 :EIG00161: 1.7201130 1.7325371 1.7492276 1.7607420 1.7721028 :EIG00166: 1.7729892 1.7886873 1.8136496 1.8147223 1.8312737 :EIG00171: 1.8375839 1.8764878 1.8909622 1.9086173 1.9132124 :EIG00176: 1.9480104 1.9626957 1.9673314 1.9979875 2.0056753 :EIG00181: 2.0506813 2.0674119 2.0757587 2.1087241 2.1123469 :EIG00186: 2.1399494 2.1451786 2.1517851 2.1595825 2.2357736 :EIG00191: 2.2456601 2.2484925 2.2676411 2.2740133 2.2902237 :EIG00196: 2.3013173 2.3063136 2.3248667 2.3275278 2.4013261 :EIG00201: 2.4089717 2.4188552 2.4373531 2.4658237 2.4814131 :EIG00206: 2.4942517 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532431 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4106 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5003 0.3745 0.5893 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3661 2.3601 0.6604 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12031 -1.23283 0.19077 -1.31109 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2946 0.4584 0.3629 0.4337 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92179 9.28275 1.90330 3.01850 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8931 0.4084 0.0114 0.6077 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40680 -0.22506 -0.75741 3.16421 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636596 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6101 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48025 -0.60853 -1.50265 1.02240 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930585 :SUM : SUM OF EIGENVALUES = -85.002725886 :XSUM : SUM OF EIGENVALUES = -118.375167523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1024925615 Phidc= 30.5128294742 Eimp-TrlogGimp= -2.92342246923 Tr(Sigma*G)/2-Phidc= -19.4103369127 = 16.8345745961 sum_i Sigma_oo(i)*n(i)/2= 17.4441212396 *n/2= 17.5314165161 :EORB -5.70653429832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076941232 Ry :2S 001: 2S -43.154835040 Ry :2PP001: 2P* -36.189516392 Ry :2P 001: 2P -35.667858723 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.507866244 0.344468783 -0.373188128 0.000000000 :1S 002: 1S -2844.592406176 Ry :2S 002: 2S -451.578031523 Ry :2PP002: 2P* -425.792136571 Ry :2P 002: 2P -395.426861289 Ry :3S 002: 3S -95.583421590 Ry :3PP002: 3P* -84.717436415 Ry :3P 002: 3P -78.798958045 Ry :3DD002: 3D* -59.777136879 Ry :3D 002: 3D -58.510982488 Ry :4S 002: 4S -18.288244507 Ry :4PP002: 4P* -14.291310807 Ry :4P 002: 4P -13.033401572 Ry :4DD002: 4D* -6.484646079 Ry :4D 002: 4D -6.266474950 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.395275488 31.243978964 -16.632477427 0.000000000 :1S 003: 1S -36.456914555 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.132641931 -15.814952418 -28.319543211 -25.293971308 :1S 004: 1S -36.455203188 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214896 0.000000 9866.114030 9983.328926 :RTO002: 2 491.746504 0.000000 537553.461599 538045.208102 :RTO003: 3 14.967566 0.000000 304.062638 319.030204 :RTO004: 4 14.962277 0.000000 304.064457 319.026734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2436263 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227821 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418581 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92467 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3195285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228423 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418855 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002682 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000420 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000382 :DIS : CHARGE DISTANCE ( 0.0002682 for atom 1 spin 1) 0.0000889 :BIG check (qbig,qrms,qtot) 0.894D-04 0.894D-04 0.889D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51007 DISTAN 3.139E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.373E-04 % Step History 1 1.3985E-01 6.7707E-01 1.6995E-02 1.0000E+00 2 1.6844E-01 4.5357E-02 4.5954E-02 1.0000E+00 3 1.5622E-01 9.9990E+00 9.6017E-01 1.0000E+00 4 1.3117E-01 9.8571E-01 8.3554E-02 1.0000E+00 5 1.2056E-01 2.7442E-01 6.9955E-02 1.0000E+00 6 1.4249E-01 7.2759E-01 2.9266E-01 1.0000E+00 7 1.8150E-01 3.1951E+00 3.4997E-01 1.0000E+00 8 1.4810E-01 3.1951E+00 6.2508E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 35 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.372973E+00 0.000000E+00 4.987944E-01 5.761785E+00 7.951216E+00 0.000000E+00 2 1.879851E-01 0.000000E+00 5.032757E-01 2.019950E+00 2.302776E+00 0.000000E+00 3 -5.545802E-03 0.000000E+00 2.625115E-01 1.882799E-01 2.708023E-01 0.000000E+00 4 2.377907E-03 0.000000E+00 3.690968E-02 2.740065E-02 3.054805E-02 0.000000E+00 5 1.932813E-04 0.000000E+00 3.499991E-02 1.712266E-03 1.699352E-03 0.000000E+00 6 9.200987E-05 0.000000E+00 7.221487E-02 7.651886E-04 9.094991E-04 0.000000E+00 7 1.557817E-05 0.000000E+00 7.440645E-01 2.872634E-05 4.818364E-05 0.000000E+00 8 6.327261E-07 0.000000E+00 4.053212E-01 7.797240E-05 9.270901E-05 0.000000E+00 :INFO : / 0.231D+01 0.243D+01 :INFO : Ratio Explained 1.181E-06 Expected diagonalization 1.1535E-03 2.5868E-04 :INFO : Singular value 8.006E+00 Weight 1.000E+00 Projections 2.388E-03 -5.442E-04 :INFO : Singular value 2.303E+00 Weight 1.000E+00 Projections -6.595E-04 4.017E-04 :INFO : Singular value 2.723E-01 Weight 1.000E+00 Projections -1.431E-04 5.712E-04 :INFO : Singular value 3.024E-02 Weight 9.999E-01 Projections 4.010E-04 3.527E-04 :INFO : Singular value 1.826E-03 Weight 9.803E-01 Projections 3.052E-03 4.056E-03 :INFO : Singular value 8.542E-04 Weight 9.160E-01 Projections -1.968E-03 2.244E-03 :INFO : Singular value 9.504E-05 Weight 1.189E-01 Projections -3.255E-06 1.181E-03 :INFO : Singular value 4.645E-05 Weight 3.124E-02 Projections 2.172E-03 6.589E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 166.24 3.478E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 167.79 7.359E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.162D+00 0.200D+00 0.123D+01 0.162D+00 :DIRM : MEMORY 8/8 RESCALE 6.72 RED 0.384 PRED 0.063 NEXT 0.122 COND 9.85E-01 :INFOA : Angle MSEC to MSR1 Full 164.63 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.341E-05 |PRATT|= 9.512E-04 ANGLE= 154.3 DEGREES :DIRQ : |MSR1|= 2.916E-05 |PRATT|= 1.235E-03 ANGLE= 107.5 DEGREES :DIR : |MSR1|= 9.785E-05 |PRATT|= 1.559E-03 ANGLE= 126.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.59E-04 GREED: 0.162 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3195984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418817 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366158 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77675439 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.774 -0.680 -5.734 0.000 partial forces :FOR003: 3.ATOM 22.973 -22.488 4.696 0.000 partial forces :FOR004: 4.ATOM 21.751 11.143 14.550 11.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.734 0.000 -0.680 partial forces :FCA003: 3.ATOM 4.696 0.000 -22.488 partial forces :FCA004: 4.ATOM 11.143 14.550 11.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.733784450 0.000000000 -0.679602293 partial forces :FGL003: 3.ATOM 4.695873879 0.000000000 -22.487832222 partial forces :FGL004: 4.ATOM 11.142870767 14.550261825 11.714874523 partial forces ------- LaVO3.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 2.00049 *10**21 V / m**2 V20 TOT/SRF= -1.14056 -0.02557 V22 TOT/SRF= 0.46336 0.00618 V22M TOT/SRF= -1.25897 -0.04717 V21 TOT/SRF= -0.43014 -0.00652 V21M TOT/SRF= -0.55020 -0.00487 1.12186 -1.25897 -0.43014 2.00049 0.00000 0.00000 -1.25897 0.19514 -0.55020 0.00000 -0.23420 0.00000 -0.43014 -0.55020 -1.31700 0.00000 0.00000 -1.76630 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0147 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76586 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28849E+00 :EFG002: EFG = -11.41554 *10**21 V / m**2 V20 TOT/SRF= 2.61615 0.00735 V22 TOT/SRF= -3.41718 -0.01248 V22M TOT/SRF= 9.29699 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92762 9.29699 0.00000 -11.41554 0.00000 0.00000 9.29699 1.90675 0.00000 0.00000 8.39467 0.00000 0.00000 0.00000 3.02087 0.00000 0.00000 3.02087 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96317 *10**21 V / m**2 V20 TOT/SRF= 3.43220 0.62768 V22 TOT/SRF= -0.70827 0.09526 V22M TOT/SRF= -0.30546 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68986 -0.30546 0.00000 -2.75292 0.00000 0.00000 -0.30546 -1.27331 0.00000 0.00000 -1.21025 0.00000 0.00000 0.00000 3.96317 0.00000 0.00000 3.96317 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38925 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.80841 *10**21 V / m**2 V20 TOT/SRF= 1.06670 0.16533 V22 TOT/SRF= 1.30114 0.27920 V22M TOT/SRF= -0.53032 0.06379 V21 TOT/SRF= -2.82555 -0.53488 V21M TOT/SRF= -0.81858 0.01567 0.68528 -0.53032 -2.82555 3.80841 0.00000 0.00000 -0.53032 -1.91700 -0.81858 0.00000 -2.84647 0.00000 -2.82555 -0.81858 1.23172 0.00000 0.00000 -0.96194 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49484 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.474349615 -1.023338347 -5.377851089 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.810313145 -53.731613199 21.329464339 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.722773534 26.957613634 42.869162483 37.009029910 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457142E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457142E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187489E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187489E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233716E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233716E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192998E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192998E-03 :DEN : DENSITY INTEGRAL = -30184.33352533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92821 -0.92821 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29031 -0.29031 :VZERO:v0,v0c,v0x -1.82708 -0.92821 -0.89886 v5,v5c,v5x -1.82708 -0.92821 -0.89886 :VZERY:v0,v0c,v0x -1.22119 -0.29031 -0.93088 v5,v5c,v5x -1.22119 -0.29031 -0.93088 :VZERX:v0,v0c,v0x -1.87915 -0.96767 -0.91149 v5,v5c,v5x -1.87915 -0.96767 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 196 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 202 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227984 -4.0226029 -4.0224266 -4.0222450 -2.1128379 :EIG00006: -2.1119202 -2.1118225 -2.1106480 -2.1007814 -2.1005436 :EIG00011: -2.0996955 -2.0994541 -2.0968435 -2.0962880 -2.0952437 :EIG00016: -2.0949412 -1.6363991 -1.6317601 -1.6276802 -1.6244032 :EIG00021: -0.7223376 -0.6818288 -0.6774854 -0.6646690 -0.6567402 :EIG00026: -0.6532403 -0.6304346 -0.6301371 -0.6256548 -0.6224057 :EIG00031: -0.6103594 -0.6081138 -0.4457091 -0.4410435 -0.4370584 :EIG00036: -0.4338204 -0.4214638 -0.4150762 -0.4123262 -0.4095072 :EIG00041: -0.4072618 -0.3813894 -0.3613156 -0.3586885 0.2400172 :EIG00046: 0.2598025 0.2707345 0.2765190 0.3163134 0.3192708 :EIG00051: 0.3225893 0.3490272 0.3503226 0.3521268 0.3617401 :EIG00056: 0.3690216 0.3768597 0.3775915 0.3837128 0.3847335 :EIG00061: 0.3889955 0.3955376 0.4068989 0.4268197 0.4323817 :EIG00066: 0.4506032 0.4594067 0.4721977 0.4788097 0.4810381 :EIG00071: 0.4988677 0.5094673 0.5147762 0.5162935 0.5196383 :EIG00076: 0.5271448 0.5412435 0.5505150 0.5530013 0.5584403 :EIG00081: 0.7171395 0.7287214 0.7309521 0.7435746 0.8044636 :EIG00086: 0.8048175 0.8208778 0.8295110 0.8368879 0.8404144 :EIG00091: 0.8506282 0.8517602 0.8999911 0.9051759 0.9069869 :EIG00096: 0.9136864 0.9151492 0.9201534 0.9217861 0.9252247 :EIG00101: 0.9291658 0.9310126 0.9320553 0.9330943 0.9341401 :EIG00106: 0.9373932 0.9387260 0.9388268 0.9393885 0.9406173 :EIG00111: 0.9432608 0.9444371 0.9454746 0.9481847 0.9486366 :EIG00116: 0.9499594 0.9514007 0.9527319 0.9547271 0.9553640 :EIG00121: 0.9561248 0.9590803 0.9596631 0.9621474 0.9710925 :EIG00126: 0.9937594 1.0072623 1.0137366 1.0160019 1.0207230 :EIG00131: 1.0486410 1.0757782 1.0829933 1.0982517 1.0992486 :EIG00136: 1.1002818 1.1064282 1.1133869 1.1190860 1.1341508 :EIG00141: 1.1368244 1.1606445 1.1944168 1.1991582 1.2131340 :EIG00146: 1.2256983 1.2283599 1.2356027 1.2440925 1.3783269 :EIG00151: 1.4538355 1.4624896 1.5237354 1.5531688 1.5910394 :EIG00156: 1.6539052 1.6833378 1.6872818 1.6936148 1.7096585 :EIG00161: 1.7201133 1.7325378 1.7492282 1.7607424 1.7721025 :EIG00166: 1.7729894 1.7886879 1.8136502 1.8147227 1.8312743 :EIG00171: 1.8375844 1.8764883 1.8909625 1.9086177 1.9132129 :EIG00176: 1.9480112 1.9626964 1.9673322 1.9979884 2.0056762 :EIG00181: 2.0506820 2.0674126 2.0757595 2.1087248 2.1123476 :EIG00186: 2.1399504 2.1451794 2.1517859 2.1595833 2.2357746 :EIG00191: 2.2456609 2.2484934 2.2676418 2.2740141 2.2902245 :EIG00196: 2.3013180 2.3063144 2.3248675 2.3275286 2.4013268 :EIG00201: 2.4089724 2.4188559 2.4373538 2.4658245 2.4814139 :EIG00206: 2.4942524 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532429 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4106 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5003 0.3745 0.5893 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3661 2.3601 0.6604 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12032 -1.23284 0.19078 -1.31110 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2946 0.4584 0.3629 0.4337 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92179 9.28274 1.90329 3.01850 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8931 0.4084 0.0114 0.6077 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40681 -0.22506 -0.75742 3.16424 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636606 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6101 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48026 -0.60853 -1.50266 1.02241 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930586 :SUM : SUM OF EIGENVALUES = -85.002776572 :XSUM : SUM OF EIGENVALUES = -118.375262564 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1024925615 Phidc= 30.5128294742 Eimp-TrlogGimp= -2.92342246923 Tr(Sigma*G)/2-Phidc= -19.4103369127 = 16.8345745961 sum_i Sigma_oo(i)*n(i)/2= 17.4441212396 *n/2= 17.5314165161 :EORB -5.70653429832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076940583 Ry :2S 001: 2S -43.154834869 Ry :2PP001: 2P* -36.189516157 Ry :2P 001: 2P -35.667858493 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.496279284 0.343710612 -0.357989027 0.000000000 :1S 002: 1S -2844.592407966 Ry :2S 002: 2S -451.578033189 Ry :2PP002: 2P* -425.792138257 Ry :2P 002: 2P -395.426862967 Ry :3S 002: 3S -95.583423017 Ry :3PP002: 3P* -84.717437854 Ry :3P 002: 3P -78.798959469 Ry :3DD002: 3D* -59.777138340 Ry :3D 002: 3D -58.510983944 Ry :4S 002: 4S -18.288245392 Ry :4PP002: 4P* -14.291311656 Ry :4P 002: 4P -13.033402376 Ry :4DD002: 4D* -6.484646775 Ry :4D 002: 4D -6.266475630 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.395852982 31.244721933 -16.632310712 0.000000000 :1S 003: 1S -36.456919573 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.133408901 -15.815349039 -28.320080142 -25.294369401 :1S 004: 1S -36.455208060 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214883 0.000000 9866.114023 9983.328907 :RTO002: 2 491.745676 0.000000 537553.461724 538045.207399 :RTO003: 3 14.967629 0.000000 304.062642 319.030271 :RTO004: 4 14.962338 0.000000 304.064461 319.026799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2435756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418687 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92468 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3195984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418817 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366158 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000623 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000188 :DIS : CHARGE DISTANCE ( 0.0002675 for atom 1 spin 1) 0.0000780 :BIG check (qbig,qrms,qtot) 0.892D-04 0.875D-04 0.780D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51008 DISTAN 3.457E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.391E-04 % Step History 1 1.6844E-01 4.5357E-02 4.5954E-02 1.0000E+00 2 1.5622E-01 9.9990E+00 9.6017E-01 1.0000E+00 3 1.3117E-01 9.8571E-01 8.3554E-02 1.0000E+00 4 1.2056E-01 2.7442E-01 6.9955E-02 1.0000E+00 5 1.4249E-01 7.2759E-01 2.9266E-01 1.0000E+00 6 1.8150E-01 3.1951E+00 3.4997E-01 1.0000E+00 7 1.4810E-01 3.8389E-01 6.2508E-02 1.0000E+00 8 1.6240E-01 3.8389E-01 1.2193E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 36 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.691174E+00 0.000000E+00 5.131678E-01 5.673537E+00 8.167943E+00 0.000000E+00 2 1.752334E-01 0.000000E+00 3.178481E-01 1.904259E+00 2.193921E+00 0.000000E+00 3 4.277031E-02 0.000000E+00 4.947957E-02 3.243758E-01 3.985399E-01 0.000000E+00 4 -3.475049E-03 0.000000E+00 4.724203E-02 7.955564E-02 1.272206E-01 0.000000E+00 5 1.833352E-03 0.000000E+00 8.849774E-02 1.676399E-02 1.830640E-02 0.000000E+00 6 1.655351E-04 0.000000E+00 7.887695E-01 9.824211E-04 5.844329E-05 0.000000E+00 7 2.680782E-05 0.000000E+00 3.902892E-01 4.469383E-05 1.185017E-03 0.000000E+00 8 4.039075E-06 0.000000E+00 7.124387E-01 4.811822E-04 5.575710E-04 0.000000E+00 :INFO : / 0.204D+01 0.211D+01 :INFO : Ratio Explained 1.915E-06 Expected diagonalization 2.2791E-04 8.1280E-04 :INFO : Singular value 8.257E+00 Weight 1.000E+00 Projections 4.775E-04 -6.256E-04 :INFO : Singular value 2.192E+00 Weight 1.000E+00 Projections -2.646E-04 -3.836E-04 :INFO : Singular value 3.988E-01 Weight 1.000E+00 Projections 9.821E-04 -1.566E-04 :INFO : Singular value 1.282E-01 Weight 1.000E+00 Projections 2.111E-03 -9.784E-04 :INFO : Singular value 1.801E-02 Weight 9.980E-01 Projections -1.367E-03 -5.381E-04 :INFO : Singular value 1.192E-03 Weight 6.826E-01 Projections 1.613E-05 2.436E-03 :INFO : Singular value 5.556E-04 Weight 3.184E-01 Projections 3.340E-04 -1.166E-04 :INFO : Singular value 5.820E-05 Weight 5.100E-03 Projections -2.679E-04 1.164E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 165.58 3.224E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 168.53 4.967E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.166D+00 0.200D+00 0.133D+01 0.166D+00 :DIRM : MEMORY 8/8 RESCALE 7.59 RED 1.048 PRED 0.122 NEXT 0.113 COND 1.03E+00 :INFOA : Angle MSEC to MSR1 Full 78.53 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.989E-04 |PRATT|= 1.183E-03 ANGLE= 156.1 DEGREES :DIRQ : |MSR1|= 6.809E-05 |PRATT|= 1.241E-03 ANGLE= 109.5 DEGREES :DIR : |MSR1|= 2.102E-04 |PRATT|= 1.715E-03 ANGLE= 132.5 DEGREES :MIX : MSR1 REGULARIZATION: 8.13E-04 GREED: 0.166 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3196611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321516 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228204 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418815 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77675776 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.776 -0.680 -5.736 0.000 partial forces :FOR003: 3.ATOM 22.972 -22.487 4.697 0.000 partial forces :FOR004: 4.ATOM 21.750 11.142 14.549 11.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.736 0.000 -0.680 partial forces :FCA003: 3.ATOM 4.697 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.142 14.549 11.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.735840116 0.000000000 -0.679627735 partial forces :FGL003: 3.ATOM 4.697153627 0.000000000 -22.486891266 partial forces :FGL004: 4.ATOM 11.142264595 14.549082341 11.714660509 partial forces ------- LaVO3.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24379E+00 :EFG001: EFG = 2.00040 *10**21 V / m**2 V20 TOT/SRF= -1.14050 -0.02557 V22 TOT/SRF= 0.46337 0.00618 V22M TOT/SRF= -1.25890 -0.04717 V21 TOT/SRF= -0.43011 -0.00652 V21M TOT/SRF= -0.55018 -0.00487 1.12184 -1.25890 -0.43011 2.00040 0.00000 0.00000 -1.25890 0.19510 -0.55018 0.00000 -0.23418 0.00000 -0.43011 -0.55018 -1.31694 0.00000 0.00000 -1.76622 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6928 1.0000 0.5222 -0.0147 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76587 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28849E+00 :EFG002: EFG = -11.41558 *10**21 V / m**2 V20 TOT/SRF= 2.61615 0.00735 V22 TOT/SRF= -3.41715 -0.01248 V22M TOT/SRF= 9.29704 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92759 9.29704 0.00000 -11.41558 0.00000 0.00000 9.29704 1.90671 0.00000 0.00000 8.39470 0.00000 0.00000 0.00000 3.02088 0.00000 0.00000 3.02088 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96333 *10**21 V / m**2 V20 TOT/SRF= 3.43234 0.62767 V22 TOT/SRF= -0.70817 0.09526 V22M TOT/SRF= -0.30539 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68983 -0.30539 0.00000 -2.75287 0.00000 0.00000 -0.30539 -1.27350 0.00000 0.00000 -1.21046 0.00000 0.00000 0.00000 3.96333 0.00000 0.00000 3.96333 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38917 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.80855 *10**21 V / m**2 V20 TOT/SRF= 1.06673 0.16533 V22 TOT/SRF= 1.30121 0.27920 V22M TOT/SRF= -0.53025 0.06379 V21 TOT/SRF= -2.82565 -0.53488 V21M TOT/SRF= -0.81851 0.01567 0.68533 -0.53025 -2.82565 3.80855 0.00000 0.00000 -0.53025 -1.91709 -0.81851 0.00000 -2.84644 0.00000 -2.82565 -0.81851 1.23176 0.00000 0.00000 -0.96210 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49477 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.519078223 -1.018953424 -5.424201172 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.815609562 -53.737007716 21.330229974 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.726906986 26.959633858 42.872577697 37.010607720 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457139E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457139E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187490E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187490E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233580E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233580E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192850E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192850E-03 :DEN : DENSITY INTEGRAL = -30184.33215634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92822 -0.92822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29031 -0.29031 :VZERO:v0,v0c,v0x -1.82708 -0.92822 -0.89886 v5,v5c,v5x -1.82708 -0.92822 -0.89886 :VZERY:v0,v0c,v0x -1.22119 -0.29031 -0.93088 v5,v5c,v5x -1.22119 -0.29031 -0.93088 :VZERX:v0,v0c,v0x -1.87916 -0.96767 -0.91149 v5,v5c,v5x -1.87916 -0.96767 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227859 -4.0225904 -4.0224141 -4.0222324 -2.1128254 :EIG00006: -2.1119077 -2.1118099 -2.1106355 -2.1007695 -2.1005317 :EIG00011: -2.0996837 -2.0994422 -2.0968319 -2.0962764 -2.0952322 :EIG00016: -2.0949296 -1.6364066 -1.6317677 -1.6276878 -1.6244109 :EIG00021: -0.7223359 -0.6818263 -0.6774831 -0.6646672 -0.6567379 :EIG00026: -0.6532381 -0.6304320 -0.6301343 -0.6256519 -0.6224028 :EIG00031: -0.6103560 -0.6081104 -0.4457137 -0.4410483 -0.4370638 :EIG00036: -0.4338258 -0.4214698 -0.4150814 -0.4123314 -0.4095124 :EIG00041: -0.4072663 -0.3813932 -0.3613196 -0.3586926 0.2400211 :EIG00046: 0.2598066 0.2707374 0.2765235 0.3163188 0.3192760 :EIG00051: 0.3225946 0.3490302 0.3503253 0.3521299 0.3617431 :EIG00056: 0.3690244 0.3768628 0.3775949 0.3837163 0.3847367 :EIG00061: 0.3889987 0.3955406 0.4069016 0.4268232 0.4323857 :EIG00066: 0.4506062 0.4594094 0.4722005 0.4788121 0.4810409 :EIG00071: 0.4988704 0.5094700 0.5147789 0.5162965 0.5196414 :EIG00076: 0.5271475 0.5412462 0.5505179 0.5530044 0.5584435 :EIG00081: 0.7171480 0.7287301 0.7309608 0.7435837 0.8044720 :EIG00086: 0.8048262 0.8208864 0.8295199 0.8368970 0.8404235 :EIG00091: 0.8506358 0.8517686 0.8999972 0.9051852 0.9069929 :EIG00096: 0.9136829 0.9151464 0.9201440 0.9217777 0.9252160 :EIG00101: 0.9291598 0.9310071 0.9320518 0.9330849 0.9341301 :EIG00106: 0.9373834 0.9387177 0.9388178 0.9393791 0.9406075 :EIG00111: 0.9432545 0.9444276 0.9454649 0.9481749 0.9486272 :EIG00116: 0.9499497 0.9513916 0.9527215 0.9547174 0.9553541 :EIG00121: 0.9561149 0.9590713 0.9596535 0.9621375 0.9710855 :EIG00126: 0.9937547 1.0072699 1.0137346 1.0159987 1.0207215 :EIG00131: 1.0486385 1.0757819 1.0829941 1.0982546 1.0992510 :EIG00136: 1.1002839 1.1064287 1.1133872 1.1190852 1.1341548 :EIG00141: 1.1368260 1.1606441 1.1944135 1.1991548 1.2131320 :EIG00146: 1.2256963 1.2283580 1.2356007 1.2440894 1.3783279 :EIG00151: 1.4538361 1.4624900 1.5237358 1.5531696 1.5910402 :EIG00156: 1.6539092 1.6833396 1.6872825 1.6936156 1.7096609 :EIG00161: 1.7201160 1.7325385 1.7492288 1.7607452 1.7721058 :EIG00166: 1.7729914 1.7886905 1.8136512 1.8147241 1.8312765 :EIG00171: 1.8375856 1.8764901 1.8909636 1.9086187 1.9132154 :EIG00176: 1.9480124 1.9626988 1.9673346 1.9979901 2.0056783 :EIG00181: 2.0506842 2.0674149 2.0757606 2.1087274 2.1123508 :EIG00186: 2.1399500 2.1451821 2.1517882 2.1595851 2.2357753 :EIG00191: 2.2456615 2.2484947 2.2676434 2.2740151 2.2902256 :EIG00196: 2.3013196 2.3063158 2.3248692 2.3275294 2.4013288 :EIG00201: 2.4089744 2.4188578 2.4373560 2.4658250 2.4814163 :EIG00206: 2.4942540 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4116 0.0330 1.9981 1.9986 1.9984 0.5218 0.4249 0.5011 0.3745 0.5893 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3476 0.1517 0.3659 2.3611 0.6605 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11036 -1.21847 0.18827 -1.29862 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724353 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4556 0.2946 0.4584 0.3629 0.4337 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92186 9.28247 1.90336 3.01850 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641902 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8932 0.4086 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40635 -0.22469 -0.75810 3.16445 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636635 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48032 -0.60820 -1.50281 1.02249 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.935576 :SUM : SUM OF EIGENVALUES = -84.997878411 :XSUM : SUM OF EIGENVALUES = -118.375719307 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1032306663 Phidc= 30.5067571674 Eimp-TrlogGimp= -2.90844310213 Tr(Sigma*G)/2-Phidc= -19.4035265011 = 16.8349583775 sum_i Sigma_oo(i)*n(i)/2= 17.444959674 *n/2= 17.5283272063 :EORB -5.70453207404 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076919727 Ry :2S 001: 2S -43.154815547 Ry :2PP001: 2P* -36.189496559 Ry :2P 001: 2P -35.667838917 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.462528560 0.339478331 -0.314145081 0.000000000 :1S 002: 1S -2844.592427455 Ry :2S 002: 2S -451.578051073 Ry :2PP002: 2P* -425.792156423 Ry :2P 002: 2P -395.426881028 Ry :3S 002: 3S -95.583438767 Ry :3PP002: 3P* -84.717453710 Ry :3P 002: 3P -78.798975219 Ry :3DD002: 3D* -59.777154355 Ry :3D 002: 3D -58.510999922 Ry :4S 002: 4S -18.288259079 Ry :4PP002: 4P* -14.291325246 Ry :4P 002: 4P -13.033415839 Ry :4DD002: 4D* -6.484659888 Ry :4D 002: 4D -6.266488691 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.397640066 31.246305827 -16.633138443 0.000000000 :1S 003: 1S -36.456915921 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.134747590 -15.816115144 -28.321274508 -25.294730108 :1S 004: 1S -36.455204328 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214889 0.000000 9866.113990 9983.328879 :RTO002: 2 491.759284 0.000000 537553.462369 538045.221653 :RTO003: 3 14.967853 0.000000 304.062640 319.030493 :RTO004: 4 14.962570 0.000000 304.064459 319.027028 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2441062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5334722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228226 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419019 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92997 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3196611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321516 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228204 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418815 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000193 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000235 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000208 :DIS : CHARGE DISTANCE ( 0.0012527 for atom 1 spin 1) 0.0002674 :BIG check (qbig,qrms,qtot) 0.418D-03 0.396D-03 0.267D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51011 DISTAN 2.233E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 8.767E-04 % Step History 1 1.5622E-01 9.9990E+00 9.6017E-01 1.0000E+00 2 1.3117E-01 9.8571E-01 8.3554E-02 1.0000E+00 3 1.2056E-01 2.7442E-01 6.9955E-02 1.0000E+00 4 1.4249E-01 7.2759E-01 2.9266E-01 1.0000E+00 5 1.8150E-01 3.1951E+00 3.4997E-01 1.0000E+00 6 1.4810E-01 3.8389E-01 6.2508E-02 1.0000E+00 7 1.6240E-01 1.0476E+00 1.2193E-01 1.0000E+00 8 1.6580E-01 1.0476E+00 1.1312E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 37 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.270599E-01 0.000000E+00 9.974131E-02 7.261732E+00 7.534956E+00 0.000000E+00 2 -3.647597E-02 0.000000E+00 6.045910E-02 7.286149E-01 7.425154E-01 0.000000E+00 3 1.158364E-03 0.000000E+00 6.212530E-02 7.413905E-03 1.146244E-02 0.000000E+00 4 1.075174E-04 0.000000E+00 8.510984E-02 1.339281E-03 1.562908E-03 0.000000E+00 5 -2.004159E-05 2.817248E-05 1.246452E-01 7.161623E-04 1.137621E-03 0.000000E+00 6 -2.004159E-05 -2.817248E-05 -1.926340E-01 1.053888E-04 1.212577E-04 0.000000E+00 7 1.123725E-05 0.000000E+00 3.238788E-02 2.491181E-05 2.856631E-05 0.000000E+00 8 2.291799E-06 0.000000E+00 1.998859E-02 5.368419E-05 3.869662E-05 0.000000E+00 :INFO : / 0.826D+01 0.222D+02 :INFO : Ratio Explained 6.714E-07 Expected diagonalization 2.5827E+00 2.5000E-04 :INFO : Singular value 7.572E+00 Weight 1.000E+00 Projections -1.212E-03 -3.099E-03 :INFO : Singular value 7.421E-01 Weight 1.000E+00 Projections 6.908E-04 3.067E-04 :INFO : Singular value 1.160E-02 Weight 9.995E-01 Projections 4.910E-03 3.960E-03 :INFO : Singular value 1.663E-03 Weight 9.779E-01 Projections -3.063E-03 -5.863E-03 :INFO : Singular value 1.074E-03 Weight 9.486E-01 Projections -3.848E-03 6.447E-03 :INFO : Singular value 1.214E-04 Weight 1.909E-01 Projections 2.889E-03 6.485E-05 :INFO : Singular value 5.429E-05 Weight 4.503E-02 Projections 3.607E-03 -3.194E-04 :INFO : Singular value 1.991E-05 Weight 6.302E-03 Projections 5.465E-03 1.701E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 33.99 7.736E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 30.55 1.333E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.125D+00 0.200D+00 0.500D+01 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 7.70 RED 4.859 PRED 0.113 NEXT 0.030 COND 9.43E-01 :INFOA : Angle MSEC to MSR1 Full 155.76 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.073E-04 |PRATT|= 7.750E-03 ANGLE= 172.8 DEGREES :DIRQ : |MSR1|= 2.901E-04 |PRATT|= 3.209E-03 ANGLE= 137.8 DEGREES :DIR : |MSR1|= 9.525E-04 |PRATT|= 8.388E-03 ANGLE= 163.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.125 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3201940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228181 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418680 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77044278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.778 -0.679 -5.738 0.000 partial forces :FOR003: 3.ATOM 22.976 -22.491 4.697 0.000 partial forces :FOR004: 4.ATOM 21.753 11.144 14.551 11.716 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.738 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.697 0.000 -22.491 partial forces :FCA004: 4.ATOM 11.144 14.551 11.716 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.738346253 0.000000000 -0.679475093 partial forces :FGL003: 3.ATOM 4.697091531 0.000000000 -22.490701889 partial forces :FGL004: 4.ATOM 11.143518714 14.551303189 11.715877612 partial forces ------- LaVO3.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24377E+00 :EFG001: EFG = 2.00043 *10**21 V / m**2 V20 TOT/SRF= -1.14053 -0.02557 V22 TOT/SRF= 0.46336 0.00617 V22M TOT/SRF= -1.25893 -0.04716 V21 TOT/SRF= -0.43010 -0.00652 V21M TOT/SRF= -0.55019 -0.00487 1.12184 -1.25893 -0.43010 2.00043 0.00000 0.00000 -1.25893 0.19512 -0.55019 0.00000 -0.23420 0.00000 -0.43010 -0.55019 -1.31697 0.00000 0.00000 -1.76623 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0147 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76585 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41551 *10**21 V / m**2 V20 TOT/SRF= 2.61612 0.00735 V22 TOT/SRF= -3.41710 -0.01248 V22M TOT/SRF= 9.29700 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92752 9.29700 0.00000 -11.41551 0.00000 0.00000 9.29700 1.90668 0.00000 0.00000 8.39467 0.00000 0.00000 0.00000 3.02084 0.00000 0.00000 3.02084 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96419 *10**21 V / m**2 V20 TOT/SRF= 3.43309 0.62772 V22 TOT/SRF= -0.70815 0.09526 V22M TOT/SRF= -0.30542 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69025 -0.30542 0.00000 -2.75330 0.00000 0.00000 -0.30542 -1.27394 0.00000 0.00000 -1.21089 0.00000 0.00000 0.00000 3.96419 0.00000 0.00000 3.96419 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38909 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.80942 *10**21 V / m**2 V20 TOT/SRF= 1.06691 0.16534 V22 TOT/SRF= 1.30151 0.27922 V22M TOT/SRF= -0.53024 0.06379 V21 TOT/SRF= -2.82632 -0.53492 V21M TOT/SRF= -0.81849 0.01568 0.68553 -0.53024 -2.82632 3.80942 0.00000 0.00000 -0.53024 -1.91750 -0.81849 0.00000 -2.84686 0.00000 -2.82632 -0.81849 1.23197 0.00000 0.00000 -0.96256 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49464 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.469165672 -1.025291441 -5.372201654 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.823287290 -53.747392094 21.324877401 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.739142843 26.965476522 42.882709112 37.015353300 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457142E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457142E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187613E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187613E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233598E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233598E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192886E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192886E-03 :DEN : DENSITY INTEGRAL = -30184.33314413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228515 -4.0226560 -4.0224797 -4.0222980 -2.1128870 :EIG00006: -2.1119693 -2.1118716 -2.1106973 -2.1008311 -2.1005933 :EIG00011: -2.0997453 -2.0995039 -2.0968934 -2.0963381 -2.0952939 :EIG00016: -2.0949913 -1.6363815 -1.6317426 -1.6276626 -1.6243856 :EIG00021: -0.7223276 -0.6818198 -0.6774761 -0.6646590 -0.6567305 :EIG00026: -0.6532306 -0.6304258 -0.6301285 -0.6256462 -0.6223974 :EIG00031: -0.6103516 -0.6081062 -0.4456924 -0.4410263 -0.4370411 :EIG00036: -0.4338030 -0.4214458 -0.4150594 -0.4123093 -0.4094905 :EIG00041: -0.4072455 -0.3813739 -0.3613004 -0.3586732 0.2400192 :EIG00046: 0.2598028 0.2707416 0.2765180 0.3163062 0.3192637 :EIG00051: 0.3225820 0.3490340 0.3503312 0.3521343 0.3617458 :EIG00056: 0.3690274 0.3768652 0.3775965 0.3837171 0.3847391 :EIG00061: 0.3890009 0.3955452 0.4069083 0.4268251 0.4323845 :EIG00066: 0.4506114 0.4594171 0.4722082 0.4788202 0.4810485 :EIG00071: 0.4988786 0.5094778 0.5147862 0.5163010 0.5196449 :EIG00076: 0.5271537 0.5412531 0.5505235 0.5530093 0.5584479 :EIG00081: 0.7171113 0.7286910 0.7309218 0.7435417 0.8044348 :EIG00086: 0.8047870 0.8208491 0.8294791 0.8368534 0.8403804 :EIG00091: 0.8506009 0.8517295 0.8999666 0.9051395 0.9069615 :EIG00096: 0.9136959 0.9151525 0.9201694 0.9217988 0.9252402 :EIG00101: 0.9291727 0.9310180 0.9320555 0.9331088 0.9341554 :EIG00106: 0.9374080 0.9387383 0.9388395 0.9394021 0.9406330 :EIG00111: 0.9432666 0.9444500 0.9454886 0.9481990 0.9486502 :EIG00116: 0.9499750 0.9514147 0.9527474 0.9547421 0.9553788 :EIG00121: 0.9561396 0.9590940 0.9596789 0.9621629 0.9711083 :EIG00126: 0.9937736 1.0072346 1.0137507 1.0160166 1.0207359 :EIG00131: 1.0486585 1.0757678 1.0830017 1.0982458 1.0992458 :EIG00136: 1.1002803 1.1064346 1.1133928 1.1190978 1.1341406 :EIG00141: 1.1368235 1.1606521 1.1944347 1.1991766 1.2131497 :EIG00146: 1.2257139 1.2283742 1.2356177 1.2441101 1.3783383 :EIG00151: 1.4538480 1.4625035 1.5237484 1.5531806 1.5910514 :EIG00156: 1.6539042 1.6833461 1.6872945 1.6936282 1.7096647 :EIG00161: 1.7201181 1.7325511 1.7492411 1.7607483 1.7721056 :EIG00166: 1.7729969 1.7886931 1.8136608 1.8147329 1.8312794 :EIG00171: 1.8375916 1.8764971 1.8909713 1.9086263 1.9132168 :EIG00176: 1.9480217 1.9627026 1.9673403 1.9979997 2.0056862 :EIG00181: 2.0506878 2.0674184 2.0757703 2.1087294 2.1123492 :EIG00186: 2.1399642 2.1451820 2.1517911 2.1595903 2.2357864 :EIG00191: 2.2456727 2.2485037 2.2676513 2.2740253 2.2902355 :EIG00196: 2.3013285 2.3063249 2.3248789 2.3275412 2.4013360 :EIG00201: 2.4089810 2.4188655 2.4373612 2.4658381 2.4814228 :EIG00206: 2.4942618 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4119 0.0330 1.9981 1.9986 1.9984 0.5218 0.4249 0.5012 0.3746 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3473 0.1517 0.3660 2.3614 0.6605 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11039 -1.21854 0.18829 -1.29868 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724335 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4556 0.2946 0.4585 0.3629 0.4338 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92177 9.28240 1.90335 3.01841 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8931 0.4086 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40698 -0.22465 -0.75893 3.16591 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636608 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4115 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48069 -0.60813 -1.50353 1.02284 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.936388 :SUM : SUM OF EIGENVALUES = -84.998495231 :XSUM : SUM OF EIGENVALUES = -118.377176074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1032306663 Phidc= 30.5067571674 Eimp-TrlogGimp= -2.90844310213 Tr(Sigma*G)/2-Phidc= -19.4035265011 = 16.8349583775 sum_i Sigma_oo(i)*n(i)/2= 17.444959674 *n/2= 17.5283272063 :EORB -5.70453207404 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077000933 Ry :2S 001: 2S -43.154902922 Ry :2PP001: 2P* -36.189583529 Ry :2P 001: 2P -35.667925907 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.499565376 0.345370607 -0.360949732 0.000000000 :1S 002: 1S -2844.592390562 Ry :2S 002: 2S -451.578016977 Ry :2PP002: 2P* -425.792121820 Ry :2P 002: 2P -395.426846612 Ry :3S 002: 3S -95.583408352 Ry :3PP002: 3P* -84.717423115 Ry :3P 002: 3P -78.798944793 Ry :3DD002: 3D* -59.777123491 Ry :3D 002: 3D -58.510969120 Ry :4S 002: 4S -18.288231013 Ry :4PP002: 4P* -14.291297206 Ry :4P 002: 4P -13.033387855 Ry :4DD002: 4D* -6.484632050 Ry :4D 002: 4D -6.266460877 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.405908473 31.257789720 -16.629159228 0.000000000 :1S 003: 1S -36.456914687 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.146767603 -15.821815317 -28.330721490 -25.300135654 :1S 004: 1S -36.455203687 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215590 0.000000 9866.113947 9983.329537 :RTO002: 2 491.749279 0.000000 537553.461545 538045.210824 :RTO003: 3 14.967676 0.000000 304.062643 319.030319 :RTO004: 4 14.962398 0.000000 304.064461 319.026859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2440079 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5337692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228044 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418745 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366081 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93066 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3201940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228181 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418680 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000096 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000081 :DIS : CHARGE DISTANCE ( 0.0016283 for atom 1 spin 1) 0.0003383 :BIG check (qbig,qrms,qtot) 0.543D-03 0.515D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51022 DISTAN 2.776E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.093E-03 % Step History 1 1.3117E-01 9.8571E-01 8.3554E-02 1.0000E+00 2 1.2056E-01 2.7442E-01 6.9955E-02 1.0000E+00 3 1.4249E-01 7.2759E-01 2.9266E-01 1.0000E+00 4 1.8150E-01 3.1951E+00 3.4997E-01 1.0000E+00 5 1.4810E-01 3.8389E-01 6.2508E-02 1.0000E+00 6 1.6240E-01 1.0476E+00 1.2193E-01 1.0000E+00 7 1.6580E-01 4.8592E+00 1.1312E-01 1.0000E+00 8 1.2492E-01 4.8592E+00 2.9997E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 38 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.215435E+00 0.000000E+00 1.124369E-01 7.482847E+00 8.696550E+00 0.000000E+00 2 4.362988E-03 0.000000E+00 1.154563E-01 5.035309E-01 5.072591E-01 0.000000E+00 3 -1.498027E-03 0.000000E+00 1.622674E-01 9.067927E-03 1.017531E-02 0.000000E+00 4 6.754267E-04 0.000000E+00 1.854895E-01 4.002404E-03 4.616378E-03 0.000000E+00 5 1.059136E-04 0.000000E+00 -1.872473E-02 4.458549E-04 3.589285E-04 0.000000E+00 6 4.653987E-07 6.746052E-07 1.187952E-01 1.953279E-06 2.714001E-06 0.000000E+00 7 4.653987E-07 -6.746052E-07 1.097260E-01 3.405377E-05 6.075621E-05 0.000000E+00 8 1.055516E-05 0.000000E+00 4.336466E-01 6.990160E-05 7.006186E-05 0.000000E+00 :INFO : / 0.483D+01 0.616D+01 :INFO : Ratio Explained 3.779E-07 Expected diagonalization 6.1379E-06 3.2944E-04 :INFO : Singular value 8.745E+00 Weight 1.000E+00 Projections 6.406E-04 -3.647E-03 :INFO : Singular value 5.072E-01 Weight 1.000E+00 Projections 8.341E-04 8.156E-04 :INFO : Singular value 1.050E-02 Weight 9.990E-01 Projections -8.997E-04 3.761E-03 :INFO : Singular value 5.027E-03 Weight 9.957E-01 Projections 6.833E-04 -2.032E-03 :INFO : Singular value 3.328E-04 Weight 5.051E-01 Projections -4.493E-04 5.019E-04 :INFO : Singular value 7.544E-05 Weight 4.983E-02 Projections 3.570E-03 -2.548E-04 :INFO : Singular value 5.395E-05 Weight 2.612E-02 Projections 3.108E-03 -1.613E-04 :INFO : Singular value 2.710E-06 Weight 6.766E-05 Projections 2.756E-03 2.225E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 109.19 3.032E+02 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 10.85 4.728E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.15 :INFO : Bounds 0.974D-01 0.200D+00 0.150D+02 0.974D-01 :DIRM : MEMORY 8/8 RESCALE 7.33 RED 1.244 PRED 0.030 NEXT 0.010 COND 1.09E+00 :INFOA : Angle MSEC to MSR1 Full 0.30 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.162E-03 |PRATT|= 9.182E-03 ANGLE= 6.3 DEGREES :DIRQ : |MSR1|= 6.558E-04 |PRATT|= 4.001E-03 ANGLE= 44.6 DEGREES :DIR : |MSR1|= 2.259E-03 |PRATT|= 1.002E-02 ANGLE= 17.3 DEGREES :MIX : MSR1 REGULARIZATION: 3.29E-04 GREED: 0.097 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3189031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419013 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76985061 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.773 -0.680 -5.733 0.000 partial forces :FOR003: 3.ATOM 22.975 -22.490 4.696 0.000 partial forces :FOR004: 4.ATOM 21.753 11.144 14.552 11.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.733 0.000 -0.680 partial forces :FCA003: 3.ATOM 4.696 0.000 -22.490 partial forces :FCA004: 4.ATOM 11.144 14.552 11.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.733151386 0.000000000 -0.679920834 partial forces :FGL003: 3.ATOM 4.695718173 0.000000000 -22.489602374 partial forces :FGL004: 4.ATOM 11.143661205 14.551987622 11.715217646 partial forces ------- LaVO3.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24380E+00 :EFG001: EFG = 2.00039 *10**21 V / m**2 V20 TOT/SRF= -1.14050 -0.02557 V22 TOT/SRF= 0.46336 0.00618 V22M TOT/SRF= -1.25890 -0.04717 V21 TOT/SRF= -0.43015 -0.00652 V21M TOT/SRF= -0.55018 -0.00487 1.12182 -1.25890 -0.43015 2.00039 0.00000 0.00000 -1.25890 0.19511 -0.55018 0.00000 -0.23416 0.00000 -0.43015 -0.55018 -1.31693 0.00000 0.00000 -1.76623 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76589 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28846E+00 :EFG002: EFG = -11.41562 *10**21 V / m**2 V20 TOT/SRF= 2.61619 0.00735 V22 TOT/SRF= -3.41727 -0.01249 V22M TOT/SRF= 9.29702 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92773 9.29702 0.00000 -11.41562 0.00000 0.00000 9.29702 1.90681 0.00000 0.00000 8.39471 0.00000 0.00000 0.00000 3.02092 0.00000 0.00000 3.02092 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96202 *10**21 V / m**2 V20 TOT/SRF= 3.43121 0.62762 V22 TOT/SRF= -0.70831 0.09526 V22M TOT/SRF= -0.30544 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68932 -0.30544 0.00000 -2.75237 0.00000 0.00000 -0.30544 -1.27271 0.00000 0.00000 -1.20965 0.00000 0.00000 0.00000 3.96202 0.00000 0.00000 3.96202 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38938 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80726 *10**21 V / m**2 V20 TOT/SRF= 1.06646 0.16532 V22 TOT/SRF= 1.30073 0.27917 V22M TOT/SRF= -0.53035 0.06379 V21 TOT/SRF= -2.82466 -0.53483 V21M TOT/SRF= -0.81863 0.01567 0.68501 -0.53035 -2.82466 3.80726 0.00000 0.00000 -0.53035 -1.91646 -0.81863 0.00000 -2.84595 0.00000 -2.82466 -0.81863 1.23144 0.00000 0.00000 -0.96131 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49501 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.539603612 -1.012959900 -5.446202385 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.800428629 -53.718039959 21.336863233 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.707227656 26.950147195 42.856240003 37.003089861 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457141E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457141E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187332E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187332E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233686E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233686E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192945E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192945E-03 :DEN : DENSITY INTEGRAL = -30184.33185690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92819 -0.92819 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82705 -0.92819 -0.89886 v5,v5c,v5x -1.82705 -0.92819 -0.89886 :VZERY:v0,v0c,v0x -1.22115 -0.29028 -0.93087 v5,v5c,v5x -1.22115 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87912 -0.96764 -0.91148 v5,v5c,v5x -1.87912 -0.96764 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 182 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 209 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227143 -4.0225188 -4.0223425 -4.0221608 -2.1127588 :EIG00006: -2.1118410 -2.1117433 -2.1105686 -2.1007024 -2.1004646 :EIG00011: -2.0996165 -2.0993749 -2.0967647 -2.0962091 -2.0951647 :EIG00016: -2.0948621 -1.6364330 -1.6317941 -1.6277144 -1.6244375 :EIG00021: -0.7223474 -0.6818360 -0.6774933 -0.6646786 -0.6567485 :EIG00026: -0.6532489 -0.6304412 -0.6301432 -0.6256607 -0.6224113 :EIG00031: -0.6103636 -0.6081176 -0.4457374 -0.4410730 -0.4370888 :EIG00036: -0.4338512 -0.4214961 -0.4151056 -0.4123559 -0.4095365 :EIG00041: -0.4072895 -0.3814150 -0.3613410 -0.3587142 0.2400208 :EIG00046: 0.2598085 0.2707298 0.2765272 0.3163308 0.3192878 :EIG00051: 0.3226068 0.3490233 0.3503161 0.3521223 0.3617375 :EIG00056: 0.3690186 0.3768575 0.3775905 0.3837129 0.3847316 :EIG00061: 0.3889935 0.3955329 0.4068913 0.4268183 0.4323847 :EIG00066: 0.4505977 0.4593980 0.4721890 0.4788005 0.4810297 :EIG00071: 0.4988584 0.5094585 0.5147681 0.5162892 0.5196353 :EIG00076: 0.5271382 0.5412360 0.5505092 0.5529966 0.5584363 :EIG00081: 0.7171867 0.7287717 0.7310023 0.7436285 0.8045115 :EIG00086: 0.8048681 0.8209259 0.8295635 0.8369439 0.8404697 :EIG00091: 0.8506729 0.8518104 0.9000301 0.9052347 0.9070267 :EIG00096: 0.9136688 0.9151402 0.9201187 0.9217571 0.9251918 :EIG00101: 0.9291473 0.9309968 0.9320497 0.9330615 0.9341055 :EIG00106: 0.9373595 0.9386976 0.9387971 0.9393568 0.9405826 :EIG00111: 0.9432437 0.9444062 0.9454421 0.9481517 0.9486051 :EIG00116: 0.9499248 0.9513690 0.9526965 0.9546934 0.9553301 :EIG00121: 0.9560910 0.9590492 0.9596285 0.9621128 0.9710617 :EIG00126: 0.9937340 1.0073077 1.0137153 1.0159781 1.0207040 :EIG00131: 1.0486146 1.0757961 1.0829833 1.0982620 1.0992552 :EIG00136: 1.1002868 1.1064204 1.1133795 1.1190694 1.1341691 :EIG00141: 1.1368274 1.1606337 1.1943887 1.1991292 1.2131110 :EIG00146: 1.2256754 1.2283385 1.2355804 1.2440650 1.3783139 :EIG00151: 1.4538204 1.4624722 1.5237192 1.5531548 1.5910250 :EIG00156: 1.6539119 1.6833297 1.6872664 1.6935988 1.7096540 :EIG00161: 1.7201110 1.7325215 1.7492124 1.7607390 1.7721037 :EIG00166: 1.7729827 1.7886847 1.8136379 1.8147117 1.8312707 :EIG00171: 1.8375766 1.8764793 1.8909528 1.9086080 1.9132113 :EIG00176: 1.9479992 1.9626916 1.9673248 1.9979761 2.0056660 :EIG00181: 2.0506773 2.0674080 2.0757470 2.1087222 2.1123497 :EIG00186: 2.1399316 2.1451794 2.1517821 2.1595764 2.2357600 :EIG00191: 2.2456463 2.2484816 2.2676317 2.2740009 2.2902118 :EIG00196: 2.3013066 2.3063026 2.3248550 2.3275133 2.4013176 :EIG00201: 2.4089641 2.4188462 2.4373472 2.4658075 2.4814057 :EIG00206: 2.4942425 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4113 0.0330 1.9981 1.9986 1.9984 0.5217 0.4248 0.5011 0.3745 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3474 0.1517 0.3660 2.3608 0.6605 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11031 -1.21839 0.18823 -1.29855 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4556 0.2946 0.4584 0.3629 0.4337 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92188 9.28246 1.90340 3.01848 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8932 0.4086 0.0114 0.6079 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40566 -0.22474 -0.75720 3.16285 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636641 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47992 -0.60827 -1.50202 1.02211 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.934710 :SUM : SUM OF EIGENVALUES = -84.997453031 :XSUM : SUM OF EIGENVALUES = -118.374592373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1032306663 Phidc= 30.5067571674 Eimp-TrlogGimp= -2.90844310213 Tr(Sigma*G)/2-Phidc= -19.4035265011 = 16.8349583775 sum_i Sigma_oo(i)*n(i)/2= 17.444959674 *n/2= 17.5283272063 :EORB -5.70453207404 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076837327 Ry :2S 001: 2S -43.154723428 Ry :2PP001: 2P* -36.189405272 Ry :2P 001: 2P -35.667747579 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.447580960 0.334336501 -0.297569858 0.000000000 :1S 002: 1S -2844.592458635 Ry :2S 002: 2S -451.578080117 Ry :2PP002: 2P* -425.792185867 Ry :2P 002: 2P -395.426910327 Ry :3S 002: 3S -95.583465047 Ry :3PP002: 3P* -84.717480125 Ry :3P 002: 3P -78.799001512 Ry :3DD002: 3D* -59.777180965 Ry :3D 002: 3D -58.511026487 Ry :4S 002: 4S -18.288284108 Ry :4PP002: 4P* -14.291350326 Ry :4P 002: 4P -13.033440952 Ry :4DD002: 4D* -6.484685115 Ry :4D 002: 4D -6.266513930 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.385011144 31.229748346 -16.637362528 0.000000000 :1S 003: 1S -36.456917182 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.117847906 -15.807880012 -28.307830626 -25.287448887 :1S 004: 1S -36.455205118 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214370 0.000000 9866.114083 9983.328454 :RTO002: 2 491.754618 0.000000 537553.462846 538045.217464 :RTO003: 3 14.967780 0.000000 304.062636 319.030416 :RTO004: 4 14.962485 0.000000 304.064455 319.026940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2442613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5331460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229277 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419087 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366406 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92932 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3189031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419013 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008450 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000586 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000057 :DIS : CHARGE DISTANCE ( 0.0008450 for atom 1 spin 1) 0.0001849 :BIG check (qbig,qrms,qtot) 0.282D-03 0.268D-03 0.185D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50993 DISTAN 1.566E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 6.537E-04 % Step History 1 1.2056E-01 2.7442E-01 6.9955E-02 1.0000E+00 2 1.4249E-01 7.2759E-01 2.9266E-01 1.0000E+00 3 1.8150E-01 3.1951E+00 3.4997E-01 1.0000E+00 4 1.4810E-01 3.8389E-01 6.2508E-02 1.0000E+00 5 1.6240E-01 1.0476E+00 1.2193E-01 1.0000E+00 6 1.6580E-01 4.8592E+00 1.1312E-01 1.0000E+00 7 1.2492E-01 1.2442E+00 2.9997E-02 1.0000E+00 8 9.7361E-02 1.2442E+00 9.9933E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 39 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.657510E-01 0.000000E+00 -5.218117E-02 6.464187E+00 6.318323E+00 0.000000E+00 2 -1.911057E-01 0.000000E+00 -1.526315E-01 1.476252E+00 1.687771E+00 0.000000E+00 3 2.958145E-03 0.000000E+00 -4.050567E-02 4.716649E-02 6.028791E-02 0.000000E+00 4 3.657944E-04 5.226149E-04 -3.215753E-01 9.766891E-03 8.466554E-03 0.000000E+00 5 3.657944E-04 -5.226149E-04 -1.698162E-01 1.580792E-03 2.755536E-03 0.000000E+00 6 3.609562E-07 0.000000E+00 -1.855896E-01 8.545894E-04 6.037405E-04 0.000000E+00 7 2.668756E-05 0.000000E+00 5.227486E-01 1.865909E-04 2.023691E-04 0.000000E+00 8 5.448184E-05 0.000000E+00 4.779674E-01 5.553030E-06 6.613407E-06 0.000000E+00 :INFO : / 0.251D+01 0.243D+02 :INFO : Ratio Explained 2.861E-07 Expected diagonalization 4.1125E+00 2.5000E-04 :INFO : Singular value 6.862E+00 Weight 1.000E+00 Projections 9.862E-04 -1.995E-03 :INFO : Singular value 1.623E+00 Weight 1.000E+00 Projections -3.753E-04 -1.738E-04 :INFO : Singular value 5.909E-02 Weight 1.000E+00 Projections -8.520E-05 -1.121E-03 :INFO : Singular value 1.027E-02 Weight 9.994E-01 Projections 6.852E-05 2.529E-04 :INFO : Singular value 2.587E-03 Weight 9.907E-01 Projections 1.261E-03 -3.141E-03 :INFO : Singular value 5.235E-04 Weight 8.143E-01 Projections 2.151E-03 -4.936E-04 :INFO : Singular value 2.003E-04 Weight 3.909E-01 Projections 1.080E-03 -5.886E-04 :INFO : Singular value 6.611E-06 Weight 6.989E-04 Projections -2.698E-03 -6.504E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 146.00 1.554E+02 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 2.26 4.727E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.85 :INFO : Bounds 0.104D+00 0.200D+00 0.110D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 6.38 RED 0.571 PRED 0.010 NEXT 0.014 COND 8.57E-01 :INFOA : Angle MSEC to MSR1 Full 109.11 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.644E-05 |PRATT|= 4.506E-03 ANGLE= 135.4 DEGREES :DIRQ : |MSR1|= 3.436E-05 |PRATT|= 2.393E-03 ANGLE= 136.5 DEGREES :DIR : |MSR1|= 4.335E-05 |PRATT|= 5.102E-03 ANGLE= 130.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.104 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3189312 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228460 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418995 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77105657 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.784 -0.679 -5.744 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.488 4.700 0.000 partial forces :FOR004: 4.ATOM 21.750 11.142 14.548 11.716 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.744 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.700 0.000 -22.488 partial forces :FCA004: 4.ATOM 11.142 14.548 11.716 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.743772243 0.000000000 -0.678623399 partial forces :FGL003: 3.ATOM 4.699500705 0.000000000 -22.488291613 partial forces :FGL004: 4.ATOM 11.142267183 14.548409377 11.715640974 partial forces ------- LaVO3.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24380E+00 :EFG001: EFG = 2.00040 *10**21 V / m**2 V20 TOT/SRF= -1.14050 -0.02557 V22 TOT/SRF= 0.46335 0.00618 V22M TOT/SRF= -1.25890 -0.04717 V21 TOT/SRF= -0.43015 -0.00652 V21M TOT/SRF= -0.55018 -0.00487 1.12182 -1.25890 -0.43015 2.00040 0.00000 0.00000 -1.25890 0.19512 -0.55018 0.00000 -0.23416 0.00000 -0.43015 -0.55018 -1.31694 0.00000 0.00000 -1.76624 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76589 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28846E+00 :EFG002: EFG = -11.41560 *10**21 V / m**2 V20 TOT/SRF= 2.61618 0.00735 V22 TOT/SRF= -3.41729 -0.01249 V22M TOT/SRF= 9.29699 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92774 9.29699 0.00000 -11.41560 0.00000 0.00000 9.29699 1.90683 0.00000 0.00000 8.39469 0.00000 0.00000 0.00000 3.02091 0.00000 0.00000 3.02091 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96205 *10**21 V / m**2 V20 TOT/SRF= 3.43124 0.62762 V22 TOT/SRF= -0.70834 0.09526 V22M TOT/SRF= -0.30547 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68937 -0.30547 0.00000 -2.75243 0.00000 0.00000 -0.30547 -1.27268 0.00000 0.00000 -1.20962 0.00000 0.00000 0.00000 3.96205 0.00000 0.00000 3.96205 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38940 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80729 *10**21 V / m**2 V20 TOT/SRF= 1.06647 0.16532 V22 TOT/SRF= 1.30074 0.27918 V22M TOT/SRF= -0.53037 0.06379 V21 TOT/SRF= -2.82468 -0.53483 V21M TOT/SRF= -0.81865 0.01567 0.68501 -0.53037 -2.82468 3.80729 0.00000 0.00000 -0.53037 -1.91647 -0.81865 0.00000 -2.84600 0.00000 -2.82468 -0.81865 1.23145 0.00000 0.00000 -0.96129 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49502 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.527280519 -1.014025568 -5.433468698 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.799790983 -53.717497987 21.336500363 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.707253812 26.950143727 42.856133659 37.003259878 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457142E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457142E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187338E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187338E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233725E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233725E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192990E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192990E-03 :DEN : DENSITY INTEGRAL = -30184.33244207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92819 -0.92819 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82705 -0.92819 -0.89886 v5,v5c,v5x -1.82705 -0.92819 -0.89886 :VZERY:v0,v0c,v0x -1.22116 -0.29028 -0.93087 v5,v5c,v5x -1.22116 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87912 -0.96764 -0.91148 v5,v5c,v5x -1.87912 -0.96764 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227233 -4.0225278 -4.0223515 -4.0221698 -2.1127675 :EIG00006: -2.1118496 -2.1117519 -2.1105773 -2.1007109 -2.1004731 :EIG00011: -2.0996250 -2.0993834 -2.0967731 -2.0962175 -2.0951731 :EIG00016: -2.0948706 -1.6364281 -1.6317892 -1.6277094 -1.6244325 :EIG00021: -0.7223477 -0.6818367 -0.6774939 -0.6646789 -0.6567490 :EIG00026: -0.6532494 -0.6304420 -0.6301442 -0.6256617 -0.6224123 :EIG00031: -0.6103648 -0.6081189 -0.4457339 -0.4410693 -0.4370849 :EIG00036: -0.4338472 -0.4214918 -0.4151018 -0.4123521 -0.4095327 :EIG00041: -0.4072861 -0.3814121 -0.3613380 -0.3587112 0.2400190 :EIG00046: 0.2598065 0.2707290 0.2765250 0.3163277 0.3192848 :EIG00051: 0.3226037 0.3490224 0.3503154 0.3521212 0.3617365 :EIG00056: 0.3690177 0.3768564 0.3775891 0.3837115 0.3847303 :EIG00061: 0.3889924 0.3955319 0.4068906 0.4268170 0.4323828 :EIG00066: 0.4505968 0.4593974 0.4721883 0.4788000 0.4810289 :EIG00071: 0.4988578 0.5094578 0.5147674 0.5162881 0.5196340 :EIG00076: 0.5271373 0.5412352 0.5505082 0.5529954 0.5584351 :EIG00081: 0.7171813 0.7287660 0.7309965 0.7436224 0.8045060 :EIG00086: 0.8048623 0.8209202 0.8295575 0.8369377 0.8404635 :EIG00091: 0.8506678 0.8518047 0.9000259 0.9052282 0.9070225 :EIG00096: 0.9136712 0.9151419 0.9201243 0.9217619 0.9251970 :EIG00101: 0.9291508 0.9309999 0.9320514 0.9330669 0.9341113 :EIG00106: 0.9373651 0.9387024 0.9388021 0.9393622 0.9405882 :EIG00111: 0.9432471 0.9444116 0.9454476 0.9481572 0.9486104 :EIG00116: 0.9499304 0.9513742 0.9527024 0.9546989 0.9553357 :EIG00121: 0.9560966 0.9590543 0.9596341 0.9621185 0.9710661 :EIG00126: 0.9937373 1.0073026 1.0137174 1.0159808 1.0207058 :EIG00131: 1.0486172 1.0757940 1.0829837 1.0982606 1.0992541 :EIG00136: 1.1002858 1.1064208 1.1133800 1.1190708 1.1341667 :EIG00141: 1.1368268 1.1606346 1.1943917 1.1991324 1.2131132 :EIG00146: 1.2256775 1.2283405 1.2355826 1.2440680 1.3783143 :EIG00151: 1.4538211 1.4624732 1.5237201 1.5531554 1.5910257 :EIG00156: 1.6539102 1.6833296 1.6872671 1.6935996 1.7096534 :EIG00161: 1.7201102 1.7325224 1.7492132 1.7607382 1.7721023 :EIG00166: 1.7729824 1.7886841 1.8136383 1.8147119 1.8312702 :EIG00171: 1.8375767 1.8764793 1.8909530 1.9086083 1.9132105 :EIG00176: 1.9479996 1.9626912 1.9673246 1.9979764 2.0056660 :EIG00181: 2.0506770 2.0674076 2.0757475 2.1087217 2.1123486 :EIG00186: 2.1399331 2.1451786 2.1517817 2.1595764 2.2357608 :EIG00191: 2.2456471 2.2484820 2.2676319 2.2740015 2.2902123 :EIG00196: 2.3013069 2.3063030 2.3248553 2.3275141 2.4013176 :EIG00201: 2.4089640 2.4188462 2.4373469 2.4658085 2.4814054 :EIG00206: 2.4942426 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4113 0.0330 1.9981 1.9986 1.9984 0.5217 0.4248 0.5011 0.3745 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3473 0.1517 0.3660 2.3608 0.6606 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11031 -1.21839 0.18824 -1.29855 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4556 0.2946 0.4584 0.3629 0.4337 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92191 9.28251 1.90342 3.01848 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8932 0.4085 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40575 -0.22473 -0.75732 3.16307 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636648 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47997 -0.60825 -1.50213 1.02216 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.934830 :SUM : SUM OF EIGENVALUES = -84.997663541 :XSUM : SUM OF EIGENVALUES = -118.375044872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1032306663 Phidc= 30.5067571674 Eimp-TrlogGimp= -2.90844310213 Tr(Sigma*G)/2-Phidc= -19.4035265011 = 16.8349583775 sum_i Sigma_oo(i)*n(i)/2= 17.444959674 *n/2= 17.5283272063 :EORB -5.70453207404 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076849848 Ry :2S 001: 2S -43.154735987 Ry :2PP001: 2P* -36.189417877 Ry :2P 001: 2P -35.667760180 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.456914230 0.335395208 -0.310291263 0.000000000 :1S 002: 1S -2844.592448808 Ry :2S 002: 2S -451.578071087 Ry :2PP002: 2P* -425.792176695 Ry :2P 002: 2P -395.426901207 Ry :3S 002: 3S -95.583457044 Ry :3PP002: 3P* -84.717472071 Ry :3P 002: 3P -78.798993507 Ry :3DD002: 3D* -59.777172838 Ry :3D 002: 3D -58.511018377 Ry :4S 002: 4S -18.288276951 Ry :4PP002: 4P* -14.291343197 Ry :4P 002: 4P -13.033433865 Ry :4DD002: 4D* -6.484678143 Ry :4D 002: 4D -6.266506976 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.385167022 31.230292273 -16.636673037 0.000000000 :1S 003: 1S -36.456919795 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.118549391 -15.808149247 -28.308312242 -25.287882067 :1S 004: 1S -36.455207921 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214475 0.000000 9866.114090 9983.328565 :RTO002: 2 491.745941 0.000000 537553.462571 538045.208512 :RTO003: 3 14.967837 0.000000 304.062638 319.030474 :RTO004: 4 14.962542 0.000000 304.064457 319.026998 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2442396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5331860 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228275 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419159 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366478 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92914 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3189312 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228460 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418995 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008902 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000180 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000179 :DIS : CHARGE DISTANCE ( 0.0008902 for atom 1 spin 1) 0.0001931 :BIG check (qbig,qrms,qtot) 0.297D-03 0.282D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50993 DISTAN 1.514E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 6.779E-04 % Step History 1 1.4249E-01 7.2759E-01 2.9266E-01 1.0000E+00 2 1.8150E-01 3.1951E+00 3.4997E-01 1.0000E+00 3 1.4810E-01 3.8389E-01 6.2508E-02 1.0000E+00 4 1.6240E-01 1.0476E+00 1.2193E-01 1.0000E+00 5 1.6580E-01 4.8592E+00 1.1312E-01 1.0000E+00 6 1.2492E-01 1.2442E+00 2.9997E-02 1.0000E+00 7 9.7361E-02 5.7097E-01 9.9933E-03 1.0000E+00 8 1.0357E-01 5.7097E-01 1.3687E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 40 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.738629E-01 0.000000E+00 -1.542384E-01 5.973871E+00 5.781850E+00 0.000000E+00 2 -1.712106E-01 0.000000E+00 -4.007735E-02 1.170926E+00 1.481379E+00 0.000000E+00 3 2.724548E-02 0.000000E+00 -2.466191E-01 8.274499E-01 9.309173E-01 0.000000E+00 4 2.723966E-03 0.000000E+00 -1.527708E-01 2.467422E-02 3.610692E-02 0.000000E+00 5 -1.506686E-04 0.000000E+00 -1.659858E-01 2.054320E-03 2.085031E-03 0.000000E+00 6 5.872468E-05 0.000000E+00 4.892692E-01 9.363144E-04 8.152367E-05 1.281587E-04 7 -2.067365E-05 0.000000E+00 4.540789E-01 8.273852E-05 8.152367E-05 -1.281587E-04 8 1.090810E-06 0.000000E+00 4.885351E-02 5.405096E-06 9.089280E-06 0.000000E+00 :INFO : / 0.267D+01 0.160D+02 :INFO : Ratio Explained 2.201E-07 Expected diagonalization 5.0299E+00 2.5000E-04 :INFO : Singular value 6.221E+00 Weight 1.000E+00 Projections 3.457E-04 -1.844E-03 :INFO : Singular value 1.424E+00 Weight 1.000E+00 Projections -1.242E-03 3.310E-05 :INFO : Singular value 9.160E-01 Weight 1.000E+00 Projections 3.640E-04 -6.321E-04 :INFO : Singular value 3.621E-02 Weight 1.000E+00 Projections 1.136E-03 -9.785E-04 :INFO : Singular value 2.577E-03 Weight 9.907E-01 Projections 1.668E-03 -2.447E-03 :INFO : Singular value 4.430E-04 Weight 7.584E-01 Projections -2.663E-04 1.025E-03 :INFO : Singular value 4.316E-05 Weight 2.894E-02 Projections -2.418E-03 4.992E-05 :INFO : Singular value 8.698E-06 Weight 1.209E-03 Projections 1.236E-04 -1.413E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 176.95 1.427E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 135.54 6.415E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.70 :INFO : Bounds 0.107D+00 0.200D+00 0.966D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 5.51 RED 0.986 PRED 0.014 NEXT 0.016 COND 7.77E-01 :INFOA : Angle MSEC to MSR1 Full 1.33 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.454E-04 |PRATT|= 3.762E-03 ANGLE= 8.1 DEGREES :DIRQ : |MSR1|= 1.788E-04 |PRATT|= 2.481E-03 ANGLE= 51.5 DEGREES :DIR : |MSR1|= 4.800E-04 |PRATT|= 4.507E-03 ANGLE= 26.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.107 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3185719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228544 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419088 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77096361 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.784 -0.679 -5.744 0.000 partial forces :FOR003: 3.ATOM 22.973 -22.487 4.700 0.000 partial forces :FOR004: 4.ATOM 21.749 11.142 14.548 11.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.744 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.700 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.142 14.548 11.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.743759961 0.000000000 -0.678630360 partial forces :FGL003: 3.ATOM 4.699827326 0.000000000 -22.487205714 partial forces :FGL004: 4.ATOM 11.141994480 14.547821417 11.715377811 partial forces ------- LaVO3.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24381E+00 :EFG001: EFG = 2.00039 *10**21 V / m**2 V20 TOT/SRF= -1.14050 -0.02557 V22 TOT/SRF= 0.46335 0.00618 V22M TOT/SRF= -1.25890 -0.04717 V21 TOT/SRF= -0.43016 -0.00652 V21M TOT/SRF= -0.55018 -0.00487 1.12182 -1.25890 -0.43016 2.00039 0.00000 0.00000 -1.25890 0.19512 -0.55018 0.00000 -0.23415 0.00000 -0.43016 -0.55018 -1.31694 0.00000 0.00000 -1.76624 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76590 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28845E+00 :EFG002: EFG = -11.41560 *10**21 V / m**2 V20 TOT/SRF= 2.61620 0.00735 V22 TOT/SRF= -3.41734 -0.01249 V22M TOT/SRF= 9.29697 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92780 9.29697 0.00000 -11.41560 0.00000 0.00000 9.29697 1.90688 0.00000 0.00000 8.39468 0.00000 0.00000 0.00000 3.02092 0.00000 0.00000 3.02092 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71646E+00 :EFG003: EFG = 3.96140 *10**21 V / m**2 V20 TOT/SRF= 3.43067 0.62759 V22 TOT/SRF= -0.70842 0.09525 V22M TOT/SRF= -0.30551 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68912 -0.30551 0.00000 -2.75219 0.00000 0.00000 -0.30551 -1.27228 0.00000 0.00000 -1.20922 0.00000 0.00000 0.00000 3.96140 0.00000 0.00000 3.96140 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38950 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80665 *10**21 V / m**2 V20 TOT/SRF= 1.06634 0.16532 V22 TOT/SRF= 1.30050 0.27916 V22M TOT/SRF= -0.53042 0.06378 V21 TOT/SRF= -2.82419 -0.53481 V21M TOT/SRF= -0.81872 0.01566 0.68485 -0.53042 -2.82419 3.80665 0.00000 0.00000 -0.53042 -1.91615 -0.81872 0.00000 -2.84575 0.00000 -2.82419 -0.81872 1.23130 0.00000 0.00000 -0.96089 MAIN DIRECTIONS OF THE EFG -0.8944 0.6972 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49515 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.533511768 -1.010510606 -5.440461451 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.792668489 -53.708994374 21.338614164 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.698323191 26.946060865 42.848873952 36.999507239 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457144E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457144E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187257E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187257E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233764E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233764E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193023E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193023E-03 :DEN : DENSITY INTEGRAL = -30184.33258285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29027 -0.29027 :VZERO:v0,v0c,v0x -1.82703 -0.92818 -0.89885 v5,v5c,v5x -1.82703 -0.92818 -0.89885 :VZERY:v0,v0c,v0x -1.22114 -0.29027 -0.93087 v5,v5c,v5x -1.22114 -0.29027 -0.93087 :VZERX:v0,v0c,v0x -1.87910 -0.96763 -0.91148 v5,v5c,v5x -1.87910 -0.96763 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 204 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226877 -4.0224922 -4.0223159 -4.0221342 -2.1127343 :EIG00006: -2.1118164 -2.1117187 -2.1105440 -2.1006775 -2.1004397 :EIG00011: -2.0995915 -2.0993499 -2.0967396 -2.0961840 -2.0951395 :EIG00016: -2.0948370 -1.6364407 -1.6318018 -1.6277221 -1.6244452 :EIG00021: -0.7223529 -0.6818409 -0.6774984 -0.6646840 -0.6567537 :EIG00026: -0.6532541 -0.6304461 -0.6301481 -0.6256655 -0.6224160 :EIG00031: -0.6103680 -0.6081220 -0.4457452 -0.4410811 -0.4370969 :EIG00036: -0.4338593 -0.4215044 -0.4151134 -0.4123637 -0.4095442 :EIG00041: -0.4072972 -0.3814224 -0.3613482 -0.3587214 0.2400193 :EIG00046: 0.2598079 0.2707257 0.2765273 0.3163341 0.3192910 :EIG00051: 0.3226101 0.3490195 0.3503113 0.3521180 0.3617342 :EIG00056: 0.3690153 0.3768543 0.3775875 0.3837103 0.3847283 :EIG00061: 0.3889903 0.3955285 0.4068860 0.4268151 0.4323828 :EIG00066: 0.4505931 0.4593923 0.4721831 0.4787948 0.4810239 :EIG00071: 0.4988524 0.5094527 0.5147625 0.5162849 0.5196314 :EIG00076: 0.5271331 0.5412307 0.5505044 0.5529920 0.5584320 :EIG00081: 0.7172007 0.7287869 0.7310173 0.7436448 0.8045259 :EIG00086: 0.8048833 0.8209401 0.8295794 0.8369612 0.8404867 :EIG00091: 0.8506865 0.8518257 0.9000425 0.9052530 0.9070395 :EIG00096: 0.9136648 0.9151394 0.9201123 0.9217522 0.9251855 :EIG00101: 0.9291450 0.9309952 0.9320508 0.9330559 0.9340996 :EIG00106: 0.9373538 0.9386929 0.9387924 0.9393516 0.9405764 :EIG00111: 0.9432422 0.9444015 0.9454368 0.9481462 0.9485999 :EIG00116: 0.9499187 0.9513636 0.9526905 0.9546875 0.9553244 :EIG00121: 0.9560853 0.9590439 0.9596223 0.9621067 0.9710549 :EIG00126: 0.9937276 1.0073216 1.0137084 1.0159711 1.0206976 :EIG00131: 1.0486059 1.0758014 1.0829789 1.0982645 1.0992567 :EIG00136: 1.1002878 1.1064172 1.1133767 1.1190635 1.1341742 :EIG00141: 1.1368279 1.1606300 1.1943799 1.1991202 1.2131033 :EIG00146: 1.2256676 1.2283314 1.2355731 1.2440564 1.3783079 :EIG00151: 1.4538139 1.4624649 1.5237124 1.5531486 1.5910188 :EIG00156: 1.6539120 1.6833252 1.6872598 1.6935919 1.7096505 :EIG00161: 1.7201082 1.7325146 1.7492056 1.7607356 1.7721017 :EIG00166: 1.7729786 1.7886818 1.8136323 1.8147063 1.8312678 :EIG00171: 1.8375728 1.8764746 1.8909482 1.9086035 1.9132090 :EIG00176: 1.9479936 1.9626881 1.9673203 1.9979700 2.0056605 :EIG00181: 2.0506741 2.0674048 2.0757413 2.1087196 2.1123486 :EIG00186: 2.1399246 2.1451777 2.1517791 2.1595726 2.2357539 :EIG00191: 2.2456402 2.2484761 2.2676266 2.2739950 2.2902060 :EIG00196: 2.3013010 2.3062971 2.3248488 2.3275067 2.4013126 :EIG00201: 2.4089594 2.4188410 2.4373431 2.4658004 2.4814007 :EIG00206: 2.4942374 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4102 0.0330 1.9981 1.9986 1.9984 0.5214 0.4247 0.5010 0.3744 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3484 0.1517 0.3664 2.3597 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10572 -1.21184 0.18704 -1.29277 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92159 9.28279 1.90298 3.01861 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641899 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40446 -0.22406 -0.75773 3.16219 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636624 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47980 -0.60769 -1.50172 1.02192 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930082 :SUM : SUM OF EIGENVALUES = -85.001175077 :XSUM : SUM OF EIGENVALUES = -118.377134205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1009297738 Phidc= 30.5065279213 Eimp-TrlogGimp= -2.90465756257 Tr(Sigma*G)/2-Phidc= -19.4055981474 = 16.8337711525 sum_i Sigma_oo(i)*n(i)/2= 17.4423484126 *n/2= 17.5269593749 :EORB -5.70514112688 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076808015 Ry :2S 001: 2S -43.154689710 Ry :2PP001: 2P* -36.189371962 Ry :2P 001: 2P -35.667714243 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.451359882 0.332330013 -0.305421848 0.000000000 :1S 002: 1S -2844.592462842 Ry :2S 002: 2S -451.578084200 Ry :2PP002: 2P* -425.792189972 Ry :2P 002: 2P -395.426914424 Ry :3S 002: 3S -95.583469064 Ry :3PP002: 3P* -84.717484143 Ry :3P 002: 3P -78.799005535 Ry :3DD002: 3D* -59.777184984 Ry :3D 002: 3D -58.511030506 Ry :4S 002: 4S -18.288288734 Ry :4PP002: 4P* -14.291355014 Ry :4P 002: 4P -13.033445715 Ry :4DD002: 4D* -6.484690072 Ry :4D 002: 4D -6.266518916 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.379062159 31.222382557 -16.638535595 0.000000000 :1S 003: 1S -36.456919652 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.110479689 -15.804251800 -28.301952342 -25.284316462 :1S 004: 1S -36.455207577 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214007 0.000000 9866.114130 9983.328137 :RTO002: 2 491.750808 0.000000 537553.462733 538045.213541 :RTO003: 3 14.967601 0.000000 304.062634 319.030235 :RTO004: 4 14.962302 0.000000 304.064454 319.026756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2439573 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228971 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418993 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92436 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3185719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228544 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000281 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000149 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0002415 for atom 1 spin 1) 0.0000668 :BIG check (qbig,qrms,qtot) 0.805D-04 0.778D-04 0.668D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50985 DISTAN 4.825E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 6.919E-04 % Step History 1 1.8150E-01 3.1951E+00 3.4997E-01 1.0000E+00 2 1.4810E-01 3.8389E-01 6.2508E-02 1.0000E+00 3 1.6240E-01 1.0476E+00 1.2193E-01 1.0000E+00 4 1.6580E-01 4.8592E+00 1.1312E-01 1.0000E+00 5 1.2492E-01 1.2442E+00 2.9997E-02 1.0000E+00 6 9.7361E-02 5.7097E-01 9.9933E-03 1.0000E+00 7 1.0357E-01 9.8644E-01 1.3687E-02 1.0000E+00 8 1.0747E-01 9.8644E-01 1.5527E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 41 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.185939E+00 0.000000E+00 2.987990E-02 6.547972E+00 7.816851E+00 0.000000E+00 2 -2.109001E-02 0.000000E+00 2.874257E-01 1.440703E+00 1.332731E+00 0.000000E+00 3 1.690354E-03 0.000000E+00 1.310563E-01 8.361857E-03 1.331456E-02 0.000000E+00 4 1.093213E-04 0.000000E+00 1.445277E-01 2.205092E-03 3.107953E-03 0.000000E+00 5 2.465899E-05 0.000000E+00 1.881923E-01 5.347618E-04 5.552118E-04 0.000000E+00 6 8.000269E-06 0.000000E+00 2.288059E-01 2.113256E-04 9.577098E-05 0.000000E+00 7 3.470518E-06 0.000000E+00 7.624478E-02 7.920376E-06 2.602845E-05 0.000000E+00 8 2.597119E-07 0.000000E+00 8.055280E-02 3.501449E-06 4.180824E-06 0.000000E+00 :INFO : / 0.392D+01 0.552D+01 :INFO : Ratio Explained 3.308E-07 Expected diagonalization 1.4368E+00 2.5000E-04 :INFO : Singular value 7.870E+00 Weight 1.000E+00 Projections -4.627E-04 -8.487E-04 :INFO : Singular value 1.332E+00 Weight 1.000E+00 Projections 2.104E-03 1.334E-03 :INFO : Singular value 1.336E-02 Weight 9.996E-01 Projections 5.083E-04 -1.266E-03 :INFO : Singular value 3.483E-03 Weight 9.949E-01 Projections 1.571E-03 -2.982E-03 :INFO : Singular value 5.442E-04 Weight 8.257E-01 Projections -1.551E-04 5.240E-04 :INFO : Singular value 1.192E-04 Weight 1.851E-01 Projections -1.962E-03 8.355E-04 :INFO : Singular value 1.902E-05 Weight 5.756E-03 Projections 1.475E-03 4.788E-06 :INFO : Singular value 4.145E-06 Weight 2.748E-04 Projections -7.434E-04 -3.762E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 68.85 5.045E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 93.17 7.306E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.91 :INFO : Bounds 0.135D+00 0.200D+00 0.482D+01 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 5.59 RED 0.617 PRED 0.016 NEXT 0.031 COND 9.84E-01 :INFOA : Angle MSEC to MSR1 Full 0.55 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.083E-04 |PRATT|= 1.216E-03 ANGLE= 39.4 DEGREES :DIRQ : |MSR1|= 3.786E-04 |PRATT|= 2.533E-03 ANGLE= 81.9 DEGREES :DIR : |MSR1|= 9.841E-04 |PRATT|= 2.810E-03 ANGLE= 69.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.135 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3193314 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418870 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366210 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77567245 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.786 -0.678 -5.746 0.000 partial forces :FOR003: 3.ATOM 22.973 -22.487 4.700 0.000 partial forces :FOR004: 4.ATOM 21.749 11.142 14.547 11.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.746 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.700 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.142 14.547 11.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.745883299 0.000000000 -0.678180593 partial forces :FGL003: 3.ATOM 4.700078569 0.000000000 -22.486611817 partial forces :FGL004: 4.ATOM 11.141809065 14.546921610 11.715190777 partial forces ------- LaVO3.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24379E+00 :EFG001: EFG = 2.00036 *10**21 V / m**2 V20 TOT/SRF= -1.14049 -0.02557 V22 TOT/SRF= 0.46333 0.00618 V22M TOT/SRF= -1.25887 -0.04717 V21 TOT/SRF= -0.43014 -0.00652 V21M TOT/SRF= -0.55016 -0.00487 1.12180 -1.25887 -0.43014 2.00036 0.00000 0.00000 -1.25887 0.19513 -0.55016 0.00000 -0.23416 0.00000 -0.43014 -0.55016 -1.31693 0.00000 0.00000 -1.76620 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76589 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28848E+00 :EFG002: EFG = -11.41552 *10**21 V / m**2 V20 TOT/SRF= 2.61616 0.00735 V22 TOT/SRF= -3.41728 -0.01249 V22M TOT/SRF= 9.29692 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92773 9.29692 0.00000 -11.41552 0.00000 0.00000 9.29692 1.90684 0.00000 0.00000 8.39464 0.00000 0.00000 0.00000 3.02089 0.00000 0.00000 3.02089 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96266 *10**21 V / m**2 V20 TOT/SRF= 3.43176 0.62765 V22 TOT/SRF= -0.70835 0.09526 V22M TOT/SRF= -0.30550 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68968 -0.30550 0.00000 -2.75275 0.00000 0.00000 -0.30550 -1.27298 0.00000 0.00000 -1.20990 0.00000 0.00000 0.00000 3.96266 0.00000 0.00000 3.96266 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38935 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.80790 *10**21 V / m**2 V20 TOT/SRF= 1.06660 0.16533 V22 TOT/SRF= 1.30095 0.27919 V22M TOT/SRF= -0.53038 0.06379 V21 TOT/SRF= -2.82516 -0.53485 V21M TOT/SRF= -0.81865 0.01567 0.68515 -0.53038 -2.82516 3.80790 0.00000 0.00000 -0.53038 -1.91676 -0.81865 0.00000 -2.84630 0.00000 -2.82516 -0.81865 1.23161 0.00000 0.00000 -0.96160 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49495 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.499743329 -1.016414493 -5.405004927 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.799784120 -53.717904303 21.335458787 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.708818881 26.951034611 42.857044722 37.004208093 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457137E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457137E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187427E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187427E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233781E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233781E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193059E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193059E-03 :DEN : DENSITY INTEGRAL = -30184.33191772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92820 -0.92820 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29030 -0.29030 :VZERO:v0,v0c,v0x -1.82706 -0.92820 -0.89886 v5,v5c,v5x -1.82706 -0.92820 -0.89886 :VZERY:v0,v0c,v0x -1.22118 -0.29030 -0.93088 v5,v5c,v5x -1.22118 -0.29030 -0.93088 :VZERX:v0,v0c,v0x -1.87914 -0.96765 -0.91148 v5,v5c,v5x -1.87914 -0.96765 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 201 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227630 -4.0225675 -4.0223911 -4.0222095 -2.1128045 :EIG00006: -2.1118867 -2.1117890 -2.1106145 -2.1007480 -2.1005102 :EIG00011: -2.0996621 -2.0994206 -2.0968102 -2.0962547 -2.0952103 :EIG00016: -2.0949078 -1.6364137 -1.6317747 -1.6276949 -1.6244180 :EIG00021: -0.7223436 -0.6818339 -0.6774908 -0.6646751 -0.6567458 :EIG00026: -0.6532460 -0.6304396 -0.6301420 -0.6256596 -0.6224104 :EIG00031: -0.6103636 -0.6081179 -0.4457215 -0.4410565 -0.4370716 :EIG00036: -0.4338338 -0.4214777 -0.4150889 -0.4123391 -0.4095198 :EIG00041: -0.4072741 -0.3814012 -0.3613272 -0.3587002 0.2400171 :EIG00046: 0.2598035 0.2707311 0.2765210 0.3163193 0.3192765 :EIG00051: 0.3225952 0.3490239 0.3503181 0.3521231 0.3617374 :EIG00056: 0.3690188 0.3768571 0.3775893 0.3837111 0.3847308 :EIG00061: 0.3889930 0.3955337 0.4068938 0.4268173 0.4323810 :EIG00066: 0.4505988 0.4594008 0.4721917 0.4788037 0.4810323 :EIG00071: 0.4988615 0.5094612 0.5147705 0.5162894 0.5196346 :EIG00076: 0.5271396 0.5412379 0.5505101 0.5529968 0.5584361 :EIG00081: 0.7171594 0.7287427 0.7309734 0.7435974 0.8044836 :EIG00086: 0.8048385 0.8208977 0.8295328 0.8369113 0.8404375 :EIG00091: 0.8506466 0.8517810 0.9000072 0.9052005 0.9070034 :EIG00096: 0.9136782 0.9151448 0.9201378 0.9217729 0.9252099 :EIG00101: 0.9291572 0.9310051 0.9320521 0.9330794 0.9341245 :EIG00106: 0.9373780 0.9387131 0.9388132 0.9393741 0.9406017 :EIG00111: 0.9432527 0.9444231 0.9454599 0.9481697 0.9486222 :EIG00116: 0.9499437 0.9513862 0.9527159 0.9547117 0.9553485 :EIG00121: 0.9561094 0.9590661 0.9596474 0.9621316 0.9710785 :EIG00126: 0.9937477 1.0072808 1.0137269 1.0159912 1.0207144 :EIG00131: 1.0486293 1.0757854 1.0829883 1.0982554 1.0992505 :EIG00136: 1.1002830 1.1064240 1.1133832 1.1190783 1.1341578 :EIG00141: 1.1368250 1.1606394 1.1944046 1.1991456 1.2131235 :EIG00146: 1.2256877 1.2283500 1.2355925 1.2440804 1.3783204 :EIG00151: 1.4538281 1.4624817 1.5237277 1.5531620 1.5910325 :EIG00156: 1.6539077 1.6833336 1.6872743 1.6936071 1.7096558 :EIG00161: 1.7201114 1.7325301 1.7492208 1.7607401 1.7721015 :EIG00166: 1.7729855 1.7886860 1.8136443 1.8147171 1.8312722 :EIG00171: 1.8375805 1.8764837 1.8909576 1.9086128 1.9132115 :EIG00176: 1.9480055 1.9626939 1.9673286 1.9979828 2.0056715 :EIG00181: 2.0506796 2.0674103 2.0757538 2.1087234 2.1123481 :EIG00186: 2.1399421 2.1451790 2.1517839 2.1595800 2.2357680 :EIG00191: 2.2456542 2.2484881 2.2676370 2.2740079 2.2902185 :EIG00196: 2.3013127 2.3063089 2.3248617 2.3275216 2.4013224 :EIG00201: 2.4089683 2.4188511 2.4373503 2.4658168 2.4814100 :EIG00206: 2.4942476 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4105 0.0330 1.9981 1.9986 1.9984 0.5215 0.4247 0.5010 0.3745 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3485 0.1517 0.3663 2.3600 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10575 -1.21194 0.18709 -1.29284 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4583 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92148 9.28273 1.90294 3.01854 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40517 -0.22401 -0.75870 3.16387 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48022 -0.60761 -1.50254 1.02232 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931005 :SUM : SUM OF EIGENVALUES = -85.001944279 :XSUM : SUM OF EIGENVALUES = -118.378869143 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1009297738 Phidc= 30.5065279213 Eimp-TrlogGimp= -2.90465756257 Tr(Sigma*G)/2-Phidc= -19.4055981474 = 16.8337711525 sum_i Sigma_oo(i)*n(i)/2= 17.4423484126 *n/2= 17.5269593749 :EORB -5.70514112688 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076899771 Ry :2S 001: 2S -43.154789627 Ry :2PP001: 2P* -36.189471282 Ry :2P 001: 2P -35.667813596 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.477527430 0.337686298 -0.337639468 0.000000000 :1S 002: 1S -2844.592431852 Ry :2S 002: 2S -451.578055773 Ry :2PP002: 2P* -425.792161086 Ry :2P 002: 2P -395.426885707 Ry :3S 002: 3S -95.583443670 Ry :3PP002: 3P* -84.717458606 Ry :3P 002: 3P -78.798980117 Ry :3DD002: 3D* -59.777159243 Ry :3D 002: 3D -58.511004812 Ry :4S 002: 4S -18.288263727 Ry :4PP002: 4P* -14.291329903 Ry :4P 002: 4P -13.033420497 Ry :4DD002: 4D* -6.484664623 Ry :4D 002: 4D -6.266493433 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.389771787 31.237123257 -16.633642950 0.000000000 :1S 003: 1S -36.456925150 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.125750799 -15.811584653 -28.313766316 -25.291338567 :1S 004: 1S -36.455213961 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214804 0.000000 9866.114066 9983.328870 :RTO002: 2 491.754196 0.000000 537553.462312 538045.216508 :RTO003: 3 14.967813 0.000000 304.062645 319.030457 :RTO004: 4 14.962524 0.000000 304.064464 319.026989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2437628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323917 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228940 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419101 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92563 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3193314 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418870 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366210 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000315 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000282 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000206 :DIS : CHARGE DISTANCE ( 0.0001898 for atom 1 spin 1) 0.0000581 :BIG check (qbig,qrms,qtot) 0.633D-04 0.622D-04 0.581D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51001 DISTAN 5.729E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 6.820E-04 % Step History 1 1.4810E-01 3.8389E-01 6.2508E-02 1.0000E+00 2 1.6240E-01 1.0476E+00 1.2193E-01 1.0000E+00 3 1.6580E-01 4.8592E+00 1.1312E-01 1.0000E+00 4 1.2492E-01 1.2442E+00 2.9997E-02 1.0000E+00 5 9.7361E-02 5.7097E-01 9.9933E-03 1.0000E+00 6 1.0357E-01 9.8644E-01 1.3687E-02 1.0000E+00 7 1.0747E-01 6.1719E-01 1.5527E-02 1.0000E+00 8 1.3533E-01 6.1719E-01 3.1119E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 42 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.101229E-01 0.000000E+00 1.294173E-01 5.602527E+00 6.144499E+00 0.000000E+00 2 -1.333839E-02 0.000000E+00 -1.165590E-02 2.376996E+00 2.328226E+00 0.000000E+00 3 2.922525E-03 0.000000E+00 -9.836483E-03 1.559542E-02 2.202309E-02 0.000000E+00 4 8.698207E-06 6.746762E-05 9.341029E-02 3.078464E-03 3.564226E-03 0.000000E+00 5 8.698207E-06 -6.746762E-05 1.683615E-01 1.441665E-03 1.197240E-03 0.000000E+00 6 6.171651E-05 0.000000E+00 -1.326401E-01 3.122160E-04 1.387251E-04 9.518757E-05 7 6.787645E-06 0.000000E+00 -1.272313E-01 4.455113E-05 1.387251E-04 -9.518757E-05 8 4.057489E-07 0.000000E+00 3.899680E-01 5.069938E-06 5.847416E-06 0.000000E+00 :INFO : / 0.461D+01 0.110D+02 :INFO : Ratio Explained 4.416E-07 Expected diagonalization 5.0041E+00 2.5000E-04 :INFO : Singular value 6.242E+00 Weight 1.000E+00 Projections 4.410E-04 8.026E-06 :INFO : Singular value 2.354E+00 Weight 1.000E+00 Projections 5.656E-04 -1.843E-03 :INFO : Singular value 2.226E-02 Weight 9.999E-01 Projections 1.714E-03 6.133E-04 :INFO : Singular value 3.758E-03 Weight 9.956E-01 Projections 1.845E-04 -1.055E-03 :INFO : Singular value 1.201E-03 Weight 9.585E-01 Projections -1.966E-03 3.445E-04 :INFO : Singular value 2.449E-04 Weight 4.898E-01 Projections 9.366E-04 1.821E-03 :INFO : Singular value 1.053E-04 Weight 1.506E-01 Projections -2.788E-04 -2.446E-05 :INFO : Singular value 5.844E-06 Weight 5.460E-04 Projections 1.209E-04 5.271E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 118.61 5.359E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 115.89 8.951E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.150D+00 0.200D+00 0.548D+01 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 5.32 RED 1.023 PRED 0.031 NEXT 0.027 COND 7.80E-01 :INFOA : Angle MSEC to MSR1 Full 4.42 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.223E-04 |PRATT|= 1.373E-03 ANGLE= 32.6 DEGREES :DIRQ : |MSR1|= 4.300E-05 |PRATT|= 2.496E-03 ANGLE= 88.0 DEGREES :DIR : |MSR1|= 1.297E-04 |PRATT|= 2.849E-03 ANGLE= 66.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.150 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3192269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322097 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228447 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418903 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77500849 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.783 -0.679 -5.743 0.000 partial forces :FOR003: 3.ATOM 22.967 -22.481 4.702 0.000 partial forces :FOR004: 4.ATOM 21.744 11.139 14.543 11.713 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.743 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.702 0.000 -22.481 partial forces :FCA004: 4.ATOM 11.139 14.543 11.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.742644395 0.000000000 -0.678728195 partial forces :FGL003: 3.ATOM 4.701815837 0.000000000 -22.480781046 partial forces :FGL004: 4.ATOM 11.139449958 14.543278406 11.712869526 partial forces ------- LaVO3.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24379E+00 :EFG001: EFG = 2.00038 *10**21 V / m**2 V20 TOT/SRF= -1.14050 -0.02557 V22 TOT/SRF= 0.46334 0.00618 V22M TOT/SRF= -1.25889 -0.04717 V21 TOT/SRF= -0.43015 -0.00652 V21M TOT/SRF= -0.55017 -0.00487 1.12181 -1.25889 -0.43015 2.00038 0.00000 0.00000 -1.25889 0.19513 -0.55017 0.00000 -0.23416 0.00000 -0.43015 -0.55017 -1.31694 0.00000 0.00000 -1.76622 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76589 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28847E+00 :EFG002: EFG = -11.41553 *10**21 V / m**2 V20 TOT/SRF= 2.61617 0.00735 V22 TOT/SRF= -3.41729 -0.01249 V22M TOT/SRF= 9.29693 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92773 9.29693 0.00000 -11.41553 0.00000 0.00000 9.29693 1.90684 0.00000 0.00000 8.39464 0.00000 0.00000 0.00000 3.02089 0.00000 0.00000 3.02089 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96252 *10**21 V / m**2 V20 TOT/SRF= 3.43164 0.62764 V22 TOT/SRF= -0.70835 0.09526 V22M TOT/SRF= -0.30550 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68961 -0.30550 0.00000 -2.75268 0.00000 0.00000 -0.30550 -1.27291 0.00000 0.00000 -1.20984 0.00000 0.00000 0.00000 3.96252 0.00000 0.00000 3.96252 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38936 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80777 *10**21 V / m**2 V20 TOT/SRF= 1.06657 0.16533 V22 TOT/SRF= 1.30091 0.27918 V22M TOT/SRF= -0.53038 0.06379 V21 TOT/SRF= -2.82505 -0.53485 V21M TOT/SRF= -0.81865 0.01567 0.68512 -0.53038 -2.82505 3.80777 0.00000 0.00000 -0.53038 -1.91669 -0.81865 0.00000 -0.96153 0.00000 -2.82505 -0.81865 1.23157 0.00000 0.00000 -2.84624 MAIN DIRECTIONS OF THE EFG -0.8945 -0.7955 0.6972 -0.0601 1.0000 1.0000 1.0000 -0.6514 0.6838 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49496 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.501587197 -1.016008639 -5.406957382 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.799540569 -53.717604308 21.335554303 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.708304152 26.950766664 42.856680196 37.003953145 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457138E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457138E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187408E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187408E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233789E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233789E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193065E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193065E-03 :DEN : DENSITY INTEGRAL = -30184.33205821 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92820 -0.92820 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29030 -0.29030 :VZERO:v0,v0c,v0x -1.82706 -0.92820 -0.89886 v5,v5c,v5x -1.82706 -0.92820 -0.89886 :VZERY:v0,v0c,v0x -1.22117 -0.29030 -0.93088 v5,v5c,v5x -1.22117 -0.29030 -0.93088 :VZERX:v0,v0c,v0x -1.87913 -0.96765 -0.91148 v5,v5c,v5x -1.87913 -0.96765 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 92 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 197 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227553 -4.0225598 -4.0223835 -4.0222018 -2.1127975 :EIG00006: -2.1118797 -2.1117820 -2.1106074 -2.1007408 -2.1005031 :EIG00011: -2.0996549 -2.0994135 -2.0968029 -2.0962474 -2.0952031 :EIG00016: -2.0949005 -1.6364164 -1.6317775 -1.6276976 -1.6244207 :EIG00021: -0.7223448 -0.6818348 -0.6774917 -0.6646762 -0.6567468 :EIG00026: -0.6532470 -0.6304405 -0.6301428 -0.6256603 -0.6224111 :EIG00031: -0.6103642 -0.6081185 -0.4457241 -0.4410591 -0.4370743 :EIG00036: -0.4338365 -0.4214805 -0.4150915 -0.4123417 -0.4095224 :EIG00041: -0.4072766 -0.3814034 -0.3613294 -0.3587024 0.2400171 :EIG00046: 0.2598037 0.2707302 0.2765214 0.3163206 0.3192778 :EIG00051: 0.3225965 0.3490232 0.3503172 0.3521223 0.3617368 :EIG00056: 0.3690182 0.3768566 0.3775889 0.3837108 0.3847303 :EIG00061: 0.3889924 0.3955329 0.4068927 0.4268168 0.4323810 :EIG00066: 0.4505980 0.4593998 0.4721906 0.4788026 0.4810312 :EIG00071: 0.4988604 0.5094602 0.5147695 0.5162888 0.5196342 :EIG00076: 0.5271388 0.5412370 0.5505093 0.5529962 0.5584356 :EIG00081: 0.7171634 0.7287470 0.7309776 0.7436021 0.8044877 :EIG00086: 0.8048429 0.8209018 0.8295374 0.8369163 0.8404424 :EIG00091: 0.8506506 0.8517854 0.9000107 0.9052058 0.9070070 :EIG00096: 0.9136768 0.9151442 0.9201354 0.9217709 0.9252075 :EIG00101: 0.9291561 0.9310042 0.9320520 0.9330772 0.9341222 :EIG00106: 0.9373758 0.9387112 0.9388113 0.9393720 0.9405993 :EIG00111: 0.9432518 0.9444211 0.9454578 0.9481675 0.9486202 :EIG00116: 0.9499414 0.9513841 0.9527135 0.9547095 0.9553463 :EIG00121: 0.9561072 0.9590640 0.9596450 0.9621293 0.9710761 :EIG00126: 0.9937456 1.0072849 1.0137247 1.0159889 1.0207124 :EIG00131: 1.0486266 1.0757868 1.0829870 1.0982562 1.0992509 :EIG00136: 1.1002832 1.1064231 1.1133823 1.1190765 1.1341593 :EIG00141: 1.1368251 1.1606382 1.1944018 1.1991428 1.2131212 :EIG00146: 1.2256854 1.2283479 1.2355903 1.2440777 1.3783188 :EIG00151: 1.4538263 1.4624796 1.5237258 1.5531603 1.5910308 :EIG00156: 1.6539077 1.6833324 1.6872725 1.6936051 1.7096548 :EIG00161: 1.7201107 1.7325281 1.7492188 1.7607393 1.7721012 :EIG00166: 1.7729845 1.7886852 1.8136427 1.8147156 1.8312714 :EIG00171: 1.8375794 1.8764824 1.8909563 1.9086116 1.9132109 :EIG00176: 1.9480039 1.9626928 1.9673273 1.9979810 2.0056699 :EIG00181: 2.0506786 2.0674092 2.0757521 2.1087226 2.1123477 :EIG00186: 2.1399399 2.1451784 2.1517830 2.1595788 2.2357661 :EIG00191: 2.2456523 2.2484863 2.2676355 2.2740062 2.2902168 :EIG00196: 2.3013110 2.3063072 2.3248599 2.3275196 2.4013210 :EIG00201: 2.4089669 2.4188496 2.4373492 2.4658147 2.4814085 :EIG00206: 2.4942461 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4105 0.0330 1.9981 1.9986 1.9984 0.5215 0.4247 0.5010 0.3745 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3484 0.1517 0.3664 2.3600 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10573 -1.21192 0.18709 -1.29283 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4583 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92154 9.28281 1.90296 3.01858 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641912 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40510 -0.22401 -0.75859 3.16370 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636638 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48018 -0.60762 -1.50245 1.02228 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930914 :SUM : SUM OF EIGENVALUES = -85.001886671 :XSUM : SUM OF EIGENVALUES = -118.378732493 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1009297738 Phidc= 30.5065279213 Eimp-TrlogGimp= -2.90465756257 Tr(Sigma*G)/2-Phidc= -19.4055981474 = 16.8337711525 sum_i Sigma_oo(i)*n(i)/2= 17.4423484126 *n/2= 17.5269593749 :EORB -5.70514112688 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076890142 Ry :2S 001: 2S -43.154779247 Ry :2PP001: 2P* -36.189460954 Ry :2P 001: 2P -35.667803265 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.475931752 0.337343312 -0.335723878 0.000000000 :1S 002: 1S -2844.592434686 Ry :2S 002: 2S -451.578058330 Ry :2PP002: 2P* -425.792163698 Ry :2P 002: 2P -395.426888299 Ry :3S 002: 3S -95.583445832 Ry :3PP002: 3P* -84.717460787 Ry :3P 002: 3P -78.798982283 Ry :3DD002: 3D* -59.777161454 Ry :3D 002: 3D -58.511007016 Ry :4S 002: 4S -18.288265835 Ry :4PP002: 4P* -14.291332026 Ry :4P 002: 4P -13.033422634 Ry :4DD002: 4D* -6.484666801 Ry :4D 002: 4D -6.266495617 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.388901852 31.235872436 -16.634141020 0.000000000 :1S 003: 1S -36.456923956 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.124371138 -15.810926348 -28.312695546 -25.290705417 :1S 004: 1S -36.455212651 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214648 0.000000 9866.114071 9983.328720 :RTO002: 2 491.758631 0.000000 537553.462360 538045.220991 :RTO003: 3 14.967828 0.000000 304.062643 319.030471 :RTO004: 4 14.962540 0.000000 304.064463 319.027002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2437944 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228288 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419116 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92529 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3192269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322097 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228447 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418903 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001433 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000266 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000192 :DIS : CHARGE DISTANCE ( 0.0001433 for atom 1 spin 1) 0.0000452 :BIG check (qbig,qrms,qtot) 0.478D-04 0.472D-04 0.452D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50999 DISTAN 4.307E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 6.791E-04 % Step History 1 1.6240E-01 1.0476E+00 1.2193E-01 1.0000E+00 2 1.6580E-01 4.8592E+00 1.1312E-01 1.0000E+00 3 1.2492E-01 1.2442E+00 2.9997E-02 1.0000E+00 4 9.7361E-02 5.7097E-01 9.9933E-03 1.0000E+00 5 1.0357E-01 9.8644E-01 1.3687E-02 1.0000E+00 6 1.0747E-01 6.1719E-01 1.5527E-02 1.0000E+00 7 1.3533E-01 1.0232E+00 3.1119E-02 1.0000E+00 8 1.4962E-01 1.0232E+00 2.7380E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 43 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 8.079179E-01 0.000000E+00 -1.659997E-03 5.917124E+00 6.733182E+00 0.000000E+00 2 3.085663E-03 0.000000E+00 4.275614E-03 1.988680E+00 1.974883E+00 0.000000E+00 3 -1.140365E-03 2.057155E-03 1.138964E-01 8.658849E-02 9.191071E-02 0.000000E+00 4 -1.140365E-03 -2.057155E-03 1.829061E-01 6.779399E-03 8.197331E-03 0.000000E+00 5 5.497669E-05 0.000000E+00 -9.190290E-02 6.794154E-04 2.851747E-04 1.494107E-04 6 -1.513379E-05 0.000000E+00 -8.831269E-02 1.147356E-04 2.851747E-04 -1.494107E-04 7 2.171208E-07 0.000000E+00 4.189397E-01 2.679188E-06 3.077595E-05 0.000000E+00 8 1.488484E-05 0.000000E+00 2.706356E-01 3.186209E-05 3.616145E-06 0.000000E+00 :INFO : / 0.453D+01 0.732D+01 :INFO : Ratio Explained 5.442E-07 Expected diagonalization 4.1628E+00 2.5000E-04 :INFO : Singular value 6.832E+00 Weight 1.000E+00 Projections 5.190E-04 1.192E-04 :INFO : Singular value 1.982E+00 Weight 1.000E+00 Projections 2.125E-03 -1.937E-03 :INFO : Singular value 9.189E-02 Weight 1.000E+00 Projections -2.142E-04 8.543E-04 :INFO : Singular value 8.306E-03 Weight 9.991E-01 Projections -2.727E-03 1.221E-03 :INFO : Singular value 4.040E-04 Weight 7.231E-01 Projections 1.042E-03 -1.701E-03 :INFO : Singular value 2.695E-04 Weight 5.375E-01 Projections 4.386E-04 2.189E-03 :INFO : Singular value 3.112E-05 Weight 1.526E-02 Projections -2.758E-04 -6.149E-05 :INFO : Singular value 3.300E-06 Weight 1.742E-04 Projections 2.303E-04 -1.457E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 110.16 1.399E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 152.22 1.500E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.74 :INFO : Bounds 0.163D+00 0.200D+00 0.509D+01 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 6.16 RED 0.932 PRED 0.027 NEXT 0.029 COND 8.54E-01 :INFOA : Angle MSEC to MSR1 Full 2.12 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.098E-04 |PRATT|= 1.198E-03 ANGLE= 44.8 DEGREES :DIRQ : |MSR1|= 4.011E-05 |PRATT|= 2.485E-03 ANGLE= 83.9 DEGREES :DIR : |MSR1|= 1.169E-04 |PRATT|= 2.759E-03 ANGLE= 71.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.163 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3191414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418931 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77507134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.783 -0.679 -5.743 0.000 partial forces :FOR003: 3.ATOM 22.968 -22.482 4.701 0.000 partial forces :FOR004: 4.ATOM 21.745 11.140 14.544 11.713 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.743 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.482 partial forces :FCA004: 4.ATOM 11.140 14.544 11.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.742681260 0.000000000 -0.678665327 partial forces :FGL003: 3.ATOM 4.701413283 0.000000000 -22.481731872 partial forces :FGL004: 4.ATOM 11.139840316 14.543984650 11.713247728 partial forces ------- LaVO3.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24379E+00 :EFG001: EFG = 2.00039 *10**21 V / m**2 V20 TOT/SRF= -1.14051 -0.02557 V22 TOT/SRF= 0.46334 0.00618 V22M TOT/SRF= -1.25890 -0.04717 V21 TOT/SRF= -0.43015 -0.00652 V21M TOT/SRF= -0.55017 -0.00487 1.12181 -1.25890 -0.43015 2.00039 0.00000 0.00000 -1.25890 0.19513 -0.55017 0.00000 -0.23416 0.00000 -0.43015 -0.55017 -1.31694 0.00000 0.00000 -1.76623 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76589 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28847E+00 :EFG002: EFG = -11.41554 *10**21 V / m**2 V20 TOT/SRF= 2.61617 0.00735 V22 TOT/SRF= -3.41729 -0.01249 V22M TOT/SRF= 9.29693 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92773 9.29693 0.00000 -11.41554 0.00000 0.00000 9.29693 1.90684 0.00000 0.00000 8.39465 0.00000 0.00000 0.00000 3.02089 0.00000 0.00000 3.02089 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96239 *10**21 V / m**2 V20 TOT/SRF= 3.43153 0.62764 V22 TOT/SRF= -0.70835 0.09526 V22M TOT/SRF= -0.30549 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68955 -0.30549 0.00000 -2.75262 0.00000 0.00000 -0.30549 -1.27284 0.00000 0.00000 -1.20977 0.00000 0.00000 0.00000 3.96239 0.00000 0.00000 3.96239 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38937 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80763 *10**21 V / m**2 V20 TOT/SRF= 1.06654 0.16533 V22 TOT/SRF= 1.30086 0.27918 V22M TOT/SRF= -0.53038 0.06379 V21 TOT/SRF= -2.82495 -0.53484 V21M TOT/SRF= -0.81865 0.01567 0.68509 -0.53038 -2.82495 3.80763 0.00000 0.00000 -0.53038 -1.91663 -0.81865 0.00000 -2.84617 0.00000 -2.82495 -0.81865 1.23154 0.00000 0.00000 -0.96146 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49498 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.503887297 -1.015353689 -5.409420696 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.799296280 -53.717362294 21.335501836 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.707839631 26.950587711 42.856395759 37.003625711 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457139E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457139E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187388E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187388E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233786E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233786E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193060E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193060E-03 :DEN : DENSITY INTEGRAL = -30184.33215334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92820 -0.92820 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29029 -0.29029 :VZERO:v0,v0c,v0x -1.82706 -0.92820 -0.89886 v5,v5c,v5x -1.82706 -0.92820 -0.89886 :VZERY:v0,v0c,v0x -1.22117 -0.29029 -0.93088 v5,v5c,v5x -1.22117 -0.29029 -0.93088 :VZERX:v0,v0c,v0x -1.87913 -0.96765 -0.91148 v5,v5c,v5x -1.87913 -0.96765 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 114 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 197 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227476 -4.0225521 -4.0223758 -4.0221941 -2.1127903 :EIG00006: -2.1118725 -2.1117748 -2.1106002 -2.1007336 -2.1004958 :EIG00011: -2.0996477 -2.0994062 -2.0967957 -2.0962402 -2.0951958 :EIG00016: -2.0948933 -1.6364193 -1.6317804 -1.6277005 -1.6244236 :EIG00021: -0.7223456 -0.6818354 -0.6774924 -0.6646769 -0.6567474 :EIG00026: -0.6532477 -0.6304409 -0.6301432 -0.6256607 -0.6224115 :EIG00031: -0.6103644 -0.6081187 -0.4457266 -0.4410617 -0.4370770 :EIG00036: -0.4338392 -0.4214834 -0.4150941 -0.4123444 -0.4095250 :EIG00041: -0.4072790 -0.3814056 -0.3613316 -0.3587046 0.2400175 :EIG00046: 0.2598043 0.2707298 0.2765222 0.3163223 0.3192794 :EIG00051: 0.3225982 0.3490229 0.3503166 0.3521219 0.3617366 :EIG00056: 0.3690179 0.3768564 0.3775888 0.3837108 0.3847302 :EIG00061: 0.3889923 0.3955326 0.4068921 0.4268168 0.4323814 :EIG00066: 0.4505976 0.4593991 0.4721899 0.4788018 0.4810305 :EIG00071: 0.4988596 0.5094595 0.5147689 0.5162885 0.5196341 :EIG00076: 0.5271383 0.5412365 0.5505090 0.5529959 0.5584354 :EIG00081: 0.7171676 0.7287515 0.7309821 0.7436069 0.8044921 :EIG00086: 0.8048475 0.8209062 0.8295422 0.8369214 0.8404475 :EIG00091: 0.8506547 0.8517900 0.9000143 0.9052112 0.9070107 :EIG00096: 0.9136753 0.9151435 0.9201327 0.9217687 0.9252049 :EIG00101: 0.9291548 0.9310031 0.9320518 0.9330747 0.9341195 :EIG00106: 0.9373732 0.9387091 0.9388091 0.9393696 0.9405966 :EIG00111: 0.9432506 0.9444188 0.9454553 0.9481650 0.9486178 :EIG00116: 0.9499387 0.9513817 0.9527108 0.9547069 0.9553438 :EIG00121: 0.9561046 0.9590617 0.9596424 0.9621267 0.9710736 :EIG00126: 0.9937435 1.0072891 1.0137228 1.0159868 1.0207106 :EIG00131: 1.0486241 1.0757884 1.0829860 1.0982571 1.0992516 :EIG00136: 1.1002837 1.1064224 1.1133815 1.1190749 1.1341610 :EIG00141: 1.1368254 1.1606371 1.1943991 1.1991400 1.2131191 :EIG00146: 1.2256833 1.2283459 1.2355883 1.2440751 1.3783175 :EIG00151: 1.4538248 1.4624778 1.5237242 1.5531589 1.5910293 :EIG00156: 1.6539081 1.6833315 1.6872709 1.6936036 1.7096543 :EIG00161: 1.7201104 1.7325265 1.7492172 1.7607388 1.7721013 :EIG00166: 1.7729838 1.7886847 1.8136414 1.8147145 1.8312708 :EIG00171: 1.8375785 1.8764814 1.8909553 1.9086106 1.9132106 :EIG00176: 1.9480026 1.9626922 1.9673263 1.9979796 2.0056686 :EIG00181: 2.0506780 2.0674086 2.0757507 2.1087221 2.1123477 :EIG00186: 2.1399380 2.1451782 2.1517824 2.1595780 2.2357645 :EIG00191: 2.2456508 2.2484850 2.2676344 2.2740048 2.2902154 :EIG00196: 2.3013097 2.3063059 2.3248585 2.3275180 2.4013199 :EIG00201: 2.4089659 2.4188485 2.4373484 2.4658129 2.4814075 :EIG00206: 2.4942450 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4115 0.0330 1.9981 1.9986 1.9984 0.5219 0.4249 0.5004 0.3746 0.5898 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3483 0.1517 0.3664 2.3610 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12576 -1.24075 0.19217 -1.31793 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4585 0.3629 0.4337 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92209 9.28294 1.90354 3.01855 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641958 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8932 0.4085 0.0114 0.6078 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40675 -0.22487 -0.75785 3.16460 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48035 -0.60840 -1.50286 1.02251 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.936380 :SUM : SUM OF EIGENVALUES = -84.996899542 :XSUM : SUM OF EIGENVALUES = -118.386080174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1007029875 Phidc= 30.5109951345 Eimp-TrlogGimp= -2.88300004938 Tr(Sigma*G)/2-Phidc= -19.4102921469 = 16.8337614678 sum_i Sigma_oo(i)*n(i)/2= 17.4423572218 *n/2= 17.5295158443 :EORB -5.7065211374 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076880497 Ry :2S 001: 2S -43.154768890 Ry :2PP001: 2P* -36.189450642 Ry :2P 001: 2P -35.667792951 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.473812888 0.336758445 -0.333305269 0.000000000 :1S 002: 1S -2844.592437961 Ry :2S 002: 2S -451.578061314 Ry :2PP002: 2P* -425.792166734 Ry :2P 002: 2P -395.426891316 Ry :3S 002: 3S -95.583448467 Ry :3PP002: 3P* -84.717463438 Ry :3P 002: 3P -78.798984920 Ry :3DD002: 3D* -59.777164129 Ry :3D 002: 3D -58.511009686 Ry :4S 002: 4S -18.288268456 Ry :4PP002: 4P* -14.291334660 Ry :4P 002: 4P -13.033425282 Ry :4DD002: 4D* -6.484669479 Ry :4D 002: 4D -6.266498299 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.387977883 31.234562659 -16.634634776 0.000000000 :1S 003: 1S -36.456922562 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.122964097 -15.810265522 -28.311623216 -25.290031063 :1S 004: 1S -36.455211150 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214531 0.000000 9866.114076 9983.328607 :RTO002: 2 491.747566 0.000000 537553.462406 538045.209972 :RTO003: 3 14.967831 0.000000 304.062641 319.030472 :RTO004: 4 14.962544 0.000000 304.064461 319.027005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2443701 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5334005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228441 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419584 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93074 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3191414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418931 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000175 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000736 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000760 :DIS : CHARGE DISTANCE ( 0.0011384 for atom 1 spin 1) 0.0002763 :BIG check (qbig,qrms,qtot) 0.379D-03 0.362D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50997 DISTAN 2.176E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 9.861E-04 % Step History 1 1.6580E-01 4.8592E+00 1.1312E-01 1.0000E+00 2 1.2492E-01 1.2442E+00 2.9997E-02 1.0000E+00 3 9.7361E-02 5.7097E-01 9.9933E-03 1.0000E+00 4 1.0357E-01 9.8644E-01 1.3687E-02 1.0000E+00 5 1.0747E-01 6.1719E-01 1.5527E-02 1.0000E+00 6 1.3533E-01 1.0232E+00 3.1119E-02 1.0000E+00 7 1.4962E-01 9.3177E-01 2.7380E-02 1.0000E+00 8 1.6265E-01 9.3177E-01 2.9476E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 44 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.205297E-01 0.000000E+00 -1.136832E-01 6.204695E+00 6.032267E+00 0.000000E+00 2 -3.772314E-02 0.000000E+00 8.035416E-04 1.783191E+00 2.042199E+00 0.000000E+00 3 3.311376E-04 0.000000E+00 1.290731E-01 9.904108E-03 6.753395E-03 0.000000E+00 4 1.149437E-04 0.000000E+00 1.746460E-02 1.392019E-03 1.415979E-03 0.000000E+00 5 6.749026E-08 0.000000E+00 1.843721E-02 5.931996E-04 3.231089E-04 2.315107E-04 6 5.490334E-06 0.000000E+00 6.347670E-02 1.775104E-04 3.231089E-04 -2.315107E-04 7 2.084883E-05 0.000000E+00 -2.248116E-02 4.465050E-05 2.402437E-05 0.000000E+00 8 2.697030E-05 0.000000E+00 -9.784711E-03 2.137829E-06 4.278996E-07 0.000000E+00 :INFO : / 0.656D+01 0.515D+02 :INFO : Ratio Explained 1.984E-07 Expected diagonalization 5.2167E+00 2.5000E-04 :INFO : Singular value 6.065E+00 Weight 1.000E+00 Projections 2.793E-03 -2.157E-03 :INFO : Singular value 2.068E+00 Weight 1.000E+00 Projections -4.782E-04 2.772E-03 :INFO : Singular value 7.822E-03 Weight 9.990E-01 Projections -1.450E-03 -9.909E-04 :INFO : Singular value 1.466E-03 Weight 9.717E-01 Projections 1.456E-03 -1.173E-03 :INFO : Singular value 6.193E-04 Weight 8.599E-01 Projections 7.869E-04 9.101E-05 :INFO : Singular value 2.749E-04 Weight 5.474E-01 Projections 1.366E-03 7.094E-04 :INFO : Singular value 1.922E-05 Weight 5.873E-03 Projections 4.689E-04 5.353E-05 :INFO : Singular value 4.066E-07 Weight 2.645E-06 Projections 5.011E-04 -1.463E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 49.83 4.724E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 5.60 3.425E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.71 :INFO : Bounds 0.126D+00 0.200D+00 0.176D+02 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 5.52 RED 2.405 PRED 0.029 NEXT 0.009 COND 7.58E-01 :INFOA : Angle MSEC to MSR1 Full 0.20 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.376E-04 |PRATT|= 5.416E-03 ANGLE= 9.9 DEGREES :DIRQ : |MSR1|= 1.825E-04 |PRATT|= 3.609E-03 ANGLE= 57.4 DEGREES :DIR : |MSR1|= 4.741E-04 |PRATT|= 6.508E-03 ANGLE= 29.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.126 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3187798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322745 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228536 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419029 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77162226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.783 -0.679 -5.743 0.000 partial forces :FOR003: 3.ATOM 22.969 -22.483 4.701 0.000 partial forces :FOR004: 4.ATOM 21.745 11.140 14.545 11.714 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.743 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.483 partial forces :FCA004: 4.ATOM 11.140 14.545 11.714 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.742725965 0.000000000 -0.678595244 partial forces :FGL003: 3.ATOM 4.700867060 0.000000000 -22.482799635 partial forces :FGL004: 4.ATOM 11.140322189 14.544772543 11.713594648 partial forces ------- LaVO3.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24380E+00 :EFG001: EFG = 2.00039 *10**21 V / m**2 V20 TOT/SRF= -1.14050 -0.02557 V22 TOT/SRF= 0.46334 0.00618 V22M TOT/SRF= -1.25890 -0.04717 V21 TOT/SRF= -0.43016 -0.00652 V21M TOT/SRF= -0.55018 -0.00487 1.12181 -1.25890 -0.43016 2.00039 0.00000 0.00000 -1.25890 0.19513 -0.55018 0.00000 -0.23415 0.00000 -0.43016 -0.55018 -1.31694 0.00000 0.00000 -1.76624 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76589 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28846E+00 :EFG002: EFG = -11.41557 *10**21 V / m**2 V20 TOT/SRF= 2.61619 0.00735 V22 TOT/SRF= -3.41733 -0.01249 V22M TOT/SRF= 9.29695 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92778 9.29695 0.00000 -11.41557 0.00000 0.00000 9.29695 1.90687 0.00000 0.00000 8.39466 0.00000 0.00000 0.00000 3.02091 0.00000 0.00000 3.02091 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96178 *10**21 V / m**2 V20 TOT/SRF= 3.43100 0.62761 V22 TOT/SRF= -0.70839 0.09525 V22M TOT/SRF= -0.30550 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68928 -0.30550 0.00000 -2.75234 0.00000 0.00000 -0.30550 -1.27250 0.00000 0.00000 -1.20943 0.00000 0.00000 0.00000 3.96178 0.00000 0.00000 3.96178 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38945 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80702 *10**21 V / m**2 V20 TOT/SRF= 1.06642 0.16532 V22 TOT/SRF= 1.30064 0.27917 V22M TOT/SRF= -0.53040 0.06378 V21 TOT/SRF= -2.82448 -0.53482 V21M TOT/SRF= -0.81869 0.01567 0.68494 -0.53040 -2.82448 3.80702 0.00000 0.00000 -0.53040 -1.91633 -0.81869 0.00000 -2.84591 0.00000 -2.82448 -0.81869 1.23139 0.00000 0.00000 -0.96111 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49508 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.518314643 -1.012714642 -5.424592663 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.795059939 -53.711910110 21.337752124 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.701790511 26.947529584 42.851540419 37.001225200 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457142E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457142E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187307E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187307E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233786E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233786E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193053E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193053E-03 :DEN : DENSITY INTEGRAL = -30184.33243221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92819 -0.92819 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82704 -0.92819 -0.89885 v5,v5c,v5x -1.82704 -0.92819 -0.89885 :VZERY:v0,v0c,v0x -1.22115 -0.29028 -0.93087 v5,v5c,v5x -1.22115 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87911 -0.96763 -0.91148 v5,v5c,v5x -1.87911 -0.96763 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 204 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227116 -4.0225162 -4.0223398 -4.0221582 -2.1127568 :EIG00006: -2.1118389 -2.1117412 -2.1105665 -2.1006999 -2.1004621 :EIG00011: -2.0996140 -2.0993725 -2.0967620 -2.0962064 -2.0951620 :EIG00016: -2.0948595 -1.6364320 -1.6317930 -1.6277133 -1.6244364 :EIG00021: -0.7223505 -0.6818393 -0.6774966 -0.6646817 -0.6567517 :EIG00026: -0.6532521 -0.6304446 -0.6301468 -0.6256642 -0.6224148 :EIG00031: -0.6103672 -0.6081214 -0.4457378 -0.4410734 -0.4370889 :EIG00036: -0.4338512 -0.4214960 -0.4151057 -0.4123560 -0.4095365 :EIG00041: -0.4072900 -0.3814158 -0.3613417 -0.3587148 0.2400180 :EIG00046: 0.2598059 0.2707268 0.2765248 0.3163289 0.3192859 :EIG00051: 0.3226048 0.3490202 0.3503129 0.3521189 0.3617346 :EIG00056: 0.3690159 0.3768546 0.3775874 0.3837099 0.3847285 :EIG00061: 0.3889905 0.3955296 0.4068878 0.4268152 0.4323817 :EIG00066: 0.4505943 0.4593944 0.4721852 0.4787970 0.4810259 :EIG00071: 0.4988547 0.5094548 0.5147645 0.5162857 0.5196318 :EIG00076: 0.5271345 0.5412323 0.5505056 0.5529930 0.5584327 :EIG00081: 0.7171873 0.7287725 0.7310031 0.7436295 0.8045122 :EIG00086: 0.8048688 0.8209263 0.8295643 0.8369451 0.8404709 :EIG00091: 0.8506736 0.8518112 0.9000311 0.9052361 0.9070279 :EIG00096: 0.9136689 0.9151411 0.9201208 0.9217591 0.9251936 :EIG00101: 0.9291491 0.9309986 0.9320513 0.9330637 0.9341080 :EIG00106: 0.9373619 0.9386996 0.9387994 0.9393592 0.9405848 :EIG00111: 0.9432458 0.9444088 0.9454446 0.9481541 0.9486074 :EIG00116: 0.9499270 0.9513711 0.9526990 0.9546956 0.9553325 :EIG00121: 0.9560934 0.9590513 0.9596306 0.9621150 0.9710625 :EIG00126: 0.9937339 1.0073085 1.0137139 1.0159772 1.0207026 :EIG00131: 1.0486129 1.0757960 1.0829814 1.0982614 1.0992543 :EIG00136: 1.1002859 1.1064190 1.1133784 1.1190678 1.1341687 :EIG00141: 1.1368267 1.1606326 1.1943874 1.1991279 1.2131093 :EIG00146: 1.2256736 1.2283369 1.2355789 1.2440637 1.3783113 :EIG00151: 1.4538178 1.4624696 1.5237167 1.5531523 1.5910225 :EIG00156: 1.6539100 1.6833273 1.6872637 1.6935961 1.7096515 :EIG00161: 1.7201086 1.7325189 1.7492098 1.7607364 1.7721010 :EIG00166: 1.7729802 1.7886825 1.8136355 1.8147091 1.8312685 :EIG00171: 1.8375747 1.8764769 1.8909506 1.9086060 1.9132092 :EIG00176: 1.9479967 1.9626892 1.9673222 1.9979733 2.0056632 :EIG00181: 2.0506752 2.0674059 2.0757446 2.1087202 2.1123478 :EIG00186: 2.1399296 2.1451775 2.1517800 2.1595744 2.2357577 :EIG00191: 2.2456440 2.2484792 2.2676293 2.2739985 2.2902093 :EIG00196: 2.3013040 2.3063002 2.3248522 2.3275108 2.4013151 :EIG00201: 2.4089615 2.4188435 2.4373447 2.4658050 2.4814029 :EIG00206: 2.4942400 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4114 0.0330 1.9981 1.9986 1.9984 0.5218 0.4249 0.5003 0.3745 0.5898 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3482 0.1517 0.3664 2.3609 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12574 -1.24070 0.19215 -1.31789 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4338 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92213 9.28294 1.90357 3.01856 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641941 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3932 3.8932 0.4085 0.0114 0.6078 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40641 -0.22489 -0.75739 3.16380 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8932 0.4115 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48015 -0.60844 -1.50247 1.02232 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.935942 :SUM : SUM OF EIGENVALUES = -84.996582067 :XSUM : SUM OF EIGENVALUES = -118.385341593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1007029875 Phidc= 30.5109951345 Eimp-TrlogGimp= -2.88300004938 Tr(Sigma*G)/2-Phidc= -19.4102921469 = 16.8337614678 sum_i Sigma_oo(i)*n(i)/2= 17.4423572218 *n/2= 17.5295158443 :EORB -5.7065211374 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076837462 Ry :2S 001: 2S -43.154721551 Ry :2PP001: 2P* -36.189403638 Ry :2P 001: 2P -35.667745928 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.462913080 0.334384411 -0.320118080 0.000000000 :1S 002: 1S -2844.592452108 Ry :2S 002: 2S -451.578074355 Ry :2PP002: 2P* -425.792179971 Ry :2P 002: 2P -395.426904481 Ry :3S 002: 3S -95.583460231 Ry :3PP002: 3P* -84.717475262 Ry :3P 002: 3P -78.798996694 Ry :3DD002: 3D* -59.777176037 Ry :3D 002: 3D -58.511021575 Ry :4S 002: 4S -18.288280067 Ry :4PP002: 4P* -14.291346319 Ry :4P 002: 4P -13.033436991 Ry :4DD002: 4D* -6.484681296 Ry :4D 002: 4D -6.266510132 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.382447607 31.227046452 -16.636981954 0.000000000 :1S 003: 1S -36.456921475 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.115258108 -15.806497374 -28.305620268 -25.286576503 :1S 004: 1S -36.455209952 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214465 0.000000 9866.114113 9983.328578 :RTO002: 2 491.752427 0.000000 537553.462578 538045.215005 :RTO003: 3 14.967572 0.000000 304.062638 319.030210 :RTO004: 4 14.962286 0.000000 304.064458 319.026744 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2444532 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5332401 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229150 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419408 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93026 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3187798 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322745 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228536 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419029 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000359 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000445 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000474 :DIS : CHARGE DISTANCE ( 0.0009320 for atom 1 spin 1) 0.0002215 :BIG check (qbig,qrms,qtot) 0.311D-03 0.296D-03 0.221D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50990 DISTAN 1.811E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 8.913E-04 % Step History 1 1.2492E-01 1.2442E+00 2.9997E-02 1.0000E+00 2 9.7361E-02 5.7097E-01 9.9933E-03 1.0000E+00 3 1.0357E-01 9.8644E-01 1.3687E-02 1.0000E+00 4 1.0747E-01 6.1719E-01 1.5527E-02 1.0000E+00 5 1.3533E-01 1.0232E+00 3.1119E-02 1.0000E+00 6 1.4962E-01 9.3177E-01 2.7380E-02 1.0000E+00 7 1.6265E-01 2.4045E+00 2.9476E-02 1.0000E+00 8 1.2553E-01 2.4045E+00 8.5318E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 45 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 6.029062E-01 0.000000E+00 6.980138E-02 5.615653E+00 5.367378E+00 0.000000E+00 2 -2.494503E-02 0.000000E+00 1.976138E-01 2.363801E+00 3.189341E+00 0.000000E+00 3 2.665850E-04 0.000000E+00 -1.254942E-02 1.749974E-02 1.848357E-02 0.000000E+00 4 1.326037E-04 0.000000E+00 -1.154115E-02 2.234753E-03 2.577216E-03 0.000000E+00 5 2.470922E-05 0.000000E+00 2.129814E-02 6.754507E-04 3.654894E-04 0.000000E+00 6 1.810951E-05 0.000000E+00 -5.677891E-02 1.197766E-04 2.376099E-04 0.000000E+00 7 -6.426629E-07 0.000000E+00 -4.752855E-02 1.338573E-05 2.224790E-06 0.000000E+00 8 -1.088463E-07 0.000000E+00 4.180872E-01 2.657889E-06 1.783996E-05 0.000000E+00 :INFO : / 0.422D+01 0.931D+01 :INFO : Ratio Explained 4.762E-07 Expected diagonalization 5.8611E+00 2.5000E-04 :INFO : Singular value 5.445E+00 Weight 1.000E+00 Projections -6.598E-04 -1.580E-03 :INFO : Singular value 3.168E+00 Weight 1.000E+00 Projections -1.850E-03 2.357E-03 :INFO : Singular value 1.848E-02 Weight 9.998E-01 Projections -1.623E-03 1.076E-03 :INFO : Singular value 2.886E-03 Weight 9.926E-01 Projections 4.371E-03 -5.175E-03 :INFO : Singular value 3.801E-04 Weight 6.980E-01 Projections 2.849E-03 1.396E-03 :INFO : Singular value 2.061E-04 Weight 4.047E-01 Projections -1.719E-03 1.581E-03 :INFO : Singular value 1.789E-05 Weight 5.093E-03 Projections 1.829E-03 6.830E-05 :INFO : Singular value 2.180E-06 Weight 7.603E-05 Projections -6.563E-04 -1.037E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 129.84 4.632E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 84.54 8.033E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.70 :INFO : Bounds 0.117D+00 0.200D+00 0.800D+01 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 5.05 RED 0.858 PRED 0.009 NEXT 0.019 COND 6.81E-01 :INFOA : Angle MSEC to MSR1 Full 0.56 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.058E-03 |PRATT|= 4.122E-03 ANGLE= 10.8 DEGREES :DIRQ : |MSR1|= 4.597E-04 |PRATT|= 3.262E-03 ANGLE= 59.8 DEGREES :DIR : |MSR1|= 1.154E-03 |PRATT|= 5.257E-03 ANGLE= 33.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.117 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3178464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228786 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419270 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77193796 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.785 -0.678 -5.745 0.000 partial forces :FOR003: 3.ATOM 22.971 -22.485 4.701 0.000 partial forces :FOR004: 4.ATOM 21.747 11.141 14.546 11.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.745 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.485 partial forces :FCA004: 4.ATOM 11.141 14.546 11.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.744710743 0.000000000 -0.678330231 partial forces :FGL003: 3.ATOM 4.700770170 0.000000000 -22.484863658 partial forces :FGL004: 4.ATOM 11.141032210 14.545920151 11.714648697 partial forces ------- LaVO3.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24382E+00 :EFG001: EFG = 2.00035 *10**21 V / m**2 V20 TOT/SRF= -1.14048 -0.02558 V22 TOT/SRF= 0.46334 0.00618 V22M TOT/SRF= -1.25887 -0.04718 V21 TOT/SRF= -0.43019 -0.00652 V21M TOT/SRF= -0.55017 -0.00487 1.12179 -1.25887 -0.43019 2.00035 0.00000 0.00000 -1.25887 0.19512 -0.55017 0.00000 -0.23413 0.00000 -0.43019 -0.55017 -1.31691 0.00000 0.00000 -1.76622 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76592 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28842E+00 :EFG002: EFG = -11.41565 *10**21 V / m**2 V20 TOT/SRF= 2.61623 0.00735 V22 TOT/SRF= -3.41748 -0.01249 V22M TOT/SRF= 9.29695 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92795 9.29695 0.00000 -11.41565 0.00000 0.00000 9.29695 1.90700 0.00000 0.00000 8.39469 0.00000 0.00000 0.00000 3.02096 0.00000 0.00000 3.02096 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47073 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71645E+00 :EFG003: EFG = 3.96023 *10**21 V / m**2 V20 TOT/SRF= 3.42966 0.62754 V22 TOT/SRF= -0.70850 0.09525 V22M TOT/SRF= -0.30552 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68861 -0.30552 0.00000 -2.75168 0.00000 0.00000 -0.30552 -1.27162 0.00000 0.00000 -1.20855 0.00000 0.00000 0.00000 3.96023 0.00000 0.00000 3.96023 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38965 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72280E+00 :EFG004: EFG = 3.80547 *10**21 V / m**2 V20 TOT/SRF= 1.06610 0.16530 V22 TOT/SRF= 1.30007 0.27914 V22M TOT/SRF= -0.53048 0.06378 V21 TOT/SRF= -2.82329 -0.53476 V21M TOT/SRF= -0.81880 0.01566 0.68456 -0.53048 -2.82329 3.80547 0.00000 0.00000 -0.53048 -1.91559 -0.81880 0.00000 -2.84526 0.00000 -2.82329 -0.81880 1.23102 0.00000 0.00000 -0.96021 MAIN DIRECTIONS OF THE EFG -0.8944 0.6972 -0.7956 -0.0602 1.0000 1.0000 1.0000 0.6837 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49535 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.542654609 -1.005478579 -5.450691051 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.782171305 -53.695376390 21.344457711 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.684169326 26.938465857 42.837110807 36.994676360 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457150E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457150E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187102E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187102E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233838E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233838E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193096E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193096E-03 :DEN : DENSITY INTEGRAL = -30184.33313108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92815 -0.92815 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29025 -0.29025 :VZERO:v0,v0c,v0x -1.82700 -0.92815 -0.89884 v5,v5c,v5x -1.82700 -0.92815 -0.89884 :VZERY:v0,v0c,v0x -1.22111 -0.29025 -0.93086 v5,v5c,v5x -1.22111 -0.29025 -0.93086 :VZERX:v0,v0c,v0x -1.87907 -0.96760 -0.91147 v5,v5c,v5x -1.87907 -0.96760 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 190 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226227 -4.0224272 -4.0222509 -4.0220692 -2.1126740 :EIG00006: -2.1117560 -2.1116583 -2.1104834 -2.1006166 -2.1003788 :EIG00011: -2.0995306 -2.0992889 -2.0966786 -2.0961228 -2.0950783 :EIG00016: -2.0947757 -1.6364624 -1.6318235 -1.6277438 -1.6244669 :EIG00021: -0.7223643 -0.6818508 -0.6775086 -0.6646952 -0.6567641 :EIG00026: -0.6532647 -0.6304557 -0.6301574 -0.6256745 -0.6224250 :EIG00031: -0.6103760 -0.6081301 -0.4457655 -0.4411021 -0.4371181 :EIG00036: -0.4338807 -0.4215266 -0.4151338 -0.4123845 -0.4095646 :EIG00041: -0.4073170 -0.3814411 -0.3613666 -0.3587399 0.2400177 :EIG00046: 0.2598082 0.2707178 0.2765297 0.3163439 0.3193003 :EIG00051: 0.3226197 0.3490121 0.3503019 0.3521097 0.3617280 :EIG00056: 0.3690092 0.3768488 0.3775824 0.3837061 0.3847225 :EIG00061: 0.3889846 0.3955204 0.4068756 0.4268099 0.4323808 :EIG00066: 0.4505844 0.4593810 0.4721717 0.4787834 0.4810125 :EIG00071: 0.4988406 0.5094412 0.5147517 0.5162769 0.5196244 :EIG00076: 0.5271233 0.5412201 0.5504952 0.5529836 0.5584241 :EIG00081: 0.7172355 0.7288242 0.7310545 0.7436851 0.8045615 :EIG00086: 0.8049210 0.8209756 0.8296186 0.8370035 0.8405284 :EIG00091: 0.8507202 0.8518634 0.9000724 0.9052976 0.9070703 :EIG00096: 0.9136535 0.9151353 0.9200923 0.9217362 0.9251663 :EIG00101: 0.9291357 0.9309878 0.9320512 0.9330376 0.9340804 :EIG00106: 0.9373351 0.9386773 0.9387764 0.9393344 0.9405567 :EIG00111: 0.9432350 0.9443851 0.9454192 0.9481281 0.9485828 :EIG00116: 0.9498991 0.9513459 0.9526709 0.9546686 0.9553057 :EIG00121: 0.9560666 0.9590266 0.9596025 0.9620873 0.9710353 :EIG00126: 0.9937103 1.0073558 1.0136915 1.0159534 1.0206822 :EIG00131: 1.0485848 1.0758145 1.0829690 1.0982705 1.0992606 :EIG00136: 1.1002911 1.1064100 1.1133702 1.1190496 1.1341873 :EIG00141: 1.1368295 1.1606210 1.1943583 1.1990979 1.2130846 :EIG00146: 1.2256490 1.2283143 1.2355552 1.2440352 1.3782948 :EIG00151: 1.4537993 1.4624485 1.5236972 1.5531349 1.5910048 :EIG00156: 1.6539136 1.6833158 1.6872448 1.6935764 1.7096436 :EIG00161: 1.7201031 1.7324990 1.7491905 1.7607291 1.7720988 :EIG00166: 1.7729703 1.7886760 1.8136199 1.8146945 1.8312619 :EIG00171: 1.8375644 1.8764645 1.8909381 1.9085937 1.9132047 :EIG00176: 1.9479812 1.9626810 1.9673109 1.9979567 2.0056487 :EIG00181: 2.0506675 2.0673981 2.0757286 2.1087146 2.1123471 :EIG00186: 2.1399081 2.1451750 2.1517733 2.1595646 2.2357399 :EIG00191: 2.2456264 2.2484640 2.2676157 2.2739820 2.2901932 :EIG00196: 2.3012887 2.3062848 2.3248355 2.3274919 2.4013021 :EIG00201: 2.4089495 2.4188300 2.4373346 2.4657844 2.4813904 :EIG00206: 2.4942265 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4110 0.0330 1.9981 1.9986 1.9984 0.5217 0.4248 0.5002 0.3745 0.5897 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3664 2.3605 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12570 -1.24061 0.19210 -1.31780 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1607 1.7513 1.7469 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4554 0.2946 0.4585 0.3629 0.4339 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92220 9.28298 1.90354 3.01866 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6363 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: 0.0155 0.3933 3.8932 0.4085 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40556 -0.22495 -0.75627 3.16183 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636693 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9309 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2849 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8932 0.4115 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47965 -0.60852 -1.50151 1.02186 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.934866 :SUM : SUM OF EIGENVALUES = -84.995946659 :XSUM : SUM OF EIGENVALUES = -118.383805115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1007029875 Phidc= 30.5109951345 Eimp-TrlogGimp= -2.88300004938 Tr(Sigma*G)/2-Phidc= -19.4102921469 = 16.8337614678 sum_i Sigma_oo(i)*n(i)/2= 17.4423572218 *n/2= 17.5295158443 :EORB -5.7065211374 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076732854 Ry :2S 001: 2S -43.154605350 Ry :2PP001: 2P* -36.189288390 Ry :2P 001: 2P -35.667630623 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.444515864 0.328090664 -0.299918104 0.000000000 :1S 002: 1S -2844.592484745 Ry :2S 002: 2S -451.578104683 Ry :2PP002: 2P* -425.792210714 Ry :2P 002: 2P -395.426935072 Ry :3S 002: 3S -95.583487831 Ry :3PP002: 3P* -84.717502993 Ry :3P 002: 3P -78.799024316 Ry :3DD002: 3D* -59.777203951 Ry :3D 002: 3D -58.511049446 Ry :4S 002: 4S -18.288307271 Ry :4PP002: 4P* -14.291373630 Ry :4P 002: 4P -13.033464410 Ry :4DD002: 4D* -6.484708978 Ry :4D 002: 4D -6.266537852 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.368024014 31.207822893 -16.642383030 0.000000000 :1S 003: 1S -36.456921872 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.095604957 -15.796750169 -28.290177788 -25.277999755 :1S 004: 1S -36.455210606 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846923 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213691 0.000000 9866.114218 9983.327909 :RTO002: 2 491.754218 0.000000 537553.462939 538045.217157 :RTO003: 3 14.967542 0.000000 304.062632 319.030174 :RTO004: 4 14.962262 0.000000 304.064453 319.026715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2446412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5328372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229797 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419552 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92927 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3178464 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228786 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419270 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000701 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000390 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0004204 for atom 1 spin 1) 0.0001228 :BIG check (qbig,qrms,qtot) 0.140D-03 0.137D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50969 DISTAN 9.676E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 7.097E-04 % Step History 1 9.7361E-02 5.7097E-01 9.9933E-03 1.0000E+00 2 1.0357E-01 9.8644E-01 1.3687E-02 1.0000E+00 3 1.0747E-01 6.1719E-01 1.5527E-02 1.0000E+00 4 1.3533E-01 1.0232E+00 3.1119E-02 1.0000E+00 5 1.4962E-01 9.3177E-01 2.7380E-02 1.0000E+00 6 1.6265E-01 2.4045E+00 2.9476E-02 1.0000E+00 7 1.2553E-01 8.5757E-01 8.5318E-03 1.0000E+00 8 1.1678E-01 8.5757E-01 1.8743E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 46 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.279306E+00 0.000000E+00 3.590339E-01 4.559070E+00 5.280498E+00 0.000000E+00 2 -6.075634E-03 0.000000E+00 1.259863E-01 3.434132E+00 3.985488E+00 0.000000E+00 3 2.604864E-04 0.000000E+00 1.240521E-01 3.954882E-03 4.712423E-03 0.000000E+00 4 8.560351E-05 0.000000E+00 -8.785073E-02 2.239402E-03 2.445382E-03 0.000000E+00 5 1.895264E-05 0.000000E+00 -8.238438E-02 5.479435E-04 3.329255E-04 0.000000E+00 6 2.732879E-06 2.299820E-06 -1.001166E-01 3.432226E-05 8.922090E-05 0.000000E+00 7 2.732879E-06 -2.299820E-06 4.607340E-01 1.682698E-05 5.089939E-06 0.000000E+00 8 -1.340872E-07 0.000000E+00 4.741460E-01 4.605389E-06 2.972354E-05 0.000000E+00 :INFO : / 0.256D+01 0.356D+01 :INFO : Ratio Explained 2.829E-07 Expected diagonalization 5.6815E+00 2.5000E-04 :INFO : Singular value 5.632E+00 Weight 1.000E+00 Projections 7.349E-04 3.535E-04 :INFO : Singular value 3.765E+00 Weight 1.000E+00 Projections -2.536E-03 -1.792E-03 :INFO : Singular value 5.113E-03 Weight 9.976E-01 Projections 2.905E-03 -2.402E-03 :INFO : Singular value 2.479E-03 Weight 9.899E-01 Projections 2.313E-03 -4.355E-03 :INFO : Singular value 3.478E-04 Weight 6.594E-01 Projections -1.855E-03 -7.119E-04 :INFO : Singular value 8.376E-05 Weight 1.009E-01 Projections 1.707E-03 -2.664E-04 :INFO : Singular value 2.814E-05 Weight 1.251E-02 Projections -8.390E-04 -1.238E-04 :INFO : Singular value 4.948E-06 Weight 3.916E-04 Projections -9.161E-04 -8.463E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 156.22 2.045E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 32.55 2.483E+02 :INFOA : Angle MSEC to MSR1 Cauchy -0.56 :INFO : Bounds 0.137D+00 0.200D+00 0.633D+01 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 5.46 RED 0.638 PRED 0.019 NEXT 0.024 COND 7.04E-01 :INFOA : Angle MSEC to MSR1 Full 4.42 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.182E-04 |PRATT|= 2.383E-03 ANGLE= 18.0 DEGREES :DIRQ : |MSR1|= 5.378E-05 |PRATT|= 2.598E-03 ANGLE= 74.0 DEGREES :DIR : |MSR1|= 1.298E-04 |PRATT|= 3.525E-03 ANGLE= 48.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.137 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3177291 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228855 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419304 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77270399 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.790 -0.677 -5.751 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.488 4.702 0.000 partial forces :FOR004: 4.ATOM 21.749 11.142 14.547 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.751 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.702 0.000 -22.488 partial forces :FCA004: 4.ATOM 11.142 14.547 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.750609155 0.000000000 -0.677387915 partial forces :FGL003: 3.ATOM 4.702074681 0.000000000 -22.487553497 partial forces :FGL004: 4.ATOM 11.141715688 14.546933019 11.716676605 partial forces ------- LaVO3.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24382E+00 :EFG001: EFG = 2.00033 *10**21 V / m**2 V20 TOT/SRF= -1.14047 -0.02558 V22 TOT/SRF= 0.46334 0.00618 V22M TOT/SRF= -1.25886 -0.04718 V21 TOT/SRF= -0.43018 -0.00652 V21M TOT/SRF= -0.55017 -0.00487 1.12179 -1.25886 -0.43018 2.00033 0.00000 0.00000 -1.25886 0.19511 -0.55017 0.00000 -0.23412 0.00000 -0.43018 -0.55017 -1.31690 0.00000 0.00000 -1.76621 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76592 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28842E+00 :EFG002: EFG = -11.41566 *10**21 V / m**2 V20 TOT/SRF= 2.61624 0.00735 V22 TOT/SRF= -3.41750 -0.01249 V22M TOT/SRF= 9.29695 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92798 9.29695 0.00000 -11.41566 0.00000 0.00000 9.29695 1.90701 0.00000 0.00000 8.39469 0.00000 0.00000 0.00000 3.02097 0.00000 0.00000 3.02097 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47073 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71645E+00 :EFG003: EFG = 3.96007 *10**21 V / m**2 V20 TOT/SRF= 3.42952 0.62754 V22 TOT/SRF= -0.70848 0.09525 V22M TOT/SRF= -0.30551 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68852 -0.30551 0.00000 -2.75158 0.00000 0.00000 -0.30551 -1.27156 0.00000 0.00000 -1.20849 0.00000 0.00000 0.00000 3.96007 0.00000 0.00000 3.96007 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38966 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72279E+00 :EFG004: EFG = 3.80530 *10**21 V / m**2 V20 TOT/SRF= 1.06607 0.16530 V22 TOT/SRF= 1.30001 0.27914 V22M TOT/SRF= -0.53047 0.06378 V21 TOT/SRF= -2.82315 -0.53476 V21M TOT/SRF= -0.81880 0.01566 0.68452 -0.53047 -2.82315 3.80530 0.00000 0.00000 -0.53047 -1.91551 -0.81880 0.00000 -0.96013 0.00000 -2.82315 -0.81880 1.23099 0.00000 0.00000 -2.84517 MAIN DIRECTIONS OF THE EFG -0.8944 -0.7956 0.6972 -0.0602 1.0000 1.0000 1.0000 -0.6514 0.6837 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49537 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.531998958 -1.004716102 -5.439996142 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.783840574 -53.697396879 21.343893736 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.686274216 26.938976761 42.839020986 36.995659030 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457157E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457157E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187076E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187076E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233813E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233813E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193075E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193075E-03 :DEN : DENSITY INTEGRAL = -30184.33412608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92815 -0.92815 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29025 -0.29025 :VZERO:v0,v0c,v0x -1.82699 -0.92815 -0.89884 v5,v5c,v5x -1.82699 -0.92815 -0.89884 :VZERY:v0,v0c,v0x -1.22110 -0.29025 -0.93086 v5,v5c,v5x -1.22110 -0.29025 -0.93086 :VZERX:v0,v0c,v0x -1.87906 -0.96759 -0.91147 v5,v5c,v5x -1.87906 -0.96759 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226158 -4.0224203 -4.0222439 -4.0220623 -2.1126676 :EIG00006: -2.1117496 -2.1116519 -2.1104770 -2.1006102 -2.1003724 :EIG00011: -2.0995242 -2.0992825 -2.0966721 -2.0961164 -2.0950719 :EIG00016: -2.0947693 -1.6364631 -1.6318241 -1.6277445 -1.6244676 :EIG00021: -0.7223653 -0.6818516 -0.6775095 -0.6646960 -0.6567649 :EIG00026: -0.6532655 -0.6304564 -0.6301582 -0.6256752 -0.6224257 :EIG00031: -0.6103767 -0.6081308 -0.4457666 -0.4411031 -0.4371192 :EIG00036: -0.4338818 -0.4215277 -0.4151349 -0.4123855 -0.4095656 :EIG00041: -0.4073180 -0.3814420 -0.3613675 -0.3587408 0.2400174 :EIG00046: 0.2598082 0.2707170 0.2765299 0.3163449 0.3193013 :EIG00051: 0.3226207 0.3490113 0.3503010 0.3521089 0.3617274 :EIG00056: 0.3690088 0.3768483 0.3775819 0.3837057 0.3847219 :EIG00061: 0.3889841 0.3955197 0.4068747 0.4268095 0.4323806 :EIG00066: 0.4505836 0.4593800 0.4721707 0.4787825 0.4810116 :EIG00071: 0.4988396 0.5094403 0.5147508 0.5162762 0.5196238 :EIG00076: 0.5271225 0.5412193 0.5504945 0.5529830 0.5584235 :EIG00081: 0.7172391 0.7288280 0.7310582 0.7436891 0.8045652 :EIG00086: 0.8049250 0.8209793 0.8296227 0.8370080 0.8405328 :EIG00091: 0.8507240 0.8518674 0.9000759 0.9053023 0.9070739 :EIG00096: 0.9136535 0.9151361 0.9200925 0.9217368 0.9251664 :EIG00101: 0.9291366 0.9309889 0.9320528 0.9330380 0.9340809 :EIG00106: 0.9373356 0.9386778 0.9387771 0.9393350 0.9405571 :EIG00111: 0.9432363 0.9443858 0.9454198 0.9481287 0.9485834 :EIG00116: 0.9498995 0.9513464 0.9526714 0.9546691 0.9553062 :EIG00121: 0.9560672 0.9590272 0.9596029 0.9620877 0.9710351 :EIG00126: 0.9937098 1.0073597 1.0136904 1.0159524 1.0206810 :EIG00131: 1.0485832 1.0758162 1.0829683 1.0982715 1.0992615 :EIG00136: 1.1002919 1.1064098 1.1133700 1.1190487 1.1341890 :EIG00141: 1.1368301 1.1606206 1.1943567 1.1990963 1.2130833 :EIG00146: 1.2256478 1.2283131 1.2355541 1.2440338 1.3782936 :EIG00151: 1.4537980 1.4624468 1.5236958 1.5531337 1.5910035 :EIG00156: 1.6539135 1.6833149 1.6872435 1.6935751 1.7096429 :EIG00161: 1.7201025 1.7324975 1.7491891 1.7607284 1.7720986 :EIG00166: 1.7729695 1.7886752 1.8136187 1.8146934 1.8312612 :EIG00171: 1.8375637 1.8764636 1.8909373 1.9085929 1.9132043 :EIG00176: 1.9479800 1.9626801 1.9673097 1.9979551 2.0056472 :EIG00181: 2.0506667 2.0673974 2.0757273 2.1087139 2.1123469 :EIG00186: 2.1399065 2.1451747 2.1517727 2.1595637 2.2357386 :EIG00191: 2.2456252 2.2484627 2.2676145 2.2739807 2.2901919 :EIG00196: 2.3012874 2.3062836 2.3248340 2.3274904 2.4013009 :EIG00201: 2.4089483 2.4188288 2.4373336 2.4657828 2.4813890 :EIG00206: 2.4942253 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532808 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4110 0.0330 1.9981 1.9986 1.9984 0.5217 0.4248 0.5002 0.3745 0.5897 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3664 2.3605 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12570 -1.24061 0.19210 -1.31780 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724404 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3787 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4554 0.2946 0.4585 0.3629 0.4339 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92228 9.28309 1.90358 3.01869 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641958 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6363 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: 0.0155 0.3933 3.8932 0.4085 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40550 -0.22495 -0.75619 3.16169 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9309 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2849 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8932 0.4115 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47961 -0.60853 -1.50144 1.02182 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.934786 :SUM : SUM OF EIGENVALUES = -84.995856776 :XSUM : SUM OF EIGENVALUES = -118.383652313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1007029875 Phidc= 30.5109951345 Eimp-TrlogGimp= -2.88300004938 Tr(Sigma*G)/2-Phidc= -19.4102921469 = 16.8337614678 sum_i Sigma_oo(i)*n(i)/2= 17.4423572218 *n/2= 17.5295158443 :EORB -5.7065211374 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076724446 Ry :2S 001: 2S -43.154595721 Ry :2PP001: 2P* -36.189278863 Ry :2P 001: 2P -35.667621090 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.451002925 0.327503927 -0.310072275 0.000000000 :1S 002: 1S -2844.592481202 Ry :2S 002: 2S -451.578101415 Ry :2PP002: 2P* -425.792207388 Ry :2P 002: 2P -395.426931766 Ry :3S 002: 3S -95.583485117 Ry :3PP002: 3P* -84.717500250 Ry :3P 002: 3P -78.799021606 Ry :3DD002: 3D* -59.777201158 Ry :3D 002: 3D -58.511046665 Ry :4S 002: 4S -18.288305579 Ry :4PP002: 4P* -14.291371993 Ry :4P 002: 4P -13.033462846 Ry :4DD002: 4D* -6.484707578 Ry :4D 002: 4D -6.266536478 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.366984798 31.206412089 -16.642820020 0.000000000 :1S 003: 1S -36.456920257 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.094197945 -15.795863038 -28.289181647 -25.277381538 :1S 004: 1S -36.455209079 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846923 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213507 0.000000 9866.114229 9983.327736 :RTO002: 2 491.755010 0.000000 537553.462714 538045.217724 :RTO003: 3 14.967559 0.000000 304.062631 319.030190 :RTO004: 4 14.962281 0.000000 304.064452 319.026733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2446743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5328084 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228731 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419576 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92880 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3177291 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228855 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419304 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000355 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000395 :DIS : CHARGE DISTANCE ( 0.0003767 for atom 1 spin 1) 0.0001010 :BIG check (qbig,qrms,qtot) 0.126D-03 0.121D-03 0.101D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50967 DISTAN 7.581E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 6.976E-04 % Step History 1 1.0357E-01 9.8644E-01 1.3687E-02 1.0000E+00 2 1.0747E-01 6.1719E-01 1.5527E-02 1.0000E+00 3 1.3533E-01 1.0232E+00 3.1119E-02 1.0000E+00 4 1.4962E-01 9.3177E-01 2.7380E-02 1.0000E+00 5 1.6265E-01 2.4045E+00 2.9476E-02 1.0000E+00 6 1.2553E-01 8.5757E-01 8.5318E-03 1.0000E+00 7 1.1678E-01 6.3800E-01 1.8743E-02 1.0000E+00 8 1.3674E-01 6.3800E-01 2.3690E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 47 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.207367E+00 0.000000E+00 1.855232E-01 4.073450E+00 5.167973E+00 0.000000E+00 2 -3.860684E-03 0.000000E+00 1.848729E-01 3.811338E+00 3.920905E+00 0.000000E+00 3 2.440868E-03 0.000000E+00 -1.038251E-01 1.119757E-01 1.136930E-01 0.000000E+00 4 4.789361E-04 0.000000E+00 -5.612229E-02 2.927072E-03 3.592393E-03 0.000000E+00 5 2.088691E-05 0.000000E+00 -8.723624E-02 2.633114E-04 2.264504E-04 0.000000E+00 6 6.634464E-06 0.000000E+00 4.396824E-01 3.374317E-05 4.449875E-05 0.000000E+00 7 7.010441E-07 0.000000E+00 4.398682E-01 9.176928E-06 6.973615E-06 0.000000E+00 8 -1.241758E-07 0.000000E+00 2.036913E-01 2.900764E-06 1.265391E-05 0.000000E+00 :INFO : / 0.266D+01 0.337D+01 :INFO : Ratio Explained 2.316E-07 Expected diagonalization 5.7128E+00 5.1755E-04 :INFO : Singular value 5.600E+00 Weight 1.000E+00 Projections 6.442E-04 4.536E-04 :INFO : Singular value 3.645E+00 Weight 1.000E+00 Projections 3.850E-04 -1.604E-03 :INFO : Singular value 1.137E-01 Weight 1.000E+00 Projections 1.013E-03 -6.053E-04 :INFO : Singular value 3.615E-03 Weight 9.799E-01 Projections 3.980E-04 9.766E-04 :INFO : Singular value 2.277E-04 Weight 1.621E-01 Projections 4.144E-04 -8.576E-07 :INFO : Singular value 4.607E-05 Weight 7.861E-03 Projections -1.288E-03 -4.235E-05 :INFO : Singular value 1.482E-05 Weight 8.190E-04 Projections -7.216E-04 1.529E-05 :INFO : Singular value 5.645E-06 Weight 1.190E-04 Projections 4.519E-05 1.807E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 147.87 2.243E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 69.68 5.921E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.20 :INFO : Bounds 0.157D+00 0.200D+00 0.670D+01 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 6.06 RED 0.887 PRED 0.024 NEXT 0.022 COND 7.00E-01 :INFOA : Angle MSEC to MSR1 Full 61.34 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.346E-05 |PRATT|= 2.072E-03 ANGLE= 138.9 DEGREES :DIRQ : |MSR1|= 1.795E-05 |PRATT|= 2.553E-03 ANGLE= 101.2 DEGREES :DIR : |MSR1|= 2.243E-05 |PRATT|= 3.288E-03 ANGLE= 113.9 DEGREES :MIX : MSR1 REGULARIZATION: 5.18E-04 GREED: 0.157 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3177212 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228828 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419311 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77275924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.790 -0.677 -5.750 0.000 partial forces :FOR003: 3.ATOM 22.977 -22.491 4.701 0.000 partial forces :FOR004: 4.ATOM 21.753 11.143 14.550 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.750 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.491 partial forces :FCA004: 4.ATOM 11.143 14.550 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.750068417 0.000000000 -0.677212175 partial forces :FGL003: 3.ATOM 4.701073716 0.000000000 -22.490984790 partial forces :FGL004: 4.ATOM 11.143113723 14.549839339 11.718277492 partial forces ------- LaVO3.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24383E+00 :EFG001: EFG = 2.00029 *10**21 V / m**2 V20 TOT/SRF= -1.14044 -0.02558 V22 TOT/SRF= 0.46334 0.00618 V22M TOT/SRF= -1.25883 -0.04718 V21 TOT/SRF= -0.43017 -0.00652 V21M TOT/SRF= -0.55016 -0.00487 1.12177 -1.25883 -0.43017 2.00029 0.00000 0.00000 -1.25883 0.19510 -0.55016 0.00000 -0.23412 0.00000 -0.43017 -0.55016 -1.31687 0.00000 0.00000 -1.76617 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76592 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28842E+00 :EFG002: EFG = -11.41568 *10**21 V / m**2 V20 TOT/SRF= 2.61625 0.00735 V22 TOT/SRF= -3.41751 -0.01249 V22M TOT/SRF= 9.29696 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92800 9.29696 0.00000 -11.41568 0.00000 0.00000 9.29696 1.90702 0.00000 0.00000 8.39470 0.00000 0.00000 0.00000 3.02098 0.00000 0.00000 3.02098 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47073 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71645E+00 :EFG003: EFG = 3.96008 *10**21 V / m**2 V20 TOT/SRF= 3.42953 0.62754 V22 TOT/SRF= -0.70844 0.09525 V22M TOT/SRF= -0.30548 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68848 -0.30548 0.00000 -2.75154 0.00000 0.00000 -0.30548 -1.27160 0.00000 0.00000 -1.20854 0.00000 0.00000 0.00000 3.96008 0.00000 0.00000 3.96008 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38964 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72279E+00 :EFG004: EFG = 3.80530 *10**21 V / m**2 V20 TOT/SRF= 1.06607 0.16530 V22 TOT/SRF= 1.30002 0.27914 V22M TOT/SRF= -0.53045 0.06378 V21 TOT/SRF= -2.82315 -0.53476 V21M TOT/SRF= -0.81878 0.01566 0.68452 -0.53045 -2.82315 3.80530 0.00000 0.00000 -0.53045 -1.91551 -0.81878 0.00000 -2.84513 0.00000 -2.82315 -0.81878 1.23100 0.00000 0.00000 -0.96016 MAIN DIRECTIONS OF THE EFG -0.8944 0.6971 -0.7956 -0.0602 1.0000 1.0000 1.0000 0.6837 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49535 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.528430608 -1.004011575 -5.436497562 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.785183640 -53.698864883 21.343836549 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.687672041 26.939311817 42.840271953 36.996335005 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457161E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457161E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187076E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187076E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233774E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233774E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193038E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193038E-03 :DEN : DENSITY INTEGRAL = -30184.33416088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92815 -0.92815 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29024 -0.29024 :VZERO:v0,v0c,v0x -1.82700 -0.92815 -0.89884 v5,v5c,v5x -1.82700 -0.92815 -0.89884 :VZERY:v0,v0c,v0x -1.22110 -0.29024 -0.93086 v5,v5c,v5x -1.22110 -0.29024 -0.93086 :VZERX:v0,v0c,v0x -1.87906 -0.96759 -0.91147 v5,v5c,v5x -1.87906 -0.96759 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0723 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 196 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226129 -4.0224174 -4.0222410 -4.0220593 -2.1126648 :EIG00006: -2.1117467 -2.1116491 -2.1104742 -2.1006075 -2.1003697 :EIG00011: -2.0995214 -2.0992798 -2.0966695 -2.0961137 -2.0950692 :EIG00016: -2.0947666 -1.6364643 -1.6318254 -1.6277457 -1.6244688 :EIG00021: -0.7223648 -0.6818509 -0.6775088 -0.6646955 -0.6567643 :EIG00026: -0.6532649 -0.6304557 -0.6301575 -0.6256745 -0.6224249 :EIG00031: -0.6103758 -0.6081299 -0.4457674 -0.4411040 -0.4371201 :EIG00036: -0.4338827 -0.4215287 -0.4151357 -0.4123864 -0.4095665 :EIG00041: -0.4073187 -0.3814426 -0.3613681 -0.3587414 0.2400183 :EIG00046: 0.2598091 0.2707176 0.2765309 0.3163461 0.3193025 :EIG00051: 0.3226220 0.3490121 0.3503016 0.3521096 0.3617282 :EIG00056: 0.3690094 0.3768491 0.3775827 0.3837065 0.3847227 :EIG00061: 0.3889849 0.3955204 0.4068754 0.4268103 0.4323816 :EIG00066: 0.4505844 0.4593807 0.4721714 0.4787831 0.4810123 :EIG00071: 0.4988403 0.5094410 0.5147516 0.5162771 0.5196246 :EIG00076: 0.5271233 0.5412200 0.5504953 0.5529838 0.5584244 :EIG00081: 0.7172409 0.7288299 0.7310602 0.7436911 0.8045671 :EIG00086: 0.8049270 0.8209813 0.8296248 0.8370100 0.8405349 :EIG00091: 0.8507258 0.8518694 0.9000774 0.9053045 0.9070754 :EIG00096: 0.9136531 0.9151359 0.9200911 0.9217356 0.9251651 :EIG00101: 0.9291358 0.9309883 0.9320526 0.9330367 0.9340795 :EIG00106: 0.9373341 0.9386766 0.9387759 0.9393336 0.9405556 :EIG00111: 0.9432355 0.9443845 0.9454184 0.9481273 0.9485821 :EIG00116: 0.9498981 0.9513451 0.9526700 0.9546677 0.9553048 :EIG00121: 0.9560658 0.9590259 0.9596015 0.9620863 0.9710341 :EIG00126: 0.9937092 1.0073616 1.0136901 1.0159519 1.0206808 :EIG00131: 1.0485827 1.0758171 1.0829685 1.0982722 1.0992622 :EIG00136: 1.1002926 1.1064100 1.1133702 1.1190486 1.1341901 :EIG00141: 1.1368305 1.1606206 1.1943560 1.1990957 1.2130830 :EIG00146: 1.2256475 1.2283128 1.2355537 1.2440332 1.3782938 :EIG00151: 1.4537982 1.4624468 1.5236959 1.5531338 1.5910036 :EIG00156: 1.6539143 1.6833152 1.6872436 1.6935752 1.7096434 :EIG00161: 1.7201032 1.7324976 1.7491892 1.7607290 1.7720994 :EIG00166: 1.7729700 1.7886757 1.8136188 1.8146937 1.8312617 :EIG00171: 1.8375639 1.8764640 1.8909376 1.9085932 1.9132048 :EIG00176: 1.9479802 1.9626806 1.9673101 1.9979553 2.0056475 :EIG00181: 2.0506671 2.0673978 2.0757275 2.1087144 2.1123475 :EIG00186: 2.1399064 2.1451752 2.1517731 2.1595640 2.2357387 :EIG00191: 2.2456253 2.2484629 2.2676148 2.2739809 2.2901921 :EIG00196: 2.3012877 2.3062838 2.3248342 2.3274905 2.4013012 :EIG00201: 2.4089487 2.4188292 2.4373340 2.4657828 2.4813894 :EIG00206: 2.4942256 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.528996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4072 0.0330 1.9981 1.9986 1.9984 0.5207 0.4243 0.5000 0.3743 0.5879 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3663 2.3567 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10634 -1.21240 0.18703 -1.29337 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4336 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92202 9.28331 1.90334 3.01869 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6363 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40438 -0.22464 -0.75605 3.16043 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636627 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2849 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4115 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47926 -0.60819 -1.50081 1.02155 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.916042 :SUM : SUM OF EIGENVALUES = -85.011015967 :XSUM : SUM OF EIGENVALUES = -118.378691901 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1018950805 Phidc= 30.5088089476 Eimp-TrlogGimp= -2.89664983552 Tr(Sigma*G)/2-Phidc= -19.4069138671 = 16.8344775572 sum_i Sigma_oo(i)*n(i)/2= 17.4437689929 *n/2= 17.5290054446 :EORB -5.70552794136 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076720205 Ry :2S 001: 2S -43.154591375 Ry :2PP001: 2P* -36.189274507 Ry :2P 001: 2P -35.667616735 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.452692852 0.326941220 -0.313113809 0.000000000 :1S 002: 1S -2844.592483137 Ry :2S 002: 2S -451.578103252 Ry :2PP002: 2P* -425.792209241 Ry :2P 002: 2P -395.426933614 Ry :3S 002: 3S -95.583486931 Ry :3PP002: 3P* -84.717502065 Ry :3P 002: 3P -78.799023421 Ry :3DD002: 3D* -59.777202969 Ry :3D 002: 3D -58.511048476 Ry :4S 002: 4S -18.288307379 Ry :4PP002: 4P* -14.291373790 Ry :4P 002: 4P -13.033464639 Ry :4DD002: 4D* -6.484709350 Ry :4D 002: 4D -6.266538248 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.366997697 31.206313946 -16.643031455 0.000000000 :1S 003: 1S -36.456918501 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.094097732 -15.795698416 -28.289180431 -25.277322851 :1S 004: 1S -36.455207255 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846923 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213546 0.000000 9866.114228 9983.327773 :RTO002: 2 491.757234 0.000000 537553.462727 538045.219961 :RTO003: 3 14.967515 0.000000 304.062631 319.030146 :RTO004: 4 14.962234 0.000000 304.064451 319.026685 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2420930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5289962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228576 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418944 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91010 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3177212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228828 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419311 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032236 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000380 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000384 :DIS : CHARGE DISTANCE ( 0.0032236 for atom 1 spin 1) 0.0006726 :BIG check (qbig,qrms,qtot) 0.107D-02 0.102D-02 0.673D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50967 DISTAN 5.866E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 2.179E-03 % Step History 1 1.0747E-01 6.1719E-01 1.5527E-02 1.0000E+00 2 1.3533E-01 1.0232E+00 3.1119E-02 1.0000E+00 3 1.4962E-01 9.3177E-01 2.7380E-02 1.0000E+00 4 1.6265E-01 2.4045E+00 2.9476E-02 1.0000E+00 5 1.2553E-01 8.5757E-01 8.5318E-03 1.0000E+00 6 1.1678E-01 6.3800E-01 1.8743E-02 1.0000E+00 7 1.3674E-01 8.8702E-01 2.3690E-02 1.0000E+00 8 1.5681E-01 8.8702E-01 2.2381E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 48 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.041265E-01 0.000000E+00 7.351184E-02 7.898743E+00 8.399647E+00 0.000000E+00 2 -2.003871E-04 0.000000E+00 6.953762E-02 1.008995E-01 1.039117E-01 0.000000E+00 3 6.451845E-06 0.000000E+00 1.130365E-01 2.353166E-04 2.597990E-04 0.000000E+00 4 1.826835E-06 7.573345E-07 1.084321E-01 9.562724E-05 9.929976E-05 0.000000E+00 5 1.826835E-06 -7.573345E-07 7.542283E-02 2.206800E-05 2.018678E-05 0.000000E+00 6 -2.391623E-07 0.000000E+00 5.852194E-02 3.931071E-06 -3.548819E-06 0.000000E+00 7 4.377409E-08 0.000000E+00 5.820169E-03 6.670984E-07 1.169298E-06 0.000000E+00 8 3.150397E-09 0.000000E+00 -3.469910E-04 1.590528E-07 1.101924E-07 0.000000E+00 :INFO : / 0.128D+02 0.157D+02 :INFO : Ratio Explained 4.901E-07 Expected diagonalization 2.4666E-07 2.5000E-04 :INFO : Singular value 8.405E+00 Weight 1.000E+00 Projections 4.993E-03 -6.308E-03 :INFO : Singular value 1.039E-01 Weight 1.000E+00 Projections 2.127E-03 1.272E-03 :INFO : Singular value 2.924E-04 Weight 5.777E-01 Projections -5.400E-04 4.287E-03 :INFO : Singular value 9.438E-05 Weight 1.247E-01 Projections 1.400E-03 7.089E-04 :INFO : Singular value 2.084E-05 Weight 6.900E-03 Projections 1.855E-03 -5.343E-05 :INFO : Singular value 4.662E-06 Weight 3.476E-04 Projections 2.464E-03 5.235E-06 :INFO : Singular value 1.117E-06 Weight 1.997E-05 Projections 1.399E-03 -2.610E-08 :INFO : Singular value 7.947E-08 Weight 1.011E-07 Projections 4.138E-03 2.544E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 6.10 1.486E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 169.70 2.002E+02 :INFOA : Angle MSEC to MSR1 Cauchy -0.96 :INFO : Bounds 0.124D+00 0.200D+00 0.234D+02 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 5.99 RED 5.420 PRED 0.022 NEXT 0.006 COND 1.05E+00 :INFOA : Angle MSEC to MSR1 Full 0.25 Limited by Atoms F by Step F :DIRP : |MSR1|= 8.857E-04 |PRATT|= 1.585E-02 ANGLE= 5.8 DEGREES :DIRQ : |MSR1|= 3.370E-04 |PRATT|= 7.976E-03 ANGLE= 44.5 DEGREES :DIR : |MSR1|= 9.476E-04 |PRATT|= 1.774E-02 ANGLE= 19.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.124 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3183865 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323267 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228643 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419148 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78707696 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.789 -0.677 -5.750 0.000 partial forces :FOR003: 3.ATOM 22.979 -22.493 4.701 0.000 partial forces :FOR004: 4.ATOM 21.754 11.144 14.551 11.719 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.750 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.493 partial forces :FCA004: 4.ATOM 11.144 14.551 11.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.749611371 0.000000000 -0.677070355 partial forces :FGL003: 3.ATOM 4.700805094 0.000000000 -22.492550937 partial forces :FGL004: 4.ATOM 11.143613401 14.551091522 11.719012154 partial forces ------- LaVO3.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24381E+00 :EFG001: EFG = 2.00033 *10**21 V / m**2 V20 TOT/SRF= -1.14047 -0.02558 V22 TOT/SRF= 0.46334 0.00618 V22M TOT/SRF= -1.25885 -0.04718 V21 TOT/SRF= -0.43016 -0.00652 V21M TOT/SRF= -0.55017 -0.00487 1.12179 -1.25885 -0.43016 2.00033 0.00000 0.00000 -1.25885 0.19511 -0.55017 0.00000 -0.23413 0.00000 -0.43016 -0.55017 -1.31690 0.00000 0.00000 -1.76619 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76590 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28844E+00 :EFG002: EFG = -11.41562 *10**21 V / m**2 V20 TOT/SRF= 2.61621 0.00735 V22 TOT/SRF= -3.41741 -0.01249 V22M TOT/SRF= 9.29696 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92788 9.29696 0.00000 -11.41562 0.00000 0.00000 9.29696 1.90695 0.00000 0.00000 8.39469 0.00000 0.00000 0.00000 3.02094 0.00000 0.00000 3.02094 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71646E+00 :EFG003: EFG = 3.96122 *10**21 V / m**2 V20 TOT/SRF= 3.43052 0.62759 V22 TOT/SRF= -0.70839 0.09525 V22M TOT/SRF= -0.30548 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68900 -0.30548 0.00000 -2.75207 0.00000 0.00000 -0.30548 -1.27222 0.00000 0.00000 -1.20916 0.00000 0.00000 0.00000 3.96122 0.00000 0.00000 3.96122 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38950 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80645 *10**21 V / m**2 V20 TOT/SRF= 1.06631 0.16531 V22 TOT/SRF= 1.30043 0.27916 V22M TOT/SRF= -0.53041 0.06378 V21 TOT/SRF= -2.82404 -0.53480 V21M TOT/SRF= -0.81872 0.01566 0.68480 -0.53041 -2.82404 3.80645 0.00000 0.00000 -0.53041 -1.91607 -0.81872 0.00000 -2.84565 0.00000 -2.82404 -0.81872 1.23127 0.00000 0.00000 -0.96081 MAIN DIRECTIONS OF THE EFG -0.8944 0.6972 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6837 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49517 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.526337548 -1.008238624 -5.433586437 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.794227309 -53.710223193 21.339743081 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.699891762 26.945871835 42.849989618 37.001010902 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457152E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457152E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187224E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187224E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233738E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233738E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193007E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193007E-03 :DEN : DENSITY INTEGRAL = -30184.33312868 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92817 -0.92817 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29027 -0.29027 :VZERO:v0,v0c,v0x -1.82702 -0.92817 -0.89885 v5,v5c,v5x -1.82702 -0.92817 -0.89885 :VZERY:v0,v0c,v0x -1.22113 -0.29027 -0.93087 v5,v5c,v5x -1.22113 -0.29027 -0.93087 :VZERX:v0,v0c,v0x -1.87909 -0.96762 -0.91147 v5,v5c,v5x -1.87909 -0.96762 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226777 -4.0224822 -4.0223059 -4.0221242 -2.1127252 :EIG00006: -2.1118072 -2.1117095 -2.1105348 -2.1006682 -2.1004304 :EIG00011: -2.0995822 -2.0993406 -2.0967303 -2.0961746 -2.0951302 :EIG00016: -2.0948276 -1.6364434 -1.6318045 -1.6277247 -1.6244478 :EIG00021: -0.7223549 -0.6818426 -0.6775001 -0.6646858 -0.6567554 :EIG00026: -0.6532558 -0.6304477 -0.6301496 -0.6256669 -0.6224174 :EIG00031: -0.6103693 -0.6081234 -0.4457482 -0.4410841 -0.4370999 :EIG00036: -0.4338623 -0.4215075 -0.4151162 -0.4123667 -0.4095470 :EIG00041: -0.4073000 -0.3814250 -0.3613507 -0.3587240 0.2400185 :EIG00046: 0.2598074 0.2707240 0.2765274 0.3163353 0.3192921 :EIG00051: 0.3226112 0.3490180 0.3503095 0.3521162 0.3617329 :EIG00056: 0.3690141 0.3768532 0.3775864 0.3837093 0.3847271 :EIG00061: 0.3889891 0.3955270 0.4068842 0.4268141 0.4323823 :EIG00066: 0.4505916 0.4593904 0.4721813 0.4787930 0.4810220 :EIG00071: 0.4988506 0.5094508 0.5147609 0.5162836 0.5196302 :EIG00076: 0.5271315 0.5412290 0.5505029 0.5529907 0.5584308 :EIG00081: 0.7172056 0.7287921 0.7310225 0.7436505 0.8045311 :EIG00086: 0.8048888 0.8209453 0.8295852 0.8369674 0.8404929 :EIG00091: 0.8506916 0.8518313 0.9000471 0.9052597 0.9070443 :EIG00096: 0.9136633 0.9151391 0.9201103 0.9217507 0.9251835 :EIG00101: 0.9291444 0.9309949 0.9320515 0.9330542 0.9340978 :EIG00106: 0.9373521 0.9386915 0.9387910 0.9393501 0.9405745 :EIG00111: 0.9432421 0.9444001 0.9454353 0.9481446 0.9485984 :EIG00116: 0.9499168 0.9513619 0.9526887 0.9546857 0.9553227 :EIG00121: 0.9560836 0.9590424 0.9596204 0.9621049 0.9710525 :EIG00126: 0.9937253 1.0073269 1.0137057 1.0159684 1.0206950 :EIG00131: 1.0486024 1.0758033 1.0829770 1.0982653 1.0992572 :EIG00136: 1.1002882 1.1064160 1.1133755 1.1190612 1.1341762 :EIG00141: 1.1368280 1.1606284 1.1943764 1.1991166 1.2131003 :EIG00146: 1.2256647 1.2283287 1.2355703 1.2440531 1.3783054 :EIG00151: 1.4538112 1.4624617 1.5237096 1.5531460 1.5910161 :EIG00156: 1.6539114 1.6833232 1.6872570 1.6935891 1.7096488 :EIG00161: 1.7201069 1.7325115 1.7492027 1.7607339 1.7721009 :EIG00166: 1.7729769 1.7886801 1.8136297 1.8147039 1.8312661 :EIG00171: 1.8375710 1.8764725 1.8909462 1.9086017 1.9132076 :EIG00176: 1.9479909 1.9626861 1.9673179 1.9979670 2.0056576 :EIG00181: 2.0506723 2.0674030 2.0757386 2.1087181 2.1123475 :EIG00186: 2.1399214 2.1451766 2.1517775 2.1595706 2.2357510 :EIG00191: 2.2456374 2.2484734 2.2676243 2.2739923 2.2902033 :EIG00196: 2.3012983 2.3062944 2.3248459 2.3275037 2.4013102 :EIG00201: 2.4089571 2.4188386 2.4373410 2.4657973 2.4813982 :EIG00206: 2.4942350 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4074 0.0330 1.9981 1.9986 1.9984 0.5207 0.4244 0.5001 0.3743 0.5879 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3662 2.3569 0.6604 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10636 -1.21248 0.18708 -1.29344 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92195 9.28329 1.90331 3.01865 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8932 0.4084 0.0114 0.6077 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40499 -0.22460 -0.75686 3.16184 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636622 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47962 -0.60813 -1.50150 1.02189 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.916827 :SUM : SUM OF EIGENVALUES = -85.011511691 :XSUM : SUM OF EIGENVALUES = -118.379847589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1018950805 Phidc= 30.5088089476 Eimp-TrlogGimp= -2.89664983552 Tr(Sigma*G)/2-Phidc= -19.4069138671 = 16.8344775572 sum_i Sigma_oo(i)*n(i)/2= 17.4437689929 *n/2= 17.5290054446 :EORB -5.70552794136 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076796647 Ry :2S 001: 2S -43.154676178 Ry :2PP001: 2P* -36.189358626 Ry :2P 001: 2P -35.667700895 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.455895855 0.330610325 -0.313907381 0.000000000 :1S 002: 1S -2844.592463060 Ry :2S 002: 2S -451.578084521 Ry :2PP002: 2P* -425.792190273 Ry :2P 002: 2P -395.426914733 Ry :3S 002: 3S -95.583469623 Ry :3PP002: 3P* -84.717484691 Ry :3P 002: 3P -78.799006097 Ry :3DD002: 3D* -59.777185509 Ry :3D 002: 3D -58.511031036 Ry :4S 002: 4S -18.288289730 Ry :4PP002: 4P* -14.291356040 Ry :4P 002: 4P -13.033446777 Ry :4DD002: 4D* -6.484691227 Ry :4D 002: 4D -6.266520085 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.377569237 31.220423732 -16.639036843 0.000000000 :1S 003: 1S -36.456917616 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.108543430 -15.802934935 -28.300444936 -25.283678664 :1S 004: 1S -36.455206220 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213896 0.000000 9866.114152 9983.328049 :RTO002: 2 491.755137 0.000000 537553.462628 538045.217765 :RTO003: 3 14.967624 0.000000 304.062634 319.030257 :RTO004: 4 14.962339 0.000000 304.064454 319.026793 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2419657 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5292898 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228035 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418900 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91088 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3183865 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323267 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228643 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419148 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000392 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000253 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000269 :DIS : CHARGE DISTANCE ( 0.0028520 for atom 1 spin 1) 0.0005941 :BIG check (qbig,qrms,qtot) 0.951D-03 0.902D-03 0.594D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50982 DISTAN 5.226E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.954E-03 % Step History 1 1.3533E-01 1.0232E+00 3.1119E-02 1.0000E+00 2 1.4962E-01 9.3177E-01 2.7380E-02 1.0000E+00 3 1.6265E-01 2.4045E+00 2.9476E-02 1.0000E+00 4 1.2553E-01 8.5757E-01 8.5318E-03 1.0000E+00 5 1.1678E-01 6.3800E-01 1.8743E-02 1.0000E+00 6 1.3674E-01 8.8702E-01 2.3690E-02 1.0000E+00 7 1.5681E-01 5.4199E+00 2.2381E-02 1.0000E+00 8 1.2368E-01 5.4199E+00 6.4071E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 49 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.962269E-01 0.000000E+00 1.617412E-02 7.863434E+00 8.452032E+00 0.000000E+00 2 -3.995691E-04 0.000000E+00 7.243631E-02 1.340886E-01 1.432940E-01 0.000000E+00 3 -2.784033E-05 0.000000E+00 6.616482E-02 2.346355E-03 2.678180E-04 1.266899E-04 4 -6.667080E-06 0.000000E+00 4.225588E-02 1.168643E-04 2.678180E-04 -1.266899E-04 5 -1.519188E-06 0.000000E+00 2.242348E-02 1.247116E-05 -7.327652E-05 0.000000E+00 6 3.170763E-08 0.000000E+00 -3.951499E-02 1.858345E-07 1.722736E-06 0.000000E+00 7 -6.341796E-08 6.552481E-08 -4.744387E-02 9.744352E-07 3.517100E-07 8.247916E-08 8 -6.341796E-08 -6.552481E-08 4.632955E-01 7.600550E-07 3.517100E-07 -8.247916E-08 :INFO : / 0.558D+01 0.132D+02 :INFO : Ratio Explained 8.223E-07 Expected diagonalization 7.5277E-07 2.5000E-04 :INFO : Singular value 8.538E+00 Weight 1.000E+00 Projections 6.637E-03 -5.551E-03 :INFO : Singular value 1.438E-01 Weight 1.000E+00 Projections -1.707E-03 1.507E-03 :INFO : Singular value 5.999E-04 Weight 8.520E-01 Projections -1.151E-04 1.237E-03 :INFO : Singular value 2.848E-04 Weight 5.647E-01 Projections -1.368E-03 7.795E-03 :INFO : Singular value 4.226E-05 Weight 2.779E-02 Projections 4.709E-03 -5.088E-05 :INFO : Singular value 2.045E-06 Weight 6.689E-05 Projections 1.897E-03 -1.270E-06 :INFO : Singular value 3.445E-07 Weight 1.899E-06 Projections 4.364E-03 -1.110E-07 :INFO : Singular value 2.806E-07 Weight 1.259E-06 Projections -1.310E-03 6.204E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 170.06 1.600E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 177.41 1.506E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.114D+00 0.200D+00 0.213D+02 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 5.88 RED 0.892 PRED 0.006 NEXT 0.007 COND 1.07E+00 :INFOA : Angle MSEC to MSR1 Full 1.99 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.360E-04 |PRATT|= 1.385E-02 ANGLE= 5.8 DEGREES :DIRQ : |MSR1|= 1.328E-04 |PRATT|= 7.152E-03 ANGLE= 45.3 DEGREES :DIR : |MSR1|= 3.613E-04 |PRATT|= 1.559E-02 ANGLE= 19.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.114 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3186488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228551 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419088 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366427 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78651458 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.787 -0.678 -5.747 0.000 partial forces :FOR003: 3.ATOM 22.976 -22.490 4.701 0.000 partial forces :FOR004: 4.ATOM 21.752 11.143 14.550 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.747 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.490 partial forces :FCA004: 4.ATOM 11.143 14.550 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.747493818 0.000000000 -0.677628299 partial forces :FGL003: 3.ATOM 4.700706238 0.000000000 -22.489799461 partial forces :FGL004: 4.ATOM 11.142936900 14.549544682 11.717332238 partial forces ------- LaVO3.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24380E+00 :EFG001: EFG = 2.00035 *10**21 V / m**2 V20 TOT/SRF= -1.14048 -0.02557 V22 TOT/SRF= 0.46334 0.00618 V22M TOT/SRF= -1.25887 -0.04717 V21 TOT/SRF= -0.43016 -0.00652 V21M TOT/SRF= -0.55017 -0.00487 1.12180 -1.25887 -0.43016 2.00035 0.00000 0.00000 -1.25887 0.19512 -0.55017 0.00000 -0.23414 0.00000 -0.43016 -0.55017 -1.31692 0.00000 0.00000 -1.76621 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76590 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28845E+00 :EFG002: EFG = -11.41560 *10**21 V / m**2 V20 TOT/SRF= 2.61619 0.00735 V22 TOT/SRF= -3.41737 -0.01249 V22M TOT/SRF= 9.29696 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92782 9.29696 0.00000 -11.41560 0.00000 0.00000 9.29696 1.90691 0.00000 0.00000 8.39468 0.00000 0.00000 0.00000 3.02092 0.00000 0.00000 3.02092 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96168 *10**21 V / m**2 V20 TOT/SRF= 3.43091 0.62760 V22 TOT/SRF= -0.70837 0.09525 V22M TOT/SRF= -0.30548 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68921 -0.30548 0.00000 -2.75227 0.00000 0.00000 -0.30548 -1.27247 0.00000 0.00000 -1.20941 0.00000 0.00000 0.00000 3.96168 0.00000 0.00000 3.96168 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38945 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80691 *10**21 V / m**2 V20 TOT/SRF= 1.06640 0.16532 V22 TOT/SRF= 1.30060 0.27917 V22M TOT/SRF= -0.53039 0.06378 V21 TOT/SRF= -2.82439 -0.53482 V21M TOT/SRF= -0.81869 0.01567 0.68492 -0.53039 -2.82439 3.80691 0.00000 0.00000 -0.53039 -1.91629 -0.81869 0.00000 -2.84584 0.00000 -2.82439 -0.81869 1.23137 0.00000 0.00000 -0.96107 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49509 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.531620698 -1.010091097 -5.438615957 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.797871036 -53.714728126 21.338272624 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.704545665 26.948480851 42.853660687 37.002745744 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457147E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457147E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187280E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187280E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233722E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233722E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192990E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192990E-03 :DEN : DENSITY INTEGRAL = -30184.33237255 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82704 -0.92818 -0.89885 v5,v5c,v5x -1.82704 -0.92818 -0.89885 :VZERY:v0,v0c,v0x -1.22114 -0.29028 -0.93087 v5,v5c,v5x -1.22114 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87911 -0.96763 -0.91148 v5,v5c,v5x -1.87911 -0.96763 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 197 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227024 -4.0225069 -4.0223305 -4.0221489 -2.1127481 :EIG00006: -2.1118302 -2.1117325 -2.1105578 -2.1006913 -2.1004535 :EIG00011: -2.0996053 -2.0993638 -2.0967534 -2.0961978 -2.0951534 :EIG00016: -2.0948508 -1.6364364 -1.6317975 -1.6277177 -1.6244408 :EIG00021: -0.7223510 -0.6818392 -0.6774966 -0.6646821 -0.6567518 :EIG00026: -0.6532522 -0.6304445 -0.6301465 -0.6256638 -0.6224144 :EIG00031: -0.6103665 -0.6081207 -0.4457415 -0.4410772 -0.4370929 :EIG00036: -0.4338553 -0.4215003 -0.4151094 -0.4123599 -0.4095403 :EIG00041: -0.4072935 -0.3814189 -0.3613447 -0.3587179 0.2400189 :EIG00046: 0.2598070 0.2707266 0.2765263 0.3163315 0.3192883 :EIG00051: 0.3226073 0.3490204 0.3503127 0.3521189 0.3617347 :EIG00056: 0.3690160 0.3768549 0.3775880 0.3837106 0.3847289 :EIG00061: 0.3889908 0.3955297 0.4068877 0.4268158 0.4323830 :EIG00066: 0.4505945 0.4593943 0.4721852 0.4787970 0.4810259 :EIG00071: 0.4988546 0.5094548 0.5147646 0.5162863 0.5196325 :EIG00076: 0.5271348 0.5412326 0.5505061 0.5529936 0.5584334 :EIG00081: 0.7171922 0.7287778 0.7310083 0.7436352 0.8045174 :EIG00086: 0.8048743 0.8209316 0.8295701 0.8369513 0.8404769 :EIG00091: 0.8506785 0.8518168 0.9000353 0.9052426 0.9070322 :EIG00096: 0.9136666 0.9151396 0.9201164 0.9217554 0.9251894 :EIG00101: 0.9291467 0.9309964 0.9320504 0.9330596 0.9341036 :EIG00106: 0.9373576 0.9386960 0.9387956 0.9393552 0.9405805 :EIG00111: 0.9432436 0.9444048 0.9454405 0.9481499 0.9486034 :EIG00116: 0.9499227 0.9513671 0.9526946 0.9546914 0.9553283 :EIG00121: 0.9560891 0.9590475 0.9596263 0.9621108 0.9710587 :EIG00126: 0.9937308 1.0073137 1.0137112 1.0159741 1.0207000 :EIG00131: 1.0486095 1.0757978 1.0829800 1.0982624 1.0992551 :EIG00136: 1.1002864 1.1064180 1.1133773 1.1190658 1.1341708 :EIG00141: 1.1368268 1.1606310 1.1943836 1.1991240 1.2131065 :EIG00146: 1.2256708 1.2283343 1.2355762 1.2440602 1.3783098 :EIG00151: 1.4538160 1.4624673 1.5237147 1.5531505 1.5910207 :EIG00156: 1.6539104 1.6833261 1.6872619 1.6935942 1.7096509 :EIG00161: 1.7201083 1.7325167 1.7492077 1.7607359 1.7721015 :EIG00166: 1.7729794 1.7886817 1.8136338 1.8147077 1.8312677 :EIG00171: 1.8375735 1.8764757 1.8909494 1.9086047 1.9132087 :EIG00176: 1.9479949 1.9626883 1.9673209 1.9979714 2.0056615 :EIG00181: 2.0506742 2.0674049 2.0757428 2.1087194 2.1123475 :EIG00186: 2.1399269 2.1451771 2.1517791 2.1595731 2.2357555 :EIG00191: 2.2456419 2.2484773 2.2676278 2.2739966 2.2902075 :EIG00196: 2.3013023 2.3062984 2.3248504 2.3275087 2.4013136 :EIG00201: 2.4089602 2.4188422 2.4373437 2.4658027 2.4814016 :EIG00206: 2.4942386 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4075 0.0330 1.9981 1.9986 1.9984 0.5207 0.4244 0.5001 0.3743 0.5880 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3662 2.3570 0.6603 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10636 -1.21249 0.18708 -1.29344 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4338 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92191 9.28325 1.90328 3.01863 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6853 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8932 0.4085 0.0114 0.6076 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40522 -0.22459 -0.75716 3.16237 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636638 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4115 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47975 -0.60811 -1.50176 1.02201 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.917125 :SUM : SUM OF EIGENVALUES = -85.011707907 :XSUM : SUM OF EIGENVALUES = -118.380278603 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1018950805 Phidc= 30.5088089476 Eimp-TrlogGimp= -2.89664983552 Tr(Sigma*G)/2-Phidc= -19.4069138671 = 16.8344775572 sum_i Sigma_oo(i)*n(i)/2= 17.4437689929 *n/2= 17.5290054446 :EORB -5.70552794136 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076825787 Ry :2S 001: 2S -43.154708595 Ry :2PP001: 2P* -36.189390774 Ry :2P 001: 2P -35.667733058 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.453141878 0.332156436 -0.308236376 0.000000000 :1S 002: 1S -2844.592458079 Ry :2S 002: 2S -451.578079765 Ry :2PP002: 2P* -425.792185478 Ry :2P 002: 2P -395.426909952 Ry :3S 002: 3S -95.583465015 Ry :3PP002: 3P* -84.717480077 Ry :3P 002: 3P -78.799001483 Ry :3DD002: 3D* -59.777180892 Ry :3D 002: 3D -58.511026420 Ry :4S 002: 4S -18.288284674 Ry :4PP002: 4P* -14.291350936 Ry :4P 002: 4P -13.033441616 Ry :4DD002: 4D* -6.484685929 Ry :4D 002: 4D -6.266514767 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.381845328 31.226026097 -16.637616206 0.000000000 :1S 003: 1S -36.456916891 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.114209186 -15.805845887 -28.304849413 -25.286141114 :1S 004: 1S -36.455205662 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214308 0.000000 9866.114123 9983.328431 :RTO002: 2 491.759923 0.000000 537553.462693 538045.222616 :RTO003: 3 14.967871 0.000000 304.062634 319.030505 :RTO004: 4 14.962590 0.000000 304.064454 319.027045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2419202 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5294013 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419058 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91163 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3186488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228551 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366427 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000175 :DIS : CHARGE DISTANCE ( 0.0027090 for atom 1 spin 1) 0.0005561 :BIG check (qbig,qrms,qtot) 0.903D-03 0.857D-03 0.556D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50987 DISTAN 4.815E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.868E-03 % Step History 1 1.4962E-01 9.3177E-01 2.7380E-02 1.0000E+00 2 1.6265E-01 2.4045E+00 2.9476E-02 1.0000E+00 3 1.2553E-01 8.5757E-01 8.5318E-03 1.0000E+00 4 1.1678E-01 6.3800E-01 1.8743E-02 1.0000E+00 5 1.3674E-01 8.8702E-01 2.3690E-02 1.0000E+00 6 1.5681E-01 5.4199E+00 2.2381E-02 1.0000E+00 7 1.2368E-01 8.9221E-01 6.4071E-03 1.0000E+00 8 1.1435E-01 8.9221E-01 7.0469E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 50 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 7.143320E-01 0.000000E+00 5.411308E-02 7.774956E+00 8.462089E+00 0.000000E+00 2 -6.300387E-04 0.000000E+00 4.704025E-02 1.916990E-01 2.163898E-01 0.000000E+00 3 -3.274024E-04 0.000000E+00 2.739281E-02 3.247886E-02 3.451174E-02 0.000000E+00 4 4.768778E-05 0.000000E+00 6.669308E-03 8.457861E-04 4.698223E-04 0.000000E+00 5 -2.610420E-07 0.000000E+00 -5.783347E-02 1.732923E-05 -4.072667E-05 0.000000E+00 6 2.533689E-07 1.631554E-07 -6.618068E-02 1.935934E-06 2.939436E-07 0.000000E+00 7 2.533689E-07 -1.631554E-07 4.012955E-01 2.215392E-07 9.303681E-07 0.000000E+00 8 -9.572888E-09 0.000000E+00 3.009257E-01 6.357642E-07 2.065930E-06 0.000000E+00 :INFO : / 0.520D+01 0.109D+02 :INFO : Ratio Explained 1.565E-07 Expected diagonalization 7.7772E-07 2.5000E-04 :INFO : Singular value 8.550E+00 Weight 1.000E+00 Projections 2.836E-03 -4.601E-03 :INFO : Singular value 2.158E-01 Weight 1.000E+00 Projections 2.475E-03 1.704E-03 :INFO : Singular value 3.461E-02 Weight 9.999E-01 Projections 1.774E-03 -2.517E-03 :INFO : Singular value 4.698E-04 Weight 7.793E-01 Projections 2.372E-03 -1.598E-03 :INFO : Singular value 4.691E-05 Weight 3.402E-02 Projections 2.424E-03 -1.029E-04 :INFO : Singular value 1.853E-06 Weight 5.494E-05 Projections 1.904E-03 -2.279E-06 :INFO : Singular value 8.929E-07 Weight 1.276E-05 Projections 5.172E-05 -2.234E-07 :INFO : Singular value 2.934E-07 Weight 1.377E-06 Projections 7.234E-04 -5.373E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 169.93 2.184E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 174.17 1.508E+02 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.114D+00 0.200D+00 0.188D+02 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 5.03 RED 0.931 PRED 0.007 NEXT 0.008 COND 1.07E+00 :INFOA : Angle MSEC to MSR1 Full 3.60 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.728E-04 |PRATT|= 1.092E-02 ANGLE= 173.6 DEGREES :DIRQ : |MSR1|= 8.065E-05 |PRATT|= 6.837E-03 ANGLE= 135.9 DEGREES :DIR : |MSR1|= 1.907E-04 |PRATT|= 1.289E-02 ANGLE= 157.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.114 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3185061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419101 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78630293 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.787 -0.678 -5.747 0.000 partial forces :FOR003: 3.ATOM 22.975 -22.489 4.701 0.000 partial forces :FOR004: 4.ATOM 21.751 11.143 14.549 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.747 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.489 partial forces :FCA004: 4.ATOM 11.143 14.549 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.746852333 0.000000000 -0.677934661 partial forces :FGL003: 3.ATOM 4.700656418 0.000000000 -22.488702029 partial forces :FGL004: 4.ATOM 11.142634964 14.548811274 11.716604630 partial forces ------- LaVO3.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24381E+00 :EFG001: EFG = 2.00032 *10**21 V / m**2 V20 TOT/SRF= -1.14046 -0.02558 V22 TOT/SRF= 0.46333 0.00618 V22M TOT/SRF= -1.25885 -0.04718 V21 TOT/SRF= -0.43015 -0.00652 V21M TOT/SRF= -0.55016 -0.00487 1.12178 -1.25885 -0.43015 2.00032 0.00000 0.00000 -1.25885 0.19511 -0.55016 0.00000 -0.23413 0.00000 -0.43015 -0.55016 -1.31689 0.00000 0.00000 -1.76618 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76590 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28845E+00 :EFG002: EFG = -11.41561 *10**21 V / m**2 V20 TOT/SRF= 2.61621 0.00735 V22 TOT/SRF= -3.41741 -0.01249 V22M TOT/SRF= 9.29694 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92788 9.29694 0.00000 -11.41561 0.00000 0.00000 9.29694 1.90694 0.00000 0.00000 8.39467 0.00000 0.00000 0.00000 3.02093 0.00000 0.00000 3.02093 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71646E+00 :EFG003: EFG = 3.96140 *10**21 V / m**2 V20 TOT/SRF= 3.43067 0.62759 V22 TOT/SRF= -0.70838 0.09525 V22M TOT/SRF= -0.30548 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68907 -0.30548 0.00000 -2.75213 0.00000 0.00000 -0.30548 -1.27232 0.00000 0.00000 -1.20926 0.00000 0.00000 0.00000 3.96140 0.00000 0.00000 3.96140 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38948 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80663 *10**21 V / m**2 V20 TOT/SRF= 1.06635 0.16532 V22 TOT/SRF= 1.30050 0.27916 V22M TOT/SRF= -0.53040 0.06378 V21 TOT/SRF= -2.82417 -0.53481 V21M TOT/SRF= -0.81870 0.01566 0.68484 -0.53040 -2.82417 3.80663 0.00000 0.00000 -0.53040 -1.91615 -0.81870 0.00000 -2.84571 0.00000 -2.82417 -0.81870 1.23131 0.00000 0.00000 -0.96091 MAIN DIRECTIONS OF THE EFG -0.8944 0.6972 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6837 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49514 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.511456460 -1.009822088 -5.418155743 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.793404858 -53.709309242 21.339815975 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.699195005 26.945377802 42.849386115 37.000888894 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457151E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457151E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187253E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187253E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233773E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233773E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193047E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193047E-03 :DEN : DENSITY INTEGRAL = -30184.33301597 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29027 -0.29027 :VZERO:v0,v0c,v0x -1.82703 -0.92818 -0.89885 v5,v5c,v5x -1.82703 -0.92818 -0.89885 :VZERY:v0,v0c,v0x -1.22114 -0.29027 -0.93087 v5,v5c,v5x -1.22114 -0.29027 -0.93087 :VZERX:v0,v0c,v0x -1.87910 -0.96762 -0.91148 v5,v5c,v5x -1.87910 -0.96762 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 114 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226873 -4.0224918 -4.0223155 -4.0221338 -2.1127341 :EIG00006: -2.1118162 -2.1117185 -2.1105438 -2.1006772 -2.1004394 :EIG00011: -2.0995912 -2.0993497 -2.0967392 -2.0961836 -2.0951392 :EIG00016: -2.0948366 -1.6364394 -1.6318004 -1.6277206 -1.6244437 :EIG00021: -0.7223542 -0.6818423 -0.6774997 -0.6646852 -0.6567549 :EIG00026: -0.6532553 -0.6304476 -0.6301496 -0.6256668 -0.6224175 :EIG00031: -0.6103695 -0.6081238 -0.4457448 -0.4410805 -0.4370962 :EIG00036: -0.4338585 -0.4215035 -0.4151126 -0.4123631 -0.4095434 :EIG00041: -0.4072967 -0.3814221 -0.3613478 -0.3587210 0.2400177 :EIG00046: 0.2598063 0.2707244 0.2765261 0.3163329 0.3192897 :EIG00051: 0.3226087 0.3490180 0.3503099 0.3521163 0.3617328 :EIG00056: 0.3690142 0.3768532 0.3775861 0.3837089 0.3847268 :EIG00061: 0.3889890 0.3955271 0.4068846 0.4268139 0.4323814 :EIG00066: 0.4505917 0.4593909 0.4721817 0.4787935 0.4810224 :EIG00071: 0.4988511 0.5094512 0.5147612 0.5162834 0.5196298 :EIG00076: 0.5271316 0.5412291 0.5505028 0.5529905 0.5584305 :EIG00081: 0.7172004 0.7287866 0.7310170 0.7436446 0.8045256 :EIG00086: 0.8048830 0.8209398 0.8295791 0.8369611 0.8404866 :EIG00091: 0.8506865 0.8518255 0.9000426 0.9052529 0.9070397 :EIG00096: 0.9136653 0.9151401 0.9201141 0.9217539 0.9251871 :EIG00101: 0.9291464 0.9309965 0.9320520 0.9330577 0.9341016 :EIG00106: 0.9373557 0.9386946 0.9387941 0.9393535 0.9405783 :EIG00111: 0.9432438 0.9444034 0.9454388 0.9481481 0.9486018 :EIG00116: 0.9499205 0.9513653 0.9526925 0.9546893 0.9553263 :EIG00121: 0.9560872 0.9590457 0.9596240 0.9621086 0.9710559 :EIG00126: 0.9937282 1.0073215 1.0137082 1.0159712 1.0206974 :EIG00131: 1.0486057 1.0758014 1.0829783 1.0982642 1.0992564 :EIG00136: 1.1002875 1.1064169 1.1133765 1.1190633 1.1341740 :EIG00141: 1.1368277 1.1606299 1.1943800 1.1991203 1.2131031 :EIG00146: 1.2256674 1.2283312 1.2355729 1.2440565 1.3783070 :EIG00151: 1.4538130 1.4624640 1.5237116 1.5531477 1.5910179 :EIG00156: 1.6539109 1.6833242 1.6872588 1.6935910 1.7096495 :EIG00161: 1.7201072 1.7325136 1.7492048 1.7607344 1.7721005 :EIG00166: 1.7729777 1.7886807 1.8136314 1.8147053 1.8312667 :EIG00171: 1.8375720 1.8764737 1.8909474 1.9086029 1.9132080 :EIG00176: 1.9479926 1.9626870 1.9673191 1.9979688 2.0056592 :EIG00181: 2.0506731 2.0674038 2.0757404 2.1087187 2.1123477 :EIG00186: 2.1399240 2.1451770 2.1517783 2.1595718 2.2357531 :EIG00191: 2.2456395 2.2484752 2.2676257 2.2739941 2.2902051 :EIG00196: 2.3012999 2.3062961 2.3248477 2.3275058 2.4013116 :EIG00201: 2.4089583 2.4188400 2.4373420 2.4657996 2.4813994 :EIG00206: 2.4942364 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4075 0.0330 1.9981 1.9986 1.9984 0.5207 0.4244 0.5001 0.3743 0.5880 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3662 2.3570 0.6604 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10636 -1.21248 0.18708 -1.29344 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92190 9.28322 1.90329 3.01862 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8932 0.4084 0.0114 0.6077 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40508 -0.22459 -0.75699 3.16207 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636627 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47968 -0.60812 -1.50162 1.02194 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.916945 :SUM : SUM OF EIGENVALUES = -85.011655090 :XSUM : SUM OF EIGENVALUES = -118.380156671 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1018950805 Phidc= 30.5088089476 Eimp-TrlogGimp= -2.89664983552 Tr(Sigma*G)/2-Phidc= -19.4069138671 = 16.8344775572 sum_i Sigma_oo(i)*n(i)/2= 17.4437689929 *n/2= 17.5290054446 :EORB -5.70552794136 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076808450 Ry :2S 001: 2S -43.154689131 Ry :2PP001: 2P* -36.189371495 Ry :2P 001: 2P -35.667713768 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.466761050 0.332051000 -0.328036601 0.000000000 :1S 002: 1S -2844.592458325 Ry :2S 002: 2S -451.578080322 Ry :2PP002: 2P* -425.792185980 Ry :2P 002: 2P -395.426910475 Ry :3S 002: 3S -95.583466037 Ry :3PP002: 3P* -84.717481077 Ry :3P 002: 3P -78.799002505 Ry :3DD002: 3D* -59.777181854 Ry :3D 002: 3D -58.511027390 Ry :4S 002: 4S -18.288286109 Ry :4PP002: 4P* -14.291352392 Ry :4P 002: 4P -13.033443100 Ry :4DD002: 4D* -6.484687492 Ry :4D 002: 4D -6.266516341 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.378767506 31.222185945 -16.638278009 0.000000000 :1S 003: 1S -36.456920716 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.110341178 -15.803755571 -28.301796561 -25.284575792 :1S 004: 1S -36.455209683 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213989 0.000000 9866.114143 9983.328132 :RTO002: 2 491.748327 0.000000 537553.462555 538045.210882 :RTO003: 3 14.967646 0.000000 304.062638 319.030283 :RTO004: 4 14.962367 0.000000 304.064458 319.026825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2419177 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5293305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228406 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418938 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91119 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3185061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419101 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027976 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000201 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000158 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000161 :DIS : CHARGE DISTANCE ( 0.0027976 for atom 1 spin 1) 0.0005731 :BIG check (qbig,qrms,qtot) 0.933D-03 0.885D-03 0.573D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50984 DISTAN 5.056E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.921E-03 % Step History 1 1.6265E-01 2.4045E+00 2.9476E-02 1.0000E+00 2 1.2553E-01 8.5757E-01 8.5318E-03 1.0000E+00 3 1.1678E-01 6.3800E-01 1.8743E-02 1.0000E+00 4 1.3674E-01 8.8702E-01 2.3690E-02 1.0000E+00 5 1.5681E-01 5.4199E+00 2.2381E-02 1.0000E+00 6 1.2368E-01 8.9221E-01 6.4071E-03 1.0000E+00 7 1.1435E-01 9.3062E-01 7.0469E-03 1.0000E+00 8 1.1369E-01 9.3062E-01 7.9990E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 51 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.021378E+00 0.000000E+00 5.659530E-02 7.702504E+00 8.688808E+00 0.000000E+00 2 9.636326E-04 0.000000E+00 3.436875E-02 2.382152E-01 2.750141E-01 0.000000E+00 3 -4.348559E-06 7.643994E-04 1.529541E-02 4.913057E-02 4.913470E-02 0.000000E+00 4 -4.348559E-06 -7.643994E-04 -4.363446E-02 9.367893E-03 8.949407E-03 0.000000E+00 5 -3.195596E-05 0.000000E+00 -5.101821E-02 7.703173E-04 4.398734E-04 0.000000E+00 6 1.867458E-07 3.410411E-07 4.168048E-01 1.073776E-05 -4.620137E-05 0.000000E+00 7 1.867458E-07 -3.410411E-07 2.902509E-01 1.414281E-06 1.187642E-06 0.000000E+00 8 1.216314E-08 0.000000E+00 3.036387E-01 3.406305E-07 4.935137E-07 0.000000E+00 :INFO : / 0.439D+01 0.754D+01 :INFO : Ratio Explained 4.536E-07 Expected diagonalization 1.0224E-06 2.5000E-04 :INFO : Singular value 8.784E+00 Weight 1.000E+00 Projections 5.235E-03 -4.382E-03 :INFO : Singular value 2.739E-01 Weight 1.000E+00 Projections 1.260E-03 -1.880E-03 :INFO : Singular value 4.915E-02 Weight 1.000E+00 Projections 3.031E-03 2.515E-03 :INFO : Singular value 9.132E-03 Weight 9.993E-01 Projections 2.727E-03 -5.448E-04 :INFO : Singular value 4.325E-04 Weight 7.496E-01 Projections 1.042E-03 4.208E-03 :INFO : Singular value 5.127E-05 Weight 4.036E-02 Projections 5.112E-04 -1.144E-05 :INFO : Singular value 1.127E-06 Weight 2.034E-05 Projections 2.946E-04 -4.892E-07 :INFO : Singular value 4.637E-07 Weight 3.440E-06 Projections -1.083E-04 -2.348E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 19.33 4.081E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 4.00 2.932E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.96 :INFO : Bounds 0.111D+00 0.200D+00 0.203D+02 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.40 RED 1.043 PRED 0.008 NEXT 0.007 COND 1.10E+00 :INFOA : Angle MSEC to MSR1 Full 3.86 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.179E-04 |PRATT|= 1.003E-02 ANGLE= 171.5 DEGREES :DIRQ : |MSR1|= 6.034E-05 |PRATT|= 7.032E-03 ANGLE= 130.8 DEGREES :DIR : |MSR1|= 1.324E-04 |PRATT|= 1.225E-02 ANGLE= 153.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.111 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3183805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419148 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78643085 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.786 -0.678 -5.746 0.000 partial forces :FOR003: 3.ATOM 22.973 -22.487 4.702 0.000 partial forces :FOR004: 4.ATOM 21.749 11.142 14.548 11.716 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.746 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.702 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.142 14.548 11.716 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.746192344 0.000000000 -0.677771088 partial forces :FGL003: 3.ATOM 4.701537966 0.000000000 -22.487123297 partial forces :FGL004: 4.ATOM 11.141622231 14.547589554 11.716313102 partial forces ------- LaVO3.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24381E+00 :EFG001: EFG = 2.00033 *10**21 V / m**2 V20 TOT/SRF= -1.14047 -0.02557 V22 TOT/SRF= 0.46334 0.00618 V22M TOT/SRF= -1.25886 -0.04718 V21 TOT/SRF= -0.43016 -0.00652 V21M TOT/SRF= -0.55017 -0.00487 1.12179 -1.25886 -0.43016 2.00033 0.00000 0.00000 -1.25886 0.19511 -0.55017 0.00000 -0.23413 0.00000 -0.43016 -0.55017 -1.31690 0.00000 0.00000 -1.76620 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76591 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28844E+00 :EFG002: EFG = -11.41563 *10**21 V / m**2 V20 TOT/SRF= 2.61621 0.00735 V22 TOT/SRF= -3.41741 -0.01249 V22M TOT/SRF= 9.29696 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92788 9.29696 0.00000 -11.41563 0.00000 0.00000 9.29696 1.90694 0.00000 0.00000 8.39469 0.00000 0.00000 0.00000 3.02094 0.00000 0.00000 3.02094 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71646E+00 :EFG003: EFG = 3.96119 *10**21 V / m**2 V20 TOT/SRF= 3.43049 0.62758 V22 TOT/SRF= -0.70839 0.09525 V22M TOT/SRF= -0.30548 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68899 -0.30548 0.00000 -2.75205 0.00000 0.00000 -0.30548 -1.27220 0.00000 0.00000 -1.20915 0.00000 0.00000 0.00000 3.96119 0.00000 0.00000 3.96119 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38950 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80642 *10**21 V / m**2 V20 TOT/SRF= 1.06630 0.16531 V22 TOT/SRF= 1.30042 0.27916 V22M TOT/SRF= -0.53041 0.06378 V21 TOT/SRF= -2.82401 -0.53480 V21M TOT/SRF= -0.81872 0.01566 0.68479 -0.53041 -2.82401 3.80642 0.00000 0.00000 -0.53041 -1.91605 -0.81872 0.00000 -2.84563 0.00000 -2.82401 -0.81872 1.23126 0.00000 0.00000 -0.96079 MAIN DIRECTIONS OF THE EFG -0.8944 0.6972 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6837 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49517 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.523412353 -1.009001507 -5.430469592 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.793001519 -53.708736569 21.340164965 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.698307570 26.945065092 42.848716484 37.000388308 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457151E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457151E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187224E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187224E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233755E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233755E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193024E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193024E-03 :DEN : DENSITY INTEGRAL = -30184.33291946 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92817 -0.92817 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29027 -0.29027 :VZERO:v0,v0c,v0x -1.82702 -0.92817 -0.89885 v5,v5c,v5x -1.82702 -0.92817 -0.89885 :VZERY:v0,v0c,v0x -1.22113 -0.29027 -0.93087 v5,v5c,v5x -1.22113 -0.29027 -0.93087 :VZERX:v0,v0c,v0x -1.87909 -0.96762 -0.91147 v5,v5c,v5x -1.87909 -0.96762 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 191 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 201 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226762 -4.0224807 -4.0223044 -4.0221227 -2.1127238 :EIG00006: -2.1118058 -2.1117081 -2.1105334 -2.1006668 -2.1004290 :EIG00011: -2.0995808 -2.0993392 -2.0967288 -2.0961732 -2.0951288 :EIG00016: -2.0948262 -1.6364444 -1.6318054 -1.6277257 -1.6244488 :EIG00021: -0.7223553 -0.6818429 -0.6775005 -0.6646862 -0.6567557 :EIG00026: -0.6532562 -0.6304481 -0.6301500 -0.6256672 -0.6224178 :EIG00031: -0.6103696 -0.6081238 -0.4457490 -0.4410849 -0.4371007 :EIG00036: -0.4338632 -0.4215084 -0.4151170 -0.4123675 -0.4095478 :EIG00041: -0.4073007 -0.3814258 -0.3613515 -0.3587247 0.2400185 :EIG00046: 0.2598074 0.2707238 0.2765274 0.3163356 0.3192922 :EIG00051: 0.3226114 0.3490177 0.3503092 0.3521159 0.3617326 :EIG00056: 0.3690139 0.3768530 0.3775862 0.3837091 0.3847269 :EIG00061: 0.3889888 0.3955267 0.4068838 0.4268140 0.4323823 :EIG00066: 0.4505913 0.4593900 0.4721809 0.4787926 0.4810216 :EIG00071: 0.4988502 0.5094504 0.5147605 0.5162832 0.5196299 :EIG00076: 0.5271311 0.5412285 0.5505025 0.5529904 0.5584305 :EIG00081: 0.7172064 0.7287930 0.7310235 0.7436515 0.8045319 :EIG00086: 0.8048897 0.8209461 0.8295861 0.8369684 0.8404938 :EIG00091: 0.8506923 0.8518321 0.9000477 0.9052607 0.9070449 :EIG00096: 0.9136627 0.9151387 0.9201093 0.9217498 0.9251826 :EIG00101: 0.9291437 0.9309943 0.9320512 0.9330532 0.9340968 :EIG00106: 0.9373510 0.9386906 0.9387901 0.9393492 0.9405735 :EIG00111: 0.9432414 0.9443992 0.9454343 0.9481436 0.9485975 :EIG00116: 0.9499158 0.9513609 0.9526877 0.9546847 0.9553217 :EIG00121: 0.9560826 0.9590414 0.9596193 0.9621039 0.9710516 :EIG00126: 0.9937246 1.0073276 1.0137050 1.0159677 1.0206944 :EIG00131: 1.0486017 1.0758035 1.0829766 1.0982653 1.0992571 :EIG00136: 1.1002881 1.1064156 1.1133752 1.1190607 1.1341764 :EIG00141: 1.1368279 1.1606280 1.1943757 1.1991158 1.2130996 :EIG00146: 1.2256640 1.2283280 1.2355696 1.2440523 1.3783050 :EIG00151: 1.4538107 1.4624612 1.5237092 1.5531456 1.5910156 :EIG00156: 1.6539115 1.6833229 1.6872565 1.6935886 1.7096486 :EIG00161: 1.7201067 1.7325111 1.7492023 1.7607337 1.7721007 :EIG00166: 1.7729766 1.7886799 1.8136294 1.8147035 1.8312659 :EIG00171: 1.8375707 1.8764722 1.8909459 1.9086013 1.9132075 :EIG00176: 1.9479906 1.9626860 1.9673177 1.9979667 2.0056574 :EIG00181: 2.0506721 2.0674028 2.0757383 2.1087179 2.1123475 :EIG00186: 2.1399209 2.1451765 2.1517773 2.1595704 2.2357506 :EIG00191: 2.2456370 2.2484731 2.2676240 2.2739919 2.2902029 :EIG00196: 2.3012980 2.3062941 2.3248456 2.3275033 2.4013099 :EIG00201: 2.4089568 2.4188383 2.4373408 2.4657968 2.4813979 :EIG00206: 2.4942347 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4074 0.0330 1.9981 1.9986 1.9984 0.5207 0.4244 0.5001 0.3743 0.5879 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3662 2.3569 0.6604 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10636 -1.21247 0.18707 -1.29343 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724353 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92195 9.28328 1.90330 3.01865 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641891 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8932 0.4084 0.0114 0.6077 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40497 -0.22460 -0.75684 3.16181 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636625 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47961 -0.60813 -1.50149 1.02188 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.916809 :SUM : SUM OF EIGENVALUES = -85.011526412 :XSUM : SUM OF EIGENVALUES = -118.379857021 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1018950805 Phidc= 30.5088089476 Eimp-TrlogGimp= -2.89664983552 Tr(Sigma*G)/2-Phidc= -19.4069138671 = 16.8344775572 sum_i Sigma_oo(i)*n(i)/2= 17.4437689929 *n/2= 17.5290054446 :EORB -5.70552794136 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076795267 Ry :2S 001: 2S -43.154674593 Ry :2PP001: 2P* -36.189357065 Ry :2P 001: 2P -35.667699332 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.458247502 0.331295311 -0.316597837 0.000000000 :1S 002: 1S -2844.592464719 Ry :2S 002: 2S -451.578086079 Ry :2PP002: 2P* -425.792191854 Ry :2P 002: 2P -395.426916307 Ry :3S 002: 3S -95.583471031 Ry :3PP002: 3P* -84.717486107 Ry :3P 002: 3P -78.799007504 Ry :3DD002: 3D* -59.777186935 Ry :3D 002: 3D -58.511032459 Ry :4S 002: 4S -18.288290943 Ry :4PP002: 4P* -14.291357247 Ry :4P 002: 4P -13.033447975 Ry :4DD002: 4D* -6.484692408 Ry :4D 002: 4D -6.266521263 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.377177950 31.219906658 -16.639175100 0.000000000 :1S 003: 1S -36.456918148 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.107972700 -15.802669243 -28.299971562 -25.283446637 :1S 004: 1S -36.455207029 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213944 0.000000 9866.114155 9983.328099 :RTO002: 2 491.756739 0.000000 537553.462668 538045.219407 :RTO003: 3 14.967634 0.000000 304.062634 319.030268 :RTO004: 4 14.962355 0.000000 304.064454 319.026810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2419630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5292818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228218 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418914 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366245 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91094 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3183805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419148 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000234 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000238 :DIS : CHARGE DISTANCE ( 0.0028595 for atom 1 spin 1) 0.0005916 :BIG check (qbig,qrms,qtot) 0.953D-03 0.904D-03 0.592D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50981 DISTAN 5.213E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.959E-03 % Step History 1 1.2553E-01 8.5757E-01 8.5318E-03 1.0000E+00 2 1.1678E-01 6.3800E-01 1.8743E-02 1.0000E+00 3 1.3674E-01 8.8702E-01 2.3690E-02 1.0000E+00 4 1.5681E-01 5.4199E+00 2.2381E-02 1.0000E+00 5 1.2368E-01 8.9221E-01 6.4071E-03 1.0000E+00 6 1.1435E-01 9.3062E-01 7.0469E-03 1.0000E+00 7 1.1369E-01 1.0429E+00 7.9990E-03 1.0000E+00 8 1.1068E-01 1.0429E+00 7.3790E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 52 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 9.724100E-01 0.000000E+00 3.847933E-02 6.798315E+00 7.755157E+00 0.000000E+00 2 2.631357E-02 0.000000E+00 2.074514E-02 1.018271E+00 1.023736E+00 0.000000E+00 3 4.429154E-05 6.222527E-04 -3.361409E-02 1.768053E-01 2.119921E-01 0.000000E+00 4 4.429154E-05 -6.222527E-04 -4.025603E-02 4.567659E-03 5.232955E-03 0.000000E+00 5 -5.377002E-04 0.000000E+00 4.143521E-01 2.009324E-03 2.116407E-03 0.000000E+00 6 -1.385891E-06 0.000000E+00 -7.807618E-02 2.953482E-05 3.676872E-05 0.000000E+00 7 7.634009E-07 0.000000E+00 3.235040E-01 1.876491E-06 2.509093E-06 0.000000E+00 8 -1.529350E-08 0.000000E+00 3.531395E-01 1.846184E-07 2.384101E-07 0.000000E+00 :INFO : / 0.363D+01 0.699D+01 :INFO : Ratio Explained 1.071E-06 Expected diagonalization 1.2102E+00 2.5000E-04 :INFO : Singular value 7.908E+00 Weight 1.000E+00 Projections 1.664E-03 -4.371E-03 :INFO : Singular value 1.022E+00 Weight 1.000E+00 Projections 2.865E-03 -1.069E-03 :INFO : Singular value 2.085E-01 Weight 1.000E+00 Projections 1.974E-03 -3.940E-04 :INFO : Singular value 5.557E-03 Weight 9.980E-01 Projections 8.538E-04 4.029E-03 :INFO : Singular value 1.993E-03 Weight 9.845E-01 Projections -5.945E-03 4.118E-03 :INFO : Singular value 3.672E-05 Weight 2.112E-02 Projections -2.889E-04 8.780E-04 :INFO : Singular value 2.514E-06 Weight 1.011E-04 Projections 4.243E-05 -6.321E-06 :INFO : Singular value 2.379E-07 Weight 9.058E-07 Projections -1.825E-03 -1.158E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 24.45 8.064E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 8.47 1.618E+02 :INFOA : Angle MSEC to MSR1 Cauchy 0.95 :INFO : Bounds 0.108D+00 0.200D+00 0.597D+01 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 3.80 RED 1.026 PRED 0.007 NEXT 0.025 COND 9.88E-01 :INFOA : Angle MSEC to MSR1 Full 2.89 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.663E-03 |PRATT|= 8.939E-03 ANGLE= 5.9 DEGREES :DIRQ : |MSR1|= 1.055E-03 |PRATT|= 7.169E-03 ANGLE= 45.4 DEGREES :DIR : |MSR1|= 1.969E-03 |PRATT|= 1.146E-02 ANGLE= 27.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.108 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3204190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320268 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227746 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418754 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78652741 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.787 -0.678 -5.747 0.000 partial forces :FOR003: 3.ATOM 22.975 -22.489 4.701 0.000 partial forces :FOR004: 4.ATOM 21.751 11.142 14.549 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.747 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.489 partial forces :FCA004: 4.ATOM 11.142 14.549 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.747067429 0.000000000 -0.677706196 partial forces :FGL003: 3.ATOM 4.700989865 0.000000000 -22.488829911 partial forces :FGL004: 4.ATOM 11.142395849 14.548744922 11.716941671 partial forces ------- LaVO3.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24377E+00 :EFG001: EFG = 2.00059 *10**21 V / m**2 V20 TOT/SRF= -1.14061 -0.02557 V22 TOT/SRF= 0.46335 0.00617 V22M TOT/SRF= -1.25904 -0.04716 V21 TOT/SRF= -0.43019 -0.00652 V21M TOT/SRF= -0.55020 -0.00487 1.12188 -1.25904 -0.43019 2.00059 0.00000 0.00000 -1.25904 0.19518 -0.55020 0.00000 -0.23421 0.00000 -0.43019 -0.55020 -1.31707 0.00000 0.00000 -1.76638 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76586 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41558 *10**21 V / m**2 V20 TOT/SRF= 2.61611 0.00735 V22 TOT/SRF= -3.41705 -0.01248 V22M TOT/SRF= 9.29710 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92747 9.29710 0.00000 -11.41558 0.00000 0.00000 9.29710 1.90664 0.00000 0.00000 8.39475 0.00000 0.00000 0.00000 3.02083 0.00000 0.00000 3.02083 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96469 *10**21 V / m**2 V20 TOT/SRF= 3.43352 0.62772 V22 TOT/SRF= -0.70823 0.09527 V22M TOT/SRF= -0.30545 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69058 -0.30545 0.00000 -2.75364 0.00000 0.00000 -0.30545 -1.27411 0.00000 0.00000 -1.21105 0.00000 0.00000 0.00000 3.96469 0.00000 0.00000 3.96469 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38908 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.80997 *10**21 V / m**2 V20 TOT/SRF= 1.06699 0.16534 V22 TOT/SRF= 1.30171 0.27922 V22M TOT/SRF= -0.53029 0.06379 V21 TOT/SRF= -2.82675 -0.53492 V21M TOT/SRF= -0.81848 0.01568 0.68569 -0.53029 -2.82675 3.80997 0.00000 0.00000 -0.53029 -1.91774 -0.81848 0.00000 -0.96280 0.00000 -2.82675 -0.81848 1.23206 0.00000 0.00000 -2.84717 MAIN DIRECTIONS OF THE EFG -0.8946 -0.7954 0.6972 -0.0601 1.0000 1.0000 1.0000 -0.6514 0.6838 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49459 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.568043129 -1.024783414 -5.472926387 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.819182395 -53.740754880 21.330473922 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.731791008 26.963863729 42.875156925 37.012816355 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457102E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457102E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187694E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187694E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233615E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233615E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192871E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192871E-03 :DEN : DENSITY INTEGRAL = -30184.32565894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92824 -0.92824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82711 -0.92824 -0.89887 v5,v5c,v5x -1.82711 -0.92824 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87919 -0.96770 -0.91149 v5,v5c,v5x -1.87919 -0.96770 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228710 -4.0226755 -4.0224992 -4.0223175 -2.1129049 :EIG00006: -2.1119873 -2.1118896 -2.1107154 -2.1008489 -2.1006112 :EIG00011: -2.0997632 -2.0995218 -2.0969111 -2.0963557 -2.0953116 :EIG00016: -2.0950091 -1.6363961 -1.6317573 -1.6276774 -1.6244006 :EIG00021: -0.7223222 -0.6818130 -0.6774697 -0.6646537 -0.6567243 :EIG00026: -0.6532244 -0.6304185 -0.6301208 -0.6256384 -0.6223895 :EIG00031: -0.6103429 -0.6080971 -0.4457007 -0.4410355 -0.4370510 :EIG00036: -0.4338131 -0.4214570 -0.4150688 -0.4123188 -0.4094999 :EIG00041: -0.4072538 -0.3813805 -0.3613072 -0.3586803 0.2400250 :EIG00046: 0.2598076 0.2707463 0.2765222 0.3163089 0.3192664 :EIG00051: 0.3225847 0.3490399 0.3503371 0.3521407 0.3617503 :EIG00056: 0.3690311 0.3768689 0.3776021 0.3837222 0.3847451 :EIG00061: 0.3890051 0.3955511 0.4069148 0.4268300 0.4323913 :EIG00066: 0.4506176 0.4594245 0.4722158 0.4788275 0.4810564 :EIG00071: 0.4988861 0.5094853 0.5147940 0.5163090 0.5196531 :EIG00076: 0.5271613 0.5412613 0.5505320 0.5530179 0.5584564 :EIG00081: 0.7171007 0.7286802 0.7309112 0.7435304 0.8044243 :EIG00086: 0.8047759 0.8208388 0.8294683 0.8368410 0.8403682 :EIG00091: 0.8505890 0.8517181 0.8999541 0.9051267 0.9069481 :EIG00096: 0.9136849 0.9151391 0.9201501 0.9217795 0.9252221 :EIG00101: 0.9291550 0.9310004 0.9320387 0.9330890 0.9341345 :EIG00106: 0.9373876 0.9387195 0.9388194 0.9393818 0.9406133 :EIG00111: 0.9432476 0.9444289 0.9454678 0.9481783 0.9486298 :EIG00116: 0.9499549 0.9513953 0.9527263 0.9547221 0.9553583 :EIG00121: 0.9561190 0.9590749 0.9596594 0.9621429 0.9710945 :EIG00126: 0.9937635 1.0072237 1.0137460 1.0160095 1.0207319 :EIG00131: 1.0486543 1.0757587 1.0829994 1.0982391 1.0992400 :EIG00136: 1.1002747 1.1064303 1.1133874 1.1190945 1.1341335 :EIG00141: 1.1368169 1.1606463 1.1944287 1.1991703 1.2131465 :EIG00146: 1.2257105 1.2283699 1.2356137 1.2441045 1.3783391 :EIG00151: 1.4538486 1.4625038 1.5237485 1.5531809 1.5910513 :EIG00156: 1.6539040 1.6833462 1.6872953 1.6936288 1.7096654 :EIG00161: 1.7201184 1.7325514 1.7492409 1.7607499 1.7721084 :EIG00166: 1.7729973 1.7886930 1.8136606 1.8147337 1.8312784 :EIG00171: 1.8375904 1.8764969 1.8909708 1.9086251 1.9132156 :EIG00176: 1.9480213 1.9627022 1.9673412 1.9980012 2.0056875 :EIG00181: 2.0506869 2.0674176 2.0757699 2.1087280 2.1123467 :EIG00186: 2.1399620 2.1451791 2.1517890 2.1595883 2.2357843 :EIG00191: 2.2456701 2.2485025 2.2676512 2.2740242 2.2902345 :EIG00196: 2.3013289 2.3063245 2.3248803 2.3275414 2.4013365 :EIG00201: 2.4089816 2.4188662 2.4373616 2.4658379 2.4814250 :EIG00206: 2.4942623 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530174 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4083 0.0330 1.9981 1.9986 1.9984 0.5209 0.4246 0.5002 0.3745 0.5881 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3484 0.1517 0.3663 2.3578 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10641 -1.21262 0.18715 -1.29356 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7469 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92167 9.28308 1.90313 3.01855 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641823 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3938 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40674 -0.22450 -0.75915 3.16589 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636555 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48064 -0.60796 -1.50349 1.02285 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.919148 :SUM : SUM OF EIGENVALUES = -85.012884211 :XSUM : SUM OF EIGENVALUES = -118.382803586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1018950805 Phidc= 30.5088089476 Eimp-TrlogGimp= -2.89664983552 Tr(Sigma*G)/2-Phidc= -19.4069138671 = 16.8344775572 sum_i Sigma_oo(i)*n(i)/2= 17.4437689929 *n/2= 17.5290054446 :EORB -5.70552794136 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077024485 Ry :2S 001: 2S -43.154930620 Ry :2PP001: 2P* -36.189610878 Ry :2P 001: 2P -35.667953277 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.437784906 0.345352288 -0.269049105 0.000000000 :1S 002: 1S -2844.592437776 Ry :2S 002: 2S -451.578059698 Ry :2PP002: 2P* -425.792165486 Ry :2P 002: 2P -395.426889951 Ry :3S 002: 3S -95.583444327 Ry :3PP002: 3P* -84.717459436 Ry :3P 002: 3P -78.798980768 Ry :3DD002: 3D* -59.777160311 Ry :3D 002: 3D -58.511005818 Ry :4S 002: 4S -18.288259531 Ry :4PP002: 4P* -14.291325462 Ry :4P 002: 4P -13.033415720 Ry :4DD002: 4D* -6.484659068 Ry :4D 002: 4D -6.266487753 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.409849013 31.262533089 -16.628632895 0.000000000 :1S 003: 1S -36.456901529 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.151157650 -15.824855567 -28.333466031 -25.302300783 :1S 004: 1S -36.455190093 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215424 0.000000 9866.113911 9983.329335 :RTO002: 2 491.760238 0.000000 537553.463407 538045.223646 :RTO003: 3 14.967618 0.000000 304.062625 319.030244 :RTO004: 4 14.962338 0.000000 304.064445 319.026783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2417057 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5301736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228971 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418231 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91372 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3204190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320268 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227746 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418754 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017235 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000853 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000688 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000709 :DIS : CHARGE DISTANCE ( 0.0017235 for atom 1 spin 1) 0.0004039 :BIG check (qbig,qrms,qtot) 0.574D-03 0.547D-03 0.404D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51024 DISTAN 3.153E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.299E-03 % Step History 1 1.1678E-01 6.3800E-01 1.8743E-02 1.0000E+00 2 1.3674E-01 8.8702E-01 2.3690E-02 1.0000E+00 3 1.5681E-01 5.4199E+00 2.2381E-02 1.0000E+00 4 1.2368E-01 8.9221E-01 6.4071E-03 1.0000E+00 5 1.1435E-01 9.3062E-01 7.0469E-03 1.0000E+00 6 1.1369E-01 1.0429E+00 7.9990E-03 1.0000E+00 7 1.1068E-01 1.0265E+00 7.3790E-03 1.0000E+00 8 1.0812E-01 1.0265E+00 2.5109E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 53 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.498286E+00 0.000000E+00 -1.129769E-01 7.540596E+00 8.963832E+00 0.000000E+00 2 -1.239685E-03 0.000000E+00 -2.017181E-01 4.562776E-01 5.300511E-01 0.000000E+00 3 1.560656E-04 0.000000E+00 -2.129347E-01 2.377121E-03 2.541521E-03 0.000000E+00 4 9.610467E-06 0.000000E+00 4.054087E-01 7.173407E-04 7.463964E-04 0.000000E+00 5 -1.411600E-06 1.295030E-06 3.989317E-01 2.754364E-05 3.353943E-05 0.000000E+00 6 -1.411600E-06 -1.295030E-06 4.134649E-01 3.531462E-07 5.356090E-07 0.000000E+00 7 1.205745E-06 0.000000E+00 4.048306E-01 2.392234E-06 2.623619E-06 2.283646E-07 8 1.506893E-07 0.000000E+00 4.022044E-01 2.067519E-06 2.623619E-06 -2.283646E-07 :INFO : / 0.262D+01 0.503D+01 :INFO : Ratio Explained 4.982E-07 Expected diagonalization 9.2723E-07 2.5000E-04 :INFO : Singular value 9.225E+00 Weight 1.000E+00 Projections 3.845E-03 -2.530E-03 :INFO : Singular value 5.151E-01 Weight 1.000E+00 Projections -2.795E-03 -1.804E-03 :INFO : Singular value 2.556E-03 Weight 9.905E-01 Projections 4.179E-03 2.124E-03 :INFO : Singular value 7.465E-04 Weight 8.991E-01 Projections -7.090E-03 9.595E-03 :INFO : Singular value 3.354E-05 Weight 1.768E-02 Projections 3.836E-03 1.776E-04 :INFO : Singular value 2.969E-06 Weight 1.410E-04 Projections 1.489E-04 2.880E-06 :INFO : Singular value 2.337E-06 Weight 8.739E-05 Projections -7.050E-05 -3.412E-06 :INFO : Singular value 5.323E-07 Weight 4.534E-06 Projections 1.094E-03 -4.518E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 143.58 2.972E+03 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 167.75 4.825E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.88 :INFO : Bounds 0.131D+00 0.200D+00 0.625D+01 0.131D+00 :DIRM : MEMORY 8/8 RESCALE 3.76 RED 0.629 PRED 0.025 NEXT 0.024 COND 1.15E+00 :INFOA : Angle MSEC to MSR1 Full 71.31 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.605E-05 |PRATT|= 5.347E-03 ANGLE= 51.0 DEGREES :DIRQ : |MSR1|= 4.598E-05 |PRATT|= 4.753E-03 ANGLE= 94.5 DEGREES :DIR : |MSR1|= 5.285E-05 |PRATT|= 7.154E-03 ANGLE= 79.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.131 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3203950 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227929 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418710 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366048 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78485763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.782 -0.679 -5.742 0.000 partial forces :FOR003: 3.ATOM 22.965 -22.478 4.702 0.000 partial forces :FOR004: 4.ATOM 21.741 11.139 14.542 11.711 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.742 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.702 0.000 -22.478 partial forces :FCA004: 4.ATOM 11.139 14.542 11.711 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.741975492 0.000000000 -0.679431126 partial forces :FGL003: 3.ATOM 4.701841027 0.000000000 -22.478221791 partial forces :FGL004: 4.ATOM 11.139008162 14.541690894 11.710515572 partial forces ------- LaVO3.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 2.00048 *10**21 V / m**2 V20 TOT/SRF= -1.14056 -0.02557 V22 TOT/SRF= 0.46334 0.00617 V22M TOT/SRF= -1.25896 -0.04716 V21 TOT/SRF= -0.43016 -0.00652 V21M TOT/SRF= -0.55018 -0.00487 1.12184 -1.25896 -0.43016 2.00048 0.00000 0.00000 -1.25896 0.19516 -0.55018 0.00000 -0.23419 0.00000 -0.43016 -0.55018 -1.31700 0.00000 0.00000 -1.76629 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76587 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41554 *10**21 V / m**2 V20 TOT/SRF= 2.61611 0.00735 V22 TOT/SRF= -3.41712 -0.01248 V22M TOT/SRF= 9.29703 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92754 9.29703 0.00000 -11.41554 0.00000 0.00000 9.29703 1.90671 0.00000 0.00000 8.39472 0.00000 0.00000 0.00000 3.02083 0.00000 0.00000 3.02083 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96482 *10**21 V / m**2 V20 TOT/SRF= 3.43364 0.62773 V22 TOT/SRF= -0.70822 0.09526 V22M TOT/SRF= -0.30545 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69063 -0.30545 0.00000 -2.75370 0.00000 0.00000 -0.30545 -1.27419 0.00000 0.00000 -1.21113 0.00000 0.00000 0.00000 3.96482 0.00000 0.00000 3.96482 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38906 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81009 *10**21 V / m**2 V20 TOT/SRF= 1.06704 0.16535 V22 TOT/SRF= 1.30175 0.27923 V22M TOT/SRF= -0.53028 0.06379 V21 TOT/SRF= -2.82684 -0.53493 V21M TOT/SRF= -0.81849 0.01568 0.68570 -0.53028 -2.82684 3.81009 0.00000 0.00000 -0.53028 -1.91781 -0.81849 0.00000 -2.84723 0.00000 -2.82684 -0.81849 1.23211 0.00000 0.00000 -0.96286 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49458 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.556489535 -1.020388921 -5.461994362 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.825182980 -53.747875154 21.328799852 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.739923273 26.967081903 42.881523642 37.016879880 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457113E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457113E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187672E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187672E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233562E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233562E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192837E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192837E-03 :DEN : DENSITY INTEGRAL = -30184.32807044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92824 -0.92824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82711 -0.92824 -0.89887 v5,v5c,v5x -1.82711 -0.92824 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87919 -0.96770 -0.91149 v5,v5c,v5x -1.87919 -0.96770 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228724 -4.0226769 -4.0225006 -4.0223189 -2.1129065 :EIG00006: -2.1119889 -2.1118912 -2.1107169 -2.1008505 -2.1006127 :EIG00011: -2.0997647 -2.0995234 -2.0969127 -2.0963574 -2.0953132 :EIG00016: -2.0950107 -1.6363875 -1.6317487 -1.6276687 -1.6243918 :EIG00021: -0.7223238 -0.6818156 -0.6774720 -0.6646554 -0.6567266 :EIG00026: -0.6532266 -0.6304213 -0.6301238 -0.6256415 -0.6223926 :EIG00031: -0.6103466 -0.6081009 -0.4456951 -0.4410294 -0.4370445 :EIG00036: -0.4338065 -0.4214498 -0.4150625 -0.4123126 -0.4094936 :EIG00041: -0.4072483 -0.3813760 -0.3613025 -0.3586755 0.2400215 :EIG00046: 0.2598043 0.2707446 0.2765188 0.3163051 0.3192628 :EIG00051: 0.3225810 0.3490375 0.3503349 0.3521380 0.3617484 :EIG00056: 0.3690294 0.3768670 0.3775993 0.3837196 0.3847422 :EIG00061: 0.3890031 0.3955487 0.4069126 0.4268275 0.4323874 :EIG00066: 0.4506151 0.4594220 0.4722131 0.4788250 0.4810536 :EIG00071: 0.4988835 0.5094827 0.5147912 0.5163057 0.5196495 :EIG00076: 0.5271585 0.5412584 0.5505287 0.5530143 0.5584528 :EIG00081: 0.7170994 0.7286787 0.7309097 0.7435288 0.8044230 :EIG00086: 0.8047745 0.8208373 0.8294666 0.8368396 0.8403668 :EIG00091: 0.8505884 0.8517169 0.8999543 0.9051251 0.9069486 :EIG00096: 0.9136903 0.9151444 0.9201599 0.9217887 0.9252313 :EIG00101: 0.9291626 0.9310077 0.9320449 0.9330988 0.9341448 :EIG00106: 0.9373977 0.9387286 0.9388289 0.9393917 0.9406233 :EIG00111: 0.9432556 0.9444389 0.9454779 0.9481884 0.9486396 :EIG00116: 0.9499649 0.9514047 0.9527368 0.9547320 0.9553684 :EIG00121: 0.9561291 0.9590842 0.9596692 0.9621529 0.9711020 :EIG00126: 0.9937692 1.0072226 1.0137495 1.0160140 1.0207349 :EIG00131: 1.0486583 1.0757599 1.0830008 1.0982400 1.0992411 :EIG00136: 1.1002760 1.1064323 1.1133898 1.1190971 1.1341339 :EIG00141: 1.1368187 1.1606493 1.1944336 1.1991754 1.2131497 :EIG00146: 1.2257137 1.2283733 1.2356171 1.2441091 1.3783397 :EIG00151: 1.4538494 1.4625051 1.5237497 1.5531817 1.5910523 :EIG00156: 1.6539028 1.6833464 1.6872962 1.6936298 1.7096649 :EIG00161: 1.7201179 1.7325524 1.7492421 1.7607490 1.7721063 :EIG00166: 1.7729972 1.7886928 1.8136614 1.8147339 1.8312785 :EIG00171: 1.8375911 1.8764974 1.8909714 1.9086261 1.9132155 :EIG00176: 1.9480222 1.9627023 1.9673411 1.9980015 2.0056876 :EIG00181: 2.0506872 2.0674178 2.0757709 2.1087283 2.1123470 :EIG00186: 2.1399644 2.1451798 2.1517897 2.1595894 2.2357861 :EIG00191: 2.2456721 2.2485036 2.2676518 2.2740255 2.2902357 :EIG00196: 2.3013295 2.3063254 2.3248806 2.3275425 2.4013368 :EIG00201: 2.4089818 2.4188665 2.4373617 2.4658394 2.4814245 :EIG00206: 2.4942627 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4083 0.0330 1.9981 1.9986 1.9984 0.5209 0.4246 0.5003 0.3745 0.5881 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3484 0.1517 0.3663 2.3578 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10643 -1.21265 0.18715 -1.29358 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724311 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92173 9.28316 1.90317 3.01856 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3938 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40678 -0.22449 -0.75923 3.16601 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48067 -0.60795 -1.50355 1.02288 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.919180 :SUM : SUM OF EIGENVALUES = -85.012977372 :XSUM : SUM OF EIGENVALUES = -118.383138114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1018950805 Phidc= 30.5088089476 Eimp-TrlogGimp= -2.89664983552 Tr(Sigma*G)/2-Phidc= -19.4069138671 = 16.8344775572 sum_i Sigma_oo(i)*n(i)/2= 17.4437689929 *n/2= 17.5290054446 :EORB -5.70552794136 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077024439 Ry :2S 001: 2S -43.154930139 Ry :2PP001: 2P* -36.189610408 Ry :2P 001: 2P -35.667952807 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.443046800 0.341566759 -0.282174797 0.000000000 :1S 002: 1S -2844.592418889 Ry :2S 002: 2S -451.578042451 Ry :2PP002: 2P* -425.792147890 Ry :2P 002: 2P -395.426872474 Ry :3S 002: 3S -95.583429394 Ry :3PP002: 3P* -84.717444385 Ry :3P 002: 3P -78.798965830 Ry :3DD002: 3D* -59.777145099 Ry :3D 002: 3D -58.510990647 Ry :4S 002: 4S -18.288246782 Ry :4PP002: 4P* -14.291312770 Ry :4P 002: 4P -13.033403123 Ry :4DD002: 4D* -6.484646676 Ry :4D 002: 4D -6.266475397 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.411142057 31.264616532 -16.627469287 0.000000000 :1S 003: 1S -36.456909215 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.153612737 -15.825593204 -28.335483224 -25.303573493 :1S 004: 1S -36.455197620 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215720 0.000000 9866.113912 9983.329632 :RTO002: 2 491.761130 0.000000 537553.462842 538045.223972 :RTO003: 3 14.967801 0.000000 304.062635 319.030435 :RTO004: 4 14.962511 0.000000 304.064454 319.026965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2416451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5301752 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227800 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418524 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365831 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91354 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3203950 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227929 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418710 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366048 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017247 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000144 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000239 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000272 :DIS : CHARGE DISTANCE ( 0.0017247 for atom 1 spin 1) 0.0003635 :BIG check (qbig,qrms,qtot) 0.575D-03 0.546D-03 0.363D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51025 DISTAN 3.203E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.296E-03 % Step History 1 1.3674E-01 8.8702E-01 2.3690E-02 1.0000E+00 2 1.5681E-01 5.4199E+00 2.2381E-02 1.0000E+00 3 1.2368E-01 8.9221E-01 6.4071E-03 1.0000E+00 4 1.1435E-01 9.3062E-01 7.0469E-03 1.0000E+00 5 1.1369E-01 1.0429E+00 7.9990E-03 1.0000E+00 6 1.1068E-01 1.0265E+00 7.3790E-03 1.0000E+00 7 1.0812E-01 6.2859E-01 2.5109E-02 1.0000E+00 8 1.3101E-01 6.2859E-01 2.3981E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 54 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.639954E+00 0.000000E+00 -1.998278E-01 6.694286E+00 8.290436E+00 0.000000E+00 2 1.195662E-01 0.000000E+00 -2.110571E-01 9.338286E-01 1.052716E+00 0.000000E+00 3 -8.210531E-04 0.000000E+00 4.094685E-01 3.695402E-01 4.132429E-01 0.000000E+00 4 2.547204E-05 0.000000E+00 4.057942E-01 2.305309E-03 2.287127E-03 0.000000E+00 5 3.137697E-06 3.489512E-06 4.212657E-01 2.837461E-05 3.526044E-05 0.000000E+00 6 3.137697E-06 -3.489512E-06 4.116397E-01 8.686532E-06 1.264810E-05 0.000000E+00 7 1.602858E-06 0.000000E+00 4.087775E-01 4.193956E-07 5.855250E-07 0.000000E+00 8 1.023512E-07 0.000000E+00 1.126717E-01 1.970086E-06 2.386582E-06 0.000000E+00 :INFO : / 0.256D+01 0.408D+01 :INFO : Ratio Explained 2.739E-07 Expected diagonalization 1.6126E-06 1.4252E-03 :INFO : Singular value 8.507E+00 Weight 1.000E+00 Projections 2.275E-03 -2.658E-03 :INFO : Singular value 1.053E+00 Weight 1.000E+00 Projections 2.410E-03 -4.684E-04 :INFO : Singular value 4.028E-01 Weight 1.000E+00 Projections -4.588E-04 -2.267E-03 :INFO : Singular value 2.289E-03 Weight 7.206E-01 Projections -4.466E-04 -1.994E-04 :INFO : Singular value 3.538E-05 Weight 6.158E-04 Projections -7.080E-04 -6.303E-06 :INFO : Singular value 1.266E-05 Weight 7.890E-05 Projections -5.706E-04 2.727E-06 :INFO : Singular value 2.383E-06 Weight 2.795E-06 Projections -4.883E-04 1.870E-07 :INFO : Singular value 5.835E-07 Weight 1.676E-07 Projections -4.396E-05 -8.638E-09 :INFOA : Angle/Mag Pratt to MSEC Cauchy 177.34 4.433E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 167.13 5.732E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.97 :INFO : Bounds 0.143D+00 0.200D+00 0.711D+01 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 3.67 RED 1.008 PRED 0.024 NEXT 0.021 COND 1.06E+00 :INFOA : Angle MSEC to MSR1 Full 78.75 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.273E-05 |PRATT|= 5.309E-03 ANGLE= 72.7 DEGREES :DIRQ : |MSR1|= 2.688E-05 |PRATT|= 4.743E-03 ANGLE= 80.2 DEGREES :DIR : |MSR1|= 2.974E-05 |PRATT|= 7.119E-03 ANGLE= 78.6 DEGREES :MIX : MSR1 REGULARIZATION: 1.43E-03 GREED: 0.143 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3203870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227941 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418719 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366056 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78483297 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.784 -0.679 -5.744 0.000 partial forces :FOR003: 3.ATOM 22.970 -22.483 4.701 0.000 partial forces :FOR004: 4.ATOM 21.747 11.141 14.546 11.713 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.744 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.483 partial forces :FCA004: 4.ATOM 11.141 14.546 11.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.744169159 0.000000000 -0.678822162 partial forces :FGL003: 3.ATOM 4.701330565 0.000000000 -22.483258622 partial forces :FGL004: 4.ATOM 11.141488699 14.546040418 11.713306387 partial forces ------- LaVO3.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 2.00041 *10**21 V / m**2 V20 TOT/SRF= -1.14053 -0.02557 V22 TOT/SRF= 0.46333 0.00618 V22M TOT/SRF= -1.25891 -0.04717 V21 TOT/SRF= -0.43015 -0.00652 V21M TOT/SRF= -0.55017 -0.00487 1.12182 -1.25891 -0.43015 2.00041 0.00000 0.00000 -1.25891 0.19515 -0.55017 0.00000 -0.23417 0.00000 -0.43015 -0.55017 -1.31697 0.00000 0.00000 -1.76624 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76588 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41557 *10**21 V / m**2 V20 TOT/SRF= 2.61612 0.00735 V22 TOT/SRF= -3.41718 -0.01249 V22M TOT/SRF= 9.29704 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92760 9.29704 0.00000 -11.41557 0.00000 0.00000 9.29704 1.90676 0.00000 0.00000 8.39473 0.00000 0.00000 0.00000 3.02084 0.00000 0.00000 3.02084 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96503 *10**21 V / m**2 V20 TOT/SRF= 3.43382 0.62774 V22 TOT/SRF= -0.70822 0.09526 V22M TOT/SRF= -0.30545 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69073 -0.30545 0.00000 -2.75379 0.00000 0.00000 -0.30545 -1.27430 0.00000 0.00000 -1.21124 0.00000 0.00000 0.00000 3.96503 0.00000 0.00000 3.96503 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38904 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81029 *10**21 V / m**2 V20 TOT/SRF= 1.06709 0.16535 V22 TOT/SRF= 1.30183 0.27923 V22M TOT/SRF= -0.53028 0.06379 V21 TOT/SRF= -2.82699 -0.53493 V21M TOT/SRF= -0.81849 0.01568 0.68575 -0.53028 -2.82699 3.81029 0.00000 0.00000 -0.53028 -1.91791 -0.81849 0.00000 -2.84733 0.00000 -2.82699 -0.81849 1.23217 0.00000 0.00000 -0.96296 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49455 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.569126115 -1.017426651 -5.475400323 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.829859831 -53.753004454 21.328553635 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.745605766 26.969501307 42.885705955 37.019903659 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457113E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457113E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187667E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187667E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233483E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233483E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192765E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192765E-03 :DEN : DENSITY INTEGRAL = -30184.32821247 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92824 -0.92824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82711 -0.92824 -0.89887 v5,v5c,v5x -1.82711 -0.92824 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87919 -0.96770 -0.91149 v5,v5c,v5x -1.87919 -0.96770 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 182 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 196 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228726 -4.0226771 -4.0225008 -4.0223191 -2.1129068 :EIG00006: -2.1119892 -2.1118915 -2.1107172 -2.1008508 -2.1006130 :EIG00011: -2.0997651 -2.0995237 -2.0969130 -2.0963577 -2.0953135 :EIG00016: -2.0950110 -1.6363869 -1.6317481 -1.6276681 -1.6243912 :EIG00021: -0.7223238 -0.6818155 -0.6774720 -0.6646553 -0.6567265 :EIG00026: -0.6532265 -0.6304212 -0.6301237 -0.6256415 -0.6223926 :EIG00031: -0.6103466 -0.6081009 -0.4456946 -0.4410290 -0.4370440 :EIG00036: -0.4338060 -0.4214492 -0.4150619 -0.4123120 -0.4094930 :EIG00041: -0.4072478 -0.3813756 -0.3613021 -0.3586751 0.2400210 :EIG00046: 0.2598038 0.2707446 0.2765184 0.3163045 0.3192622 :EIG00051: 0.3225804 0.3490374 0.3503349 0.3521379 0.3617484 :EIG00056: 0.3690295 0.3768670 0.3775992 0.3837195 0.3847420 :EIG00061: 0.3890032 0.3955487 0.4069127 0.4268276 0.4323870 :EIG00066: 0.4506152 0.4594221 0.4722132 0.4788252 0.4810538 :EIG00071: 0.4988837 0.5094829 0.5147914 0.5163057 0.5196494 :EIG00076: 0.5271586 0.5412585 0.5505287 0.5530142 0.5584528 :EIG00081: 0.7170990 0.7286784 0.7309093 0.7435284 0.8044227 :EIG00086: 0.8047742 0.8208371 0.8294663 0.8368393 0.8403665 :EIG00091: 0.8505883 0.8517167 0.8999542 0.9051248 0.9069485 :EIG00096: 0.9136907 0.9151447 0.9201604 0.9217892 0.9252318 :EIG00101: 0.9291630 0.9310080 0.9320451 0.9330993 0.9341453 :EIG00106: 0.9373982 0.9387290 0.9388293 0.9393921 0.9406238 :EIG00111: 0.9432559 0.9444394 0.9454784 0.9481888 0.9486401 :EIG00116: 0.9499654 0.9514051 0.9527373 0.9547324 0.9553689 :EIG00121: 0.9561295 0.9590847 0.9596696 0.9621534 0.9711024 :EIG00126: 0.9937696 1.0072224 1.0137498 1.0160143 1.0207352 :EIG00131: 1.0486587 1.0757600 1.0830010 1.0982401 1.0992412 :EIG00136: 1.1002761 1.1064325 1.1133900 1.1190976 1.1341339 :EIG00141: 1.1368188 1.1606496 1.1944341 1.1991759 1.2131501 :EIG00146: 1.2257141 1.2283737 1.2356175 1.2441097 1.3783398 :EIG00151: 1.4538496 1.4625054 1.5237499 1.5531818 1.5910525 :EIG00156: 1.6539025 1.6833465 1.6872965 1.6936301 1.7096648 :EIG00161: 1.7201178 1.7325526 1.7492423 1.7607490 1.7721060 :EIG00166: 1.7729973 1.7886927 1.8136614 1.8147340 1.8312783 :EIG00171: 1.8375910 1.8764976 1.8909715 1.9086262 1.9132154 :EIG00176: 1.9480223 1.9627023 1.9673411 1.9980015 2.0056876 :EIG00181: 2.0506872 2.0674178 2.0757711 2.1087283 2.1123469 :EIG00186: 2.1399647 2.1451798 2.1517898 2.1595895 2.2357863 :EIG00191: 2.2456724 2.2485036 2.2676519 2.2740256 2.2902359 :EIG00196: 2.3013295 2.3063255 2.3248807 2.3275426 2.4013368 :EIG00201: 2.4089819 2.4188666 2.4373617 2.4658396 2.4814244 :EIG00206: 2.4942628 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530177 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4083 0.0330 1.9981 1.9986 1.9984 0.5209 0.4246 0.5003 0.3745 0.5881 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3484 0.1517 0.3663 2.3578 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10644 -1.21266 0.18715 -1.29359 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92173 9.28317 1.90316 3.01857 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3938 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40678 -0.22448 -0.75923 3.16601 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48067 -0.60794 -1.50355 1.02288 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.919186 :SUM : SUM OF EIGENVALUES = -85.012968719 :XSUM : SUM OF EIGENVALUES = -118.383140680 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1018950805 Phidc= 30.5088089476 Eimp-TrlogGimp= -2.89664983552 Tr(Sigma*G)/2-Phidc= -19.4069138671 = 16.8344775572 sum_i Sigma_oo(i)*n(i)/2= 17.4437689929 *n/2= 17.5290054446 :EORB -5.70552794136 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077021574 Ry :2S 001: 2S -43.154927969 Ry :2PP001: 2P* -36.189608122 Ry :2P 001: 2P -35.667950531 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.434825406 0.339239004 -0.272011088 0.000000000 :1S 002: 1S -2844.592418936 Ry :2S 002: 2S -451.578042332 Ry :2PP002: 2P* -425.792147796 Ry :2P 002: 2P -395.426872370 Ry :3S 002: 3S -95.583429129 Ry :3PP002: 3P* -84.717444127 Ry :3P 002: 3P -78.798965565 Ry :3DD002: 3D* -59.777144848 Ry :3D 002: 3D -58.510990394 Ry :4S 002: 4S -18.288246414 Ry :4PP002: 4P* -14.291312397 Ry :4P 002: 4P -13.033402744 Ry :4DD002: 4D* -6.484646275 Ry :4D 002: 4D -6.266474993 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.412850531 31.266919813 -16.626776841 0.000000000 :1S 003: 1S -36.456909371 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.156128917 -15.826607270 -28.337428745 -25.304852931 :1S 004: 1S -36.455197956 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215691 0.000000 9866.113897 9983.329589 :RTO002: 2 491.760114 0.000000 537553.462886 538045.223000 :RTO003: 3 14.967798 0.000000 304.062635 319.030433 :RTO004: 4 14.962512 0.000000 304.064455 319.026967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2416467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5301773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418521 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365833 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91350 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3203870 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227941 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418719 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366056 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000204 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000243 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000267 :DIS : CHARGE DISTANCE ( 0.0017272 for atom 1 spin 1) 0.0003651 :BIG check (qbig,qrms,qtot) 0.576D-03 0.546D-03 0.365D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51025 DISTAN 3.215E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.294E-03 % Step History 1 1.5681E-01 5.4199E+00 2.2381E-02 1.0000E+00 2 1.2368E-01 8.9221E-01 6.4071E-03 1.0000E+00 3 1.1435E-01 9.3062E-01 7.0469E-03 1.0000E+00 4 1.1369E-01 1.0429E+00 7.9990E-03 1.0000E+00 5 1.1068E-01 1.0265E+00 7.3790E-03 1.0000E+00 6 1.0812E-01 6.2859E-01 2.5109E-02 1.0000E+00 7 1.3101E-01 1.0078E+00 2.3981E-02 1.0000E+00 8 1.4278E-01 1.0078E+00 2.1107E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 55 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.807348E+00 0.000000E+00 -2.041230E-01 5.909326E+00 7.676944E+00 0.000000E+00 2 5.275559E-01 0.000000E+00 4.052809E-01 1.462235E+00 1.933350E+00 0.000000E+00 3 9.465705E-02 0.000000E+00 4.026739E-01 3.954726E-01 5.716102E-01 0.000000E+00 4 -4.738905E-04 0.000000E+00 4.168008E-01 2.312991E-01 2.454088E-01 0.000000E+00 5 4.150694E-06 1.330489E-05 4.079412E-01 1.632976E-03 1.742024E-03 0.000000E+00 6 4.150694E-06 -1.330489E-05 4.053250E-01 2.806674E-05 3.503100E-05 0.000000E+00 7 2.835190E-07 0.000000E+00 1.147242E-01 4.807089E-06 5.724916E-06 0.000000E+00 8 8.266422E-07 0.000000E+00 4.804738E-01 1.312310E-06 1.533709E-06 0.000000E+00 :INFO : / 0.222D+01 0.327D+01 :INFO : Ratio Explained 9.453E-08 Expected diagonalization 1.7632E+00 2.5000E-04 :INFO : Singular value 7.803E+00 Weight 1.000E+00 Projections 4.539E-03 -2.697E-03 :INFO : Singular value 1.932E+00 Weight 1.000E+00 Projections -1.268E-03 -5.071E-04 :INFO : Singular value 5.727E-01 Weight 1.000E+00 Projections -1.468E-03 -1.932E-04 :INFO : Singular value 2.412E-01 Weight 1.000E+00 Projections 1.504E-03 3.745E-03 :INFO : Singular value 1.742E-03 Weight 9.798E-01 Projections -2.917E-04 -2.505E-03 :INFO : Singular value 3.510E-05 Weight 1.933E-02 Projections -1.063E-03 5.826E-05 :INFO : Singular value 5.728E-06 Weight 5.246E-04 Projections 9.452E-05 -2.503E-06 :INFO : Singular value 1.529E-06 Weight 3.743E-05 Projections -1.522E-04 9.092E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 6.12 3.822E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 174.89 6.199E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.98 :INFO : Bounds 0.148D+00 0.200D+00 0.179D+02 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 3.44 RED 1.001 PRED 0.021 NEXT 0.008 COND 9.75E-01 :INFOA : Angle MSEC to MSR1 Full 7.27 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.126E-05 |PRATT|= 4.984E-03 ANGLE= 143.6 DEGREES :DIRQ : |MSR1|= 6.961E-05 |PRATT|= 4.737E-03 ANGLE= 95.2 DEGREES :DIR : |MSR1|= 9.273E-05 |PRATT|= 6.876E-03 ANGLE= 115.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.148 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3202903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227952 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418782 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78482838 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.787 -0.678 -5.747 0.000 partial forces :FOR003: 3.ATOM 22.972 -22.486 4.702 0.000 partial forces :FOR004: 4.ATOM 21.750 11.143 14.548 11.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.747 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.702 0.000 -22.486 partial forces :FCA004: 4.ATOM 11.143 14.548 11.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.747411411 0.000000000 -0.678187647 partial forces :FGL003: 3.ATOM 4.701776794 0.000000000 -22.486084641 partial forces :FGL004: 4.ATOM 11.142894037 14.548277210 11.715050728 partial forces ------- LaVO3.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 2.00027 *10**21 V / m**2 V20 TOT/SRF= -1.14046 -0.02557 V22 TOT/SRF= 0.46332 0.00618 V22M TOT/SRF= -1.25881 -0.04717 V21 TOT/SRF= -0.43015 -0.00652 V21M TOT/SRF= -0.55014 -0.00487 1.12176 -1.25881 -0.43015 2.00027 0.00000 0.00000 -1.25881 0.19513 -0.55014 0.00000 -0.23412 0.00000 -0.43015 -0.55014 -1.31689 0.00000 0.00000 -1.76615 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76591 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41567 *10**21 V / m**2 V20 TOT/SRF= 2.61616 0.00735 V22 TOT/SRF= -3.41735 -0.01249 V22M TOT/SRF= 9.29706 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92779 9.29706 0.00000 -11.41567 0.00000 0.00000 9.29706 1.90691 0.00000 0.00000 8.39480 0.00000 0.00000 0.00000 3.02088 0.00000 0.00000 3.02088 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96556 *10**21 V / m**2 V20 TOT/SRF= 3.43428 0.62774 V22 TOT/SRF= -0.70820 0.09526 V22M TOT/SRF= -0.30544 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69098 -0.30544 0.00000 -2.75404 0.00000 0.00000 -0.30544 -1.27458 0.00000 0.00000 -1.21152 0.00000 0.00000 0.00000 3.96556 0.00000 0.00000 3.96556 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38898 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81081 *10**21 V / m**2 V20 TOT/SRF= 1.06722 0.16535 V22 TOT/SRF= 1.30203 0.27923 V22M TOT/SRF= -0.53028 0.06379 V21 TOT/SRF= -2.82738 -0.53494 V21M TOT/SRF= -0.81849 0.01567 0.68587 -0.53028 -2.82738 3.81081 0.00000 0.00000 -0.53028 -1.91818 -0.81849 0.00000 -2.84759 0.00000 -2.82738 -0.81849 1.23231 0.00000 0.00000 -0.96322 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49448 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.598197687 -1.008318017 -5.506642545 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.841222299 -53.765634320 21.327530642 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.759447186 26.975377238 42.895753653 37.027443235 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457110E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457110E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187634E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187634E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233224E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233224E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192523E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192523E-03 :DEN : DENSITY INTEGRAL = -30184.32795271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92824 -0.92824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82711 -0.92824 -0.89887 v5,v5c,v5x -1.82711 -0.92824 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87919 -0.96769 -0.91149 v5,v5c,v5x -1.87919 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 195 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228679 -4.0226724 -4.0224961 -4.0223144 -2.1129027 :EIG00006: -2.1119851 -2.1118874 -2.1107131 -2.1008467 -2.1006090 :EIG00011: -2.0997610 -2.0995196 -2.0969089 -2.0963536 -2.0953093 :EIG00016: -2.0950068 -1.6363895 -1.6317507 -1.6276708 -1.6243939 :EIG00021: -0.7223238 -0.6818153 -0.6774718 -0.6646553 -0.6567264 :EIG00026: -0.6532264 -0.6304208 -0.6301233 -0.6256411 -0.6223921 :EIG00031: -0.6103461 -0.6081003 -0.4456967 -0.4410312 -0.4370462 :EIG00036: -0.4338083 -0.4214516 -0.4150639 -0.4123142 -0.4094950 :EIG00041: -0.4072498 -0.3813774 -0.3613037 -0.3586768 0.2400205 :EIG00046: 0.2598036 0.2707448 0.2765183 0.3163047 0.3192625 :EIG00051: 0.3225806 0.3490375 0.3503349 0.3521378 0.3617487 :EIG00056: 0.3690297 0.3768672 0.3775993 0.3837197 0.3847419 :EIG00061: 0.3890034 0.3955489 0.4069129 0.4268280 0.4323868 :EIG00066: 0.4506156 0.4594226 0.4722136 0.4788256 0.4810543 :EIG00071: 0.4988841 0.5094834 0.5147920 0.5163063 0.5196498 :EIG00076: 0.5271592 0.5412592 0.5505293 0.5530147 0.5584533 :EIG00081: 0.7171008 0.7286804 0.7309113 0.7435306 0.8044250 :EIG00086: 0.8047766 0.8208393 0.8294690 0.8368420 0.8403691 :EIG00091: 0.8505904 0.8517191 0.8999558 0.9051276 0.9069502 :EIG00096: 0.9136891 0.9151434 0.9201572 0.9217862 0.9252287 :EIG00101: 0.9291609 0.9310061 0.9320438 0.9330962 0.9341419 :EIG00106: 0.9373950 0.9387262 0.9388263 0.9393890 0.9406206 :EIG00111: 0.9432538 0.9444363 0.9454753 0.9481856 0.9486370 :EIG00116: 0.9499621 0.9514020 0.9527340 0.9547292 0.9553657 :EIG00121: 0.9561262 0.9590818 0.9596664 0.9621501 0.9710998 :EIG00126: 0.9937676 1.0072245 1.0137483 1.0160123 1.0207337 :EIG00131: 1.0486571 1.0757608 1.0830001 1.0982406 1.0992415 :EIG00136: 1.1002763 1.1064319 1.1133893 1.1190968 1.1341348 :EIG00141: 1.1368186 1.1606487 1.1944323 1.1991740 1.2131488 :EIG00146: 1.2257126 1.2283723 1.2356162 1.2441081 1.3783390 :EIG00151: 1.4538487 1.4625041 1.5237490 1.5531807 1.5910514 :EIG00156: 1.6539020 1.6833456 1.6872956 1.6936293 1.7096638 :EIG00161: 1.7201172 1.7325514 1.7492412 1.7607483 1.7721056 :EIG00166: 1.7729966 1.7886918 1.8136601 1.8147330 1.8312770 :EIG00171: 1.8375899 1.8764969 1.8909707 1.9086255 1.9132144 :EIG00176: 1.9480211 1.9627013 1.9673400 1.9980002 2.0056863 :EIG00181: 2.0506863 2.0674169 2.0757700 2.1087275 2.1123464 :EIG00186: 2.1399632 2.1451793 2.1517890 2.1595886 2.2357849 :EIG00191: 2.2456712 2.2485021 2.2676508 2.2740243 2.2902348 :EIG00196: 2.3013284 2.3063244 2.3248795 2.3275414 2.4013359 :EIG00201: 2.4089810 2.4188659 2.4373610 2.4658384 2.4814232 :EIG00206: 2.4942619 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4083 0.0330 1.9981 1.9986 1.9984 0.5209 0.4245 0.5002 0.3744 0.5881 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3484 0.1517 0.3663 2.3578 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10644 -1.21269 0.18716 -1.29360 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92172 9.28316 1.90315 3.01857 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641846 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3938 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40672 -0.22449 -0.75915 3.16587 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636576 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48064 -0.60795 -1.50348 1.02284 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.919138 :SUM : SUM OF EIGENVALUES = -85.012898801 :XSUM : SUM OF EIGENVALUES = -118.382994322 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1018950805 Phidc= 30.5088089476 Eimp-TrlogGimp= -2.89664983552 Tr(Sigma*G)/2-Phidc= -19.4069138671 = 16.8344775572 sum_i Sigma_oo(i)*n(i)/2= 17.4437689929 *n/2= 17.5290054446 :EORB -5.70552794136 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077008491 Ry :2S 001: 2S -43.154915547 Ry :2PP001: 2P* -36.189595508 Ry :2P 001: 2P -35.667937934 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.415149076 0.332189970 -0.248995139 0.000000000 :1S 002: 1S -2844.592426136 Ry :2S 002: 2S -451.578048425 Ry :2PP002: 2P* -425.792154079 Ry :2P 002: 2P -395.426878583 Ry :3S 002: 3S -95.583434067 Ry :3PP002: 3P* -84.717449123 Ry :3P 002: 3P -78.798970509 Ry :3DD002: 3D* -59.777149914 Ry :3D 002: 3D -58.510995440 Ry :4S 002: 4S -18.288250621 Ry :4PP002: 4P* -14.291316588 Ry :4P 002: 4P -13.033406910 Ry :4DD002: 4D* -6.484650350 Ry :4D 002: 4D -6.266479054 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.416619416 31.272072483 -16.625113937 0.000000000 :1S 003: 1S -36.456907631 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.161805622 -15.828806835 -28.341814814 -25.307798190 :1S 004: 1S -36.455196013 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215394 0.000000 9866.113872 9983.329267 :RTO002: 2 491.748654 0.000000 537553.463169 538045.211823 :RTO003: 3 14.967762 0.000000 304.062634 319.030397 :RTO004: 4 14.962470 0.000000 304.064455 319.026925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2416905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5301605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227639 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418458 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91338 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3202903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227952 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418782 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000256 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000366 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000399 :DIS : CHARGE DISTANCE ( 0.0017626 for atom 1 spin 1) 0.0003809 :BIG check (qbig,qrms,qtot) 0.588D-03 0.558D-03 0.381D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51023 DISTAN 3.295E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.307E-03 % Step History 1 1.2368E-01 8.9221E-01 6.4071E-03 1.0000E+00 2 1.1435E-01 9.3062E-01 7.0469E-03 1.0000E+00 3 1.1369E-01 1.0429E+00 7.9990E-03 1.0000E+00 4 1.1068E-01 1.0265E+00 7.3790E-03 1.0000E+00 5 1.0812E-01 6.2859E-01 2.5109E-02 1.0000E+00 6 1.3101E-01 1.0078E+00 2.3981E-02 1.0000E+00 7 1.4278E-01 1.0013E+00 2.1107E-02 1.0000E+00 8 1.4835E-01 1.0013E+00 8.3917E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 56 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.384058E+00 0.000000E+00 4.001829E-01 6.393539E+00 8.775938E+00 0.000000E+00 2 7.597682E-01 0.000000E+00 3.991347E-01 1.130328E+00 1.876084E+00 0.000000E+00 3 6.672654E-02 0.000000E+00 4.119824E-01 4.740740E-01 5.563880E-01 0.000000E+00 4 1.172964E-04 0.000000E+00 4.038893E-01 1.768099E-03 1.938541E-03 0.000000E+00 5 7.207242E-06 4.802357E-06 4.014144E-01 2.535513E-04 2.904738E-04 0.000000E+00 6 7.207242E-06 -4.802357E-06 2.179742E-01 3.142784E-05 4.076771E-05 0.000000E+00 7 3.515450E-07 0.000000E+00 4.931195E-01 5.255949E-06 1.605942E-06 0.000000E+00 8 1.991093E-06 0.000000E+00 4.829897E-01 1.356903E-06 5.756596E-06 0.000000E+00 :INFO : / 0.210D+01 0.268D+01 :INFO : Ratio Explained 5.388E-06 Expected diagonalization 3.4991E-06 2.5000E-04 :INFO : Singular value 8.779E+00 Weight 1.000E+00 Projections 3.583E-04 2.441E-03 :INFO : Singular value 1.876E+00 Weight 1.000E+00 Projections 2.071E-03 1.194E-03 :INFO : Singular value 5.561E-01 Weight 1.000E+00 Projections 1.566E-03 -2.928E-04 :INFO : Singular value 1.962E-03 Weight 9.840E-01 Projections -5.668E-03 -8.787E-03 :INFO : Singular value 2.881E-04 Weight 5.705E-01 Projections -9.423E-04 3.071E-02 :INFO : Singular value 4.092E-05 Weight 2.609E-02 Projections 3.287E-03 -2.942E-03 :INFO : Singular value 5.801E-06 Weight 5.381E-04 Projections -2.192E-02 -2.600E-06 :INFO : Singular value 1.582E-06 Weight 4.002E-05 Projections 2.247E-02 -7.223E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 42.68 3.859E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 111.54 9.112E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.18 :INFO : Bounds 0.150D+00 0.200D+00 0.444D+00 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 3.16 RED 1.017 PRED 0.008 NEXT 0.338 COND 1.10E+00 :INFOA : Angle MSEC to MSR1 Full 2.83 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.678E-03 |PRATT|= 4.694E-03 ANGLE= 5.7 DEGREES :DIRQ : |MSR1|= 1.837E-03 |PRATT|= 4.782E-03 ANGLE= 43.0 DEGREES :DIR : |MSR1|= 3.248E-03 |PRATT|= 6.701E-03 ANGLE= 29.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.150 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3242245 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315213 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226546 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417651 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78486044 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.795 -0.676 -5.756 0.000 partial forces :FOR003: 3.ATOM 22.980 -22.494 4.702 0.000 partial forces :FOR004: 4.ATOM 21.758 11.147 14.554 11.720 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.756 0.000 -0.676 partial forces :FCA003: 3.ATOM 4.702 0.000 -22.494 partial forces :FCA004: 4.ATOM 11.147 14.554 11.720 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.755637684 0.000000000 -0.676128047 partial forces :FGL003: 3.ATOM 4.702416705 0.000000000 -22.493561837 partial forces :FGL004: 4.ATOM 11.146570403 14.553938839 11.719645045 partial forces ------- LaVO3.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24370E+00 :EFG001: EFG = 1.99678 *10**21 V / m**2 V20 TOT/SRF= -1.13871 -0.02552 V22 TOT/SRF= 0.46269 0.00616 V22M TOT/SRF= -1.25640 -0.04710 V21 TOT/SRF= -0.42953 -0.00651 V21M TOT/SRF= -0.54950 -0.00486 1.12013 -1.25640 -0.42953 1.99678 0.00000 0.00000 -1.25640 0.19474 -0.54950 0.00000 -0.23330 0.00000 -0.42953 -0.54950 -1.31487 0.00000 0.00000 -1.76348 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5221 -0.0148 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76633 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28864E+00 :EFG002: EFG = -11.41533 *10**21 V / m**2 V20 TOT/SRF= 2.61594 0.00735 V22 TOT/SRF= -3.41652 -0.01248 V22M TOT/SRF= 9.29714 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92683 9.29714 0.00000 -11.41533 0.00000 0.00000 9.29714 1.90621 0.00000 0.00000 8.39471 0.00000 0.00000 0.00000 3.02062 0.00000 0.00000 3.02062 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47078 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71658E+00 :EFG003: EFG = 3.97083 *10**21 V / m**2 V20 TOT/SRF= 3.43884 0.62797 V22 TOT/SRF= -0.70790 0.09529 V22M TOT/SRF= -0.30541 -0.07246 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69332 -0.30541 0.00000 -2.75639 0.00000 0.00000 -0.30541 -1.27751 0.00000 0.00000 -1.21444 0.00000 0.00000 0.00000 3.97083 0.00000 0.00000 3.97083 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38832 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72293E+00 :EFG004: EFG = 3.81615 *10**21 V / m**2 V20 TOT/SRF= 1.06824 0.16539 V22 TOT/SRF= 1.30396 0.27934 V22M TOT/SRF= -0.53005 0.06380 V21 TOT/SRF= -2.83152 -0.53514 V21M TOT/SRF= -0.81808 0.01571 0.68721 -0.53005 -2.83152 3.81615 0.00000 0.00000 -0.53005 -1.92071 -0.81808 0.00000 -0.96631 0.00000 -2.83152 -0.81808 1.23349 0.00000 0.00000 -2.84984 MAIN DIRECTIONS OF THE EFG -0.8948 -0.7951 0.6974 -0.0599 1.0000 1.0000 1.0000 -0.6515 0.6839 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49357 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.914384291 -1.036046808 -5.822932985 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.902117032 -53.833351982 21.321945765 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.833890306 27.017003514 42.953452871 37.056445845 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457014E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457014E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188694E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188694E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233966E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233966E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193068E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193068E-03 :DEN : DENSITY INTEGRAL = -30184.32503201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92836 -0.92836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29045 -0.29045 :VZERO:v0,v0c,v0x -1.82727 -0.92836 -0.89891 v5,v5c,v5x -1.82727 -0.92836 -0.89891 :VZERY:v0,v0c,v0x -1.22139 -0.29045 -0.93094 v5,v5c,v5x -1.22139 -0.29045 -0.93094 :VZERX:v0,v0c,v0x -1.87938 -0.96784 -0.91153 v5,v5c,v5x -1.87938 -0.96784 -0.91153 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0729 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1642 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.387 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 199 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231732 -4.0229778 -4.0228015 -4.0226199 -2.1131722 :EIG00006: -2.1122551 -2.1121575 -2.1109837 -2.1011354 -2.1008976 :EIG00011: -2.1000506 -2.0998089 -2.0972050 -2.0966497 -2.0956065 :EIG00016: -2.0953043 -1.6362802 -1.6316415 -1.6275611 -1.6242842 :EIG00021: -0.7222709 -0.6817711 -0.6774254 -0.6646038 -0.6566791 :EIG00026: -0.6531784 -0.6303785 -0.6300823 -0.6256012 -0.6223531 :EIG00031: -0.6103117 -0.6080660 -0.4455950 -0.4409259 -0.4369394 :EIG00036: -0.4337005 -0.4213400 -0.4149611 -0.4122102 -0.4093926 :EIG00041: -0.4071509 -0.3812847 -0.3612127 -0.3585851 0.2400277 :EIG00046: 0.2598017 0.2707816 0.2765074 0.3162579 0.3192162 :EIG00051: 0.3225331 0.3490705 0.3503783 0.3521765 0.3617769 :EIG00056: 0.3690577 0.3768934 0.3776223 0.3837384 0.3847686 :EIG00061: 0.3890306 0.3955858 0.4069603 0.4268518 0.4323950 :EIG00066: 0.4506550 0.4594738 0.4722656 0.4788769 0.4811053 :EIG00071: 0.4989373 0.5095348 0.5148400 0.5163403 0.5196795 :EIG00076: 0.5272023 0.5413055 0.5505690 0.5530508 0.5584859 :EIG00081: 0.7169451 0.7285040 0.7307378 0.7433409 0.8042565 :EIG00086: 0.8046024 0.8206782 0.8292818 0.8366415 0.8401713 :EIG00091: 0.8504390 0.8515434 0.8998148 0.9049159 0.9068024 :EIG00096: 0.9137502 0.9151682 0.9202577 0.9218673 0.9253256 :EIG00101: 0.9292040 0.9310413 0.9320544 0.9331885 0.9342386 :EIG00106: 0.9374891 0.9388051 0.9389080 0.9394766 0.9407194 :EIG00111: 0.9432946 0.9445194 0.9455647 0.9482769 0.9487239 :EIG00116: 0.9500600 0.9514912 0.9528323 0.9548240 0.9554596 :EIG00121: 0.9562201 0.9591686 0.9597650 0.9622473 0.9711972 :EIG00126: 0.9938542 1.0070643 1.0138331 1.0161018 1.0208121 :EIG00131: 1.0487624 1.0757028 1.0830499 1.0981993 1.0992249 :EIG00136: 1.1002736 1.1064700 1.1134263 1.1191667 1.1340753 :EIG00141: 1.1368159 1.1606950 1.1945410 1.1992859 1.2132410 :EIG00146: 1.2258050 1.2284584 1.2357050 1.2442140 1.3784039 :EIG00151: 1.4539207 1.4625872 1.5238241 1.5532484 1.5911214 :EIG00156: 1.6538979 1.6833935 1.6873695 1.6937056 1.7096991 :EIG00161: 1.7201443 1.7326296 1.7493165 1.7607804 1.7721188 :EIG00166: 1.7730385 1.7887232 1.8137235 1.8147921 1.8313105 :EIG00171: 1.8376331 1.8765482 1.8910212 1.9086745 1.9132394 :EIG00176: 1.9480852 1.9627401 1.9673899 1.9980685 2.0057480 :EIG00181: 2.0507217 2.0674530 2.0758353 2.1087564 2.1123578 :EIG00186: 2.1400472 2.1451973 2.1518223 2.1596327 2.2358564 :EIG00191: 2.2457425 2.2485650 2.2677068 2.2740917 2.2903001 :EIG00196: 2.3013911 2.3063871 2.3249476 2.3276163 2.4013907 :EIG00201: 2.4090323 2.4189220 2.4374054 2.4659192 2.4814767 :EIG00206: 2.4943177 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531536 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4096 0.0330 1.9981 1.9986 1.9984 0.5212 0.4248 0.5005 0.3747 0.5885 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9962 -3.9858 5.8434 -2.0891 0.0505 -0.5892 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3483 0.1517 0.3663 2.3591 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10732 -1.21408 0.18748 -1.29480 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3785 0.1606 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8848 -1.6209 4.9493 -0.4328 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2947 0.4584 0.3628 0.4337 0.1553 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92106 9.28279 1.90274 3.01832 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641792 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7080 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3938 3.8931 0.4085 0.0114 0.6075 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40967 -0.22429 -0.76313 3.17280 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636546 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8930 0.4116 0.0114 0.6098 0.0026 0.5972 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48244 -0.60764 -1.50690 1.02446 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.922771 :SUM : SUM OF EIGENVALUES = -85.014414985 :XSUM : SUM OF EIGENVALUES = -118.387154828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1018950805 Phidc= 30.5088089476 Eimp-TrlogGimp= -2.89664983552 Tr(Sigma*G)/2-Phidc= -19.4069138671 = 16.8344775572 sum_i Sigma_oo(i)*n(i)/2= 17.4437689929 *n/2= 17.5290054446 :EORB -5.70552794136 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077335300 Ry :2S 001: 2S -43.155303162 Ry :2PP001: 2P* -36.189977410 Ry :2P 001: 2P -35.668320211 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.358520149 0.355308072 0.047883932 0.000000000 :1S 002: 1S -2844.592335440 Ry :2S 002: 2S -451.577962628 Ry :2PP002: 2P* -425.792067942 Ry :2P 002: 2P -395.426792651 Ry :3S 002: 3S -95.583350649 Ry :3PP002: 3P* -84.717365623 Ry :3P 002: 3P -78.798887034 Ry :3DD002: 3D* -59.777066305 Ry :3D 002: 3D -58.510911851 Ry :4S 002: 4S -18.288159834 Ry :4PP002: 4P* -14.291225192 Ry :4P 002: 4P -13.033314713 Ry :4DD002: 4D* -6.484556713 Ry :4D 002: 4D -6.266385169 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.475594015 31.348581663 -16.606751592 0.000000000 :1S 003: 1S -36.456916254 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.239865565 -15.869570942 -28.401764032 -25.342119679 :1S 004: 1S -36.455201398 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846929 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217738 0.000000 9866.113192 9983.330929 :RTO002: 2 491.747029 0.000000 537553.463494 538045.210523 :RTO003: 3 14.967670 0.000000 304.062662 319.030332 :RTO004: 4 14.962692 0.000000 304.064476 319.027168 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2408151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315360 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417923 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91725 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3242245 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315213 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226546 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417651 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365014 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000258 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000404 :DIS : CHARGE DISTANCE ( 0.0001426 for atom 2 spin 1) 0.0000650 :BIG check (qbig,qrms,qtot) 0.475D-04 0.548D-04 0.650D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51107 DISTAN 2.867E-03 % :CHARG: CLM CHARGE /ATOM 91.50192 DISTAN 4.996E-04 % Step History 1 1.1435E-01 9.3062E-01 7.0469E-03 1.0000E+00 2 1.1369E-01 1.0429E+00 7.9990E-03 1.0000E+00 3 1.1068E-01 1.0265E+00 7.3790E-03 1.0000E+00 4 1.0812E-01 6.2859E-01 2.5109E-02 1.0000E+00 5 1.3101E-01 1.0078E+00 2.3981E-02 1.0000E+00 6 1.4278E-01 1.0013E+00 2.1107E-02 1.0000E+00 7 1.4835E-01 1.0169E+00 8.3917E-03 1.0000E+00 8 1.5036E-01 1.0169E+00 3.3763E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 57 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.643295E+00 0.000000E+00 4.422458E-01 7.995086E+00 1.163820E+01 0.000000E+00 2 1.769170E-03 0.000000E+00 4.503604E-01 3.392701E-03 5.302756E-03 0.000000E+00 3 2.556533E-04 0.000000E+00 4.454216E-01 1.184342E-03 1.427004E-03 0.000000E+00 4 9.538432E-05 0.000000E+00 4.433716E-01 2.441000E-04 3.778233E-04 0.000000E+00 5 1.715441E-06 6.258090E-07 4.710193E-01 8.899599E-05 1.081826E-04 0.000000E+00 6 1.715441E-06 -6.258090E-07 4.665850E-01 3.414964E-06 4.362314E-06 0.000000E+00 7 3.301539E-08 2.172229E-08 4.647417E-01 2.873559E-07 3.345266E-07 0.000000E+00 8 3.301539E-08 -2.172229E-08 4.616730E-01 1.461502E-07 1.779333E-07 0.000000E+00 :INFO : / 0.199D+01 0.219D+01 :INFO : Ratio Explained 5.800E-06 Expected diagonalization 1.6859E-07 2.5000E-04 :INFO : Singular value 1.164E+01 Weight 1.000E+00 Projections 1.938E-02 -4.537E-05 :INFO : Singular value 5.312E-03 Weight 9.978E-01 Projections -7.111E-03 -2.041E-02 :INFO : Singular value 1.428E-03 Weight 9.703E-01 Projections 8.835E-03 -4.685E-03 :INFO : Singular value 3.777E-04 Weight 6.953E-01 Projections 1.664E-02 -3.781E-02 :INFO : Singular value 1.082E-04 Weight 1.577E-01 Projections 2.435E-03 1.225E-02 :INFO : Singular value 4.365E-06 Weight 3.048E-04 Projections -2.708E-02 -9.277E-05 :INFO : Singular value 3.425E-07 Weight 1.877E-06 Projections -2.084E-02 -1.372E-06 :INFO : Singular value 1.733E-07 Weight 4.805E-07 Projections 7.970E-03 5.874E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 62.38 1.253E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 63.44 1.242E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.96 :INFO : Bounds 0.189D+00 0.200D+00 0.219D+00 0.189D+00 :DIRM : MEMORY 8/8 RESCALE 3.61 RED 0.263 PRED 0.338 NEXT 0.686 COND 1.45E+00 :INFOA : Angle MSEC to MSR1 Full 2.45 Limited by Atoms F by Step F :DIRP : |MSR1|= 7.323E-04 |PRATT|= 4.670E-04 ANGLE= 112.8 DEGREES :DIRQ : |MSR1|= 1.103E-03 |PRATT|= 1.828E-03 ANGLE= 22.2 DEGREES :DIR : |MSR1|= 1.324E-03 |PRATT|= 1.887E-03 ANGLE= 46.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.189 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3250643 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5314647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226178 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417143 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6364685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78232329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.815 -0.681 -5.775 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.485 4.715 0.000 partial forces :FOR004: 4.ATOM 21.754 11.147 14.552 11.714 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.775 0.000 -0.681 partial forces :FCA003: 3.ATOM 4.715 0.000 -22.485 partial forces :FCA004: 4.ATOM 11.147 14.552 11.714 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.775049053 0.000000000 -0.680738736 partial forces :FGL003: 3.ATOM 4.715194173 0.000000000 -22.484770319 partial forces :FGL004: 4.ATOM 11.147432572 14.551688839 11.714326166 partial forces ------- LaVO3.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24370E+00 :EFG001: EFG = 1.98798 *10**21 V / m**2 V20 TOT/SRF= -1.13422 -0.02545 V22 TOT/SRF= 0.46121 0.00612 V22M TOT/SRF= -1.25033 -0.04699 V21 TOT/SRF= -0.42802 -0.00648 V21M TOT/SRF= -0.54796 -0.00484 1.11605 -1.25033 -0.42802 1.98798 0.00000 0.00000 -1.25033 0.19363 -0.54796 0.00000 -0.23117 0.00000 -0.42802 -0.54796 -1.30969 0.00000 0.00000 -1.75682 MAIN DIRECTIONS OF THE EFG 1.0000 0.6808 0.3762 -0.6923 1.0000 0.5221 -0.0148 -0.7783 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76744 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28867E+00 :EFG002: EFG = -11.41511 *10**21 V / m**2 V20 TOT/SRF= 2.61590 0.00734 V22 TOT/SRF= -3.41631 -0.01248 V22M TOT/SRF= 9.29701 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92660 9.29701 0.00000 -11.41511 0.00000 0.00000 9.29701 1.90602 0.00000 0.00000 8.39453 0.00000 0.00000 0.00000 3.02058 0.00000 0.00000 3.02058 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47077 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71659E+00 :EFG003: EFG = 3.97128 *10**21 V / m**2 V20 TOT/SRF= 3.43923 0.62798 V22 TOT/SRF= -0.70771 0.09530 V22M TOT/SRF= -0.30533 -0.07245 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69335 -0.30533 0.00000 -2.75640 0.00000 0.00000 -0.30533 -1.27794 0.00000 0.00000 -1.21488 0.00000 0.00000 0.00000 3.97128 0.00000 0.00000 3.97128 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38817 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72295E+00 :EFG004: EFG = 3.81661 *10**21 V / m**2 V20 TOT/SRF= 1.06830 0.16538 V22 TOT/SRF= 1.30416 0.27937 V22M TOT/SRF= -0.52995 0.06380 V21 TOT/SRF= -2.83187 -0.53517 V21M TOT/SRF= -0.81794 0.01572 0.68737 -0.52995 -2.83187 3.81661 0.00000 0.00000 -0.52995 -1.92094 -0.81794 0.00000 -2.84990 0.00000 -2.83187 -0.81794 1.23357 0.00000 0.00000 -0.96671 MAIN DIRECTIONS OF THE EFG -0.8948 0.6973 -0.7950 -0.0599 1.0000 1.0000 1.0000 0.6839 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49342 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.198417758 -0.987886092 -6.119188163 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.941434079 -53.873449987 21.327474526 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.880978453 27.042699586 42.987857253 37.077674941 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1456967E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1456967E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6189148E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6189148E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234889E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234889E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193569E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193569E-03 :DEN : DENSITY INTEGRAL = -30184.32967852 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92837 -0.92837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29047 -0.29047 :VZERO:v0,v0c,v0x -1.82730 -0.92837 -0.89893 v5,v5c,v5x -1.82730 -0.92837 -0.89893 :VZERY:v0,v0c,v0x -1.22142 -0.29047 -0.93095 v5,v5c,v5x -1.22142 -0.29047 -0.93095 :VZERX:v0,v0c,v0x -1.87942 -0.96788 -0.91154 v5,v5c,v5x -1.87942 -0.96788 -0.91154 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0729 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 188 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1642 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 187 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.387 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5826 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 196 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231787 -4.0229832 -4.0228069 -4.0226253 -2.1131447 :EIG00006: -2.1122276 -2.1121306 -2.1109562 -2.1011480 -2.1009100 :EIG00011: -2.1000646 -2.0998213 -2.0972338 -2.0966776 -2.0956358 :EIG00016: -2.0953338 -1.6362566 -1.6316179 -1.6275375 -1.6242605 :EIG00021: -0.7222587 -0.6817649 -0.6774192 -0.6645948 -0.6566757 :EIG00026: -0.6531737 -0.6303695 -0.6300743 -0.6255997 -0.6223454 :EIG00031: -0.6103115 -0.6080574 -0.4455730 -0.4409038 -0.4369170 :EIG00036: -0.4336778 -0.4213160 -0.4149401 -0.4121879 -0.4093717 :EIG00041: -0.4071311 -0.3812654 -0.3611937 -0.3585656 0.2400323 :EIG00046: 0.2598099 0.2707924 0.2765078 0.3162573 0.3192187 :EIG00051: 0.3225359 0.3490781 0.3503864 0.3521890 0.3617867 :EIG00056: 0.3690646 0.3769007 0.3776277 0.3837449 0.3847766 :EIG00061: 0.3890436 0.3955936 0.4069690 0.4268539 0.4323932 :EIG00066: 0.4506606 0.4594796 0.4722728 0.4788788 0.4811132 :EIG00071: 0.4989425 0.5095418 0.5148443 0.5163478 0.5196871 :EIG00076: 0.5272126 0.5413134 0.5505746 0.5530554 0.5584895 :EIG00081: 0.7169604 0.7284979 0.7307371 0.7433351 0.8042512 :EIG00086: 0.8046082 0.8206891 0.8292738 0.8366350 0.8401646 :EIG00091: 0.8504545 0.8515463 0.8998191 0.9049099 0.9068020 :EIG00096: 0.9137691 0.9151826 0.9202803 0.9218886 0.9253479 :EIG00101: 0.9292216 0.9310578 0.9320699 0.9332103 0.9342613 :EIG00106: 0.9375115 0.9388271 0.9389292 0.9394987 0.9407421 :EIG00111: 0.9433123 0.9445411 0.9455867 0.9482994 0.9487459 :EIG00116: 0.9500821 0.9515131 0.9528548 0.9548462 0.9554814 :EIG00121: 0.9562426 0.9591897 0.9597872 0.9622693 0.9712187 :EIG00126: 0.9938734 1.0070662 1.0138517 1.0161230 1.0208307 :EIG00131: 1.0487837 1.0757143 1.0830652 1.0982075 1.0992354 :EIG00136: 1.1002851 1.1064845 1.1134411 1.1191843 1.1340809 :EIG00141: 1.1368292 1.1607091 1.1945635 1.1993090 1.2132607 :EIG00146: 1.2258259 1.2284797 1.2357250 1.2442363 1.3784194 :EIG00151: 1.4539365 1.4626057 1.5238401 1.5532638 1.5911387 :EIG00156: 1.6539079 1.6834073 1.6873873 1.6937222 1.7097101 :EIG00161: 1.7201570 1.7326476 1.7493328 1.7607897 1.7721257 :EIG00166: 1.7730509 1.7887357 1.8137406 1.8148081 1.8313284 :EIG00171: 1.8376462 1.8765633 1.8910341 1.9086858 1.9132552 :EIG00176: 1.9481037 1.9627568 1.9674063 1.9980862 2.0057663 :EIG00181: 2.0507353 2.0674676 2.0758530 2.1087705 2.1123707 :EIG00186: 2.1400670 2.1452125 2.1518383 2.1596495 2.2358757 :EIG00191: 2.2457638 2.2485821 2.2677210 2.2741102 2.2903180 :EIG00196: 2.3014081 2.3064037 2.3249647 2.3276337 2.4014064 :EIG00201: 2.4090479 2.4189374 2.4374200 2.4659379 2.4814918 :EIG00206: 2.4943333 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4102 0.0330 1.9981 1.9986 1.9984 0.5214 0.4249 0.5000 0.3748 0.5891 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9858 5.8434 -2.0891 0.0505 -0.5892 0.0050 -0.5811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3664 2.3597 0.6601 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12239 -1.23604 0.19156 -1.31395 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3785 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6209 4.9492 -0.4328 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4585 0.3628 0.4337 0.1554 0.4317 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92081 9.28260 1.90277 3.01805 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641882 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3374 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7080 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3935 3.8931 0.4085 0.0114 0.6075 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.41000 -0.22430 -0.76342 3.17342 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636544 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7249 0.0049 -1.2847 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8930 0.4117 0.0114 0.6098 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48269 -0.60770 -1.50718 1.02449 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.925600 :SUM : SUM OF EIGENVALUES = -85.010706454 :XSUM : SUM OF EIGENVALUES = -118.386959797 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1030072342 Phidc= 30.5031837888 Eimp-TrlogGimp= -2.88382215706 Tr(Sigma*G)/2-Phidc= -19.4001765546 = 16.8348537227 sum_i Sigma_oo(i)*n(i)/2= 17.44453735 *n/2= 17.5261650908 :EORB -5.70354720784 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077305159 Ry :2S 001: 2S -43.155292340 Ry :2PP001: 2P* -36.189964222 Ry :2P 001: 2P -35.668307201 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.436938280 0.315008804 0.302794507 0.000000000 :1S 002: 1S -2844.592323636 Ry :2S 002: 2S -451.577950781 Ry :2PP002: 2P* -425.792056638 Ry :2P 002: 2P -395.426781229 Ry :3S 002: 3S -95.583335914 Ry :3PP002: 3P* -84.717351051 Ry :3P 002: 3P -78.798872306 Ry :3DD002: 3D* -59.777051945 Ry :3D 002: 3D -58.510897434 Ry :4S 002: 4S -18.288139193 Ry :4PP002: 4P* -14.291204333 Ry :4P 002: 4P -13.033293485 Ry :4DD002: 4D* -6.484535104 Ry :4D 002: 4D -6.266363468 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.487927995 31.366503934 -16.599260958 0.000000000 :1S 003: 1S -36.456946227 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.258740848 -15.880323179 -28.415665574 -25.350522324 :1S 004: 1S -36.455201847 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846929 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217921 0.000000 9866.112881 9983.330803 :RTO002: 2 491.756212 0.000000 537553.464141 538045.220354 :RTO003: 3 14.968057 0.000000 304.062711 319.030768 :RTO004: 4 14.962464 0.000000 304.064500 319.026964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2408414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321185 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226743 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418820 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91989 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3250643 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5314647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226178 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417143 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6364685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002489 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001937 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000703 :DIS : CHARGE DISTANCE ( 0.0006013 for atom 1 spin 1) 0.0002369 :BIG check (qbig,qrms,qtot) 0.200D-03 0.217D-03 0.237D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51126 DISTAN 1.612E-02 % :CHARG: CLM CHARGE /ATOM 91.50192 DISTAN 8.422E-04 % Step History 1 1.1369E-01 1.0429E+00 7.9990E-03 1.0000E+00 2 1.1068E-01 1.0265E+00 7.3790E-03 1.0000E+00 3 1.0812E-01 6.2859E-01 2.5109E-02 1.0000E+00 4 1.3101E-01 1.0078E+00 2.3981E-02 1.0000E+00 5 1.4278E-01 1.0013E+00 2.1107E-02 1.0000E+00 6 1.4835E-01 1.0169E+00 8.3917E-03 1.0000E+00 7 1.5036E-01 2.6256E-01 3.3763E-01 1.0000E+00 8 1.8949E-01 2.6256E-01 6.8555E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 58 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.872943E+00 0.000000E+00 3.971501E-01 7.682256E+00 1.055017E+01 0.000000E+00 2 9.217412E-02 0.000000E+00 3.954786E-01 3.164412E-01 4.135571E-01 0.000000E+00 3 1.791377E-04 0.000000E+00 3.951451E-01 7.760219E-04 1.015096E-03 0.000000E+00 4 9.562044E-05 0.000000E+00 3.863037E-01 4.459588E-04 5.493561E-04 0.000000E+00 5 2.224415E-05 0.000000E+00 3.840868E-01 6.404974E-05 1.081859E-04 0.000000E+00 6 1.408507E-06 0.000000E+00 3.831755E-01 1.597953E-05 1.806391E-05 0.000000E+00 7 1.302051E-07 0.000000E+00 3.827954E-01 6.573379E-07 9.277168E-07 0.000000E+00 8 4.281693E-09 0.000000E+00 2.412800E-01 4.528862E-08 5.143583E-08 0.000000E+00 :INFO : / 0.246D+01 0.267D+01 :INFO : Ratio Explained 8.961E-07 Expected diagonalization 2.5000E-04 2.5000E-04 :INFO : Singular value 1.055E+01 Weight 1.000E+00 Projections -8.219E-03 -1.428E-03 :INFO : Singular value 4.134E-01 Weight 1.000E+00 Projections -4.786E-03 1.789E-03 :INFO : Singular value 1.021E-03 Weight 9.435E-01 Projections -2.520E-03 1.278E-02 :INFO : Singular value 5.495E-04 Weight 8.285E-01 Projections 1.824E-03 8.675E-03 :INFO : Singular value 1.083E-04 Weight 1.580E-01 Projections 3.503E-03 -3.447E-04 :INFO : Singular value 1.796E-05 Weight 5.132E-03 Projections 5.205E-03 1.818E-04 :INFO : Singular value 9.264E-07 Weight 1.373E-05 Projections 1.011E-02 8.576E-08 :INFO : Singular value 5.143E-08 Weight 4.233E-08 Projections -1.487E-03 -1.139E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 14.91 2.064E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 15.69 2.753E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.154D+00 0.200D+00 0.253D+01 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 3.76 RED 2.177 PRED 0.686 NEXT 0.059 COND 1.32E+00 :INFOA : Angle MSEC to MSR1 Full 1.67 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.295E-03 |PRATT|= 2.733E-03 ANGLE= 6.0 DEGREES :DIRQ : |MSR1|= 1.043E-03 |PRATT|= 3.083E-03 ANGLE= 21.2 DEGREES :DIR : |MSR1|= 1.663E-03 |PRATT|= 4.120E-03 ANGLE= 17.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.154 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3234760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226769 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417944 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365289 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77783965 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.855 -0.673 -5.816 0.000 partial forces :FOR003: 3.ATOM 22.998 -22.507 4.728 0.000 partial forces :FOR004: 4.ATOM 21.782 11.162 14.572 11.727 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.816 0.000 -0.673 partial forces :FCA003: 3.ATOM 4.728 0.000 -22.507 partial forces :FCA004: 4.ATOM 11.162 14.572 11.727 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.816393656 0.000000000 -0.672877288 partial forces :FGL003: 3.ATOM 4.728213568 0.000000000 -22.506946053 partial forces :FGL004: 4.ATOM 11.162376407 14.572191679 11.727152617 partial forces ------- LaVO3.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24370E+00 :EFG001: EFG = 1.99548 *10**21 V / m**2 V20 TOT/SRF= -1.13804 -0.02552 V22 TOT/SRF= 0.46247 0.00616 V22M TOT/SRF= -1.25550 -0.04710 V21 TOT/SRF= -0.42929 -0.00651 V21M TOT/SRF= -0.54929 -0.00486 1.11952 -1.25550 -0.42929 1.99548 0.00000 0.00000 -1.25550 0.19457 -0.54929 0.00000 -0.23298 0.00000 -0.42929 -0.54929 -1.31409 0.00000 0.00000 -1.76250 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3764 -0.6927 1.0000 0.5222 -0.0148 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76649 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28862E+00 :EFG002: EFG = -11.41543 *10**21 V / m**2 V20 TOT/SRF= 2.61600 0.00735 V22 TOT/SRF= -3.41686 -0.01248 V22M TOT/SRF= 9.29708 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92721 9.29708 0.00000 -11.41543 0.00000 0.00000 9.29708 1.90651 0.00000 0.00000 8.39473 0.00000 0.00000 0.00000 3.02070 0.00000 0.00000 3.02070 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47077 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71657E+00 :EFG003: EFG = 3.97069 *10**21 V / m**2 V20 TOT/SRF= 3.43872 0.62795 V22 TOT/SRF= -0.70780 0.09528 V22M TOT/SRF= -0.30532 -0.07246 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69315 -0.30532 0.00000 -2.75619 0.00000 0.00000 -0.30532 -1.27754 0.00000 0.00000 -1.21450 0.00000 0.00000 0.00000 3.97069 0.00000 0.00000 3.97069 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38827 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72292E+00 :EFG004: EFG = 3.81597 *10**21 V / m**2 V20 TOT/SRF= 1.06824 0.16539 V22 TOT/SRF= 1.30393 0.27933 V22M TOT/SRF= -0.53002 0.06380 V21 TOT/SRF= -2.83135 -0.53512 V21M TOT/SRF= -0.81808 0.01570 0.68718 -0.53002 -2.83135 3.81597 0.00000 0.00000 -0.53002 -1.92068 -0.81808 0.00000 -2.84973 0.00000 -2.83135 -0.81808 1.23349 0.00000 0.00000 -0.96625 MAIN DIRECTIONS OF THE EFG -0.8948 0.6973 -0.7951 -0.0599 1.0000 1.0000 1.0000 0.6839 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49358 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.768848092 -1.029456703 -5.676251157 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.904658320 -53.838477765 21.315904090 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.836974872 27.016333356 42.955407434 37.059899017 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457029E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457029E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188479E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188479E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233428E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233428E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192529E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192529E-03 :DEN : DENSITY INTEGRAL = -30184.32411540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92834 -0.92834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29043 -0.29043 :VZERO:v0,v0c,v0x -1.82724 -0.92834 -0.89891 v5,v5c,v5x -1.82724 -0.92834 -0.89891 :VZERY:v0,v0c,v0x -1.22136 -0.29043 -0.93093 v5,v5c,v5x -1.22136 -0.29043 -0.93093 :VZERX:v0,v0c,v0x -1.87934 -0.96782 -0.91152 v5,v5c,v5x -1.87934 -0.96782 -0.91152 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0729 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1641 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 199 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231268 -4.0229314 -4.0227551 -4.0225735 -2.1131253 :EIG00006: -2.1122081 -2.1121106 -2.1109367 -2.1010933 -2.1008556 :EIG00011: -2.1000087 -2.0997667 -2.0971652 -2.0966097 -2.0955667 :EIG00016: -2.0952644 -1.6363017 -1.6316629 -1.6275827 -1.6243058 :EIG00021: -0.7222787 -0.6817763 -0.6774309 -0.6646105 -0.6566841 :EIG00026: -0.6531838 -0.6303837 -0.6300871 -0.6256046 -0.6223575 :EIG00031: -0.6103140 -0.6080694 -0.4456141 -0.4409457 -0.4369594 :EIG00036: -0.4337207 -0.4213613 -0.4149801 -0.4122298 -0.4094115 :EIG00041: -0.4071693 -0.3813018 -0.3612293 -0.3586020 0.2400268 :EIG00046: 0.2598018 0.2707761 0.2765104 0.3162660 0.3192227 :EIG00051: 0.3225398 0.3490656 0.3503723 0.3521711 0.3617730 :EIG00056: 0.3690542 0.3768907 0.3776200 0.3837366 0.3847655 :EIG00061: 0.3890274 0.3955815 0.4069543 0.4268507 0.4323958 :EIG00066: 0.4506512 0.4594684 0.4722601 0.4788719 0.4810996 :EIG00071: 0.4989317 0.5095294 0.5148352 0.5163366 0.5196763 :EIG00076: 0.5271973 0.5413006 0.5505652 0.5530477 0.5584831 :EIG00081: 0.7169702 0.7285284 0.7307627 0.7433674 0.8042807 :EIG00086: 0.8046294 0.8207048 0.8293083 0.8366704 0.8401997 :EIG00091: 0.8504641 0.8515698 0.8998353 0.9049466 0.9068232 :EIG00096: 0.9137373 0.9151602 0.9202364 0.9218490 0.9253053 :EIG00101: 0.9291930 0.9310315 0.9320481 0.9331684 0.9342175 :EIG00106: 0.9374687 0.9387878 0.9388895 0.9394572 0.9406985 :EIG00111: 0.9432833 0.9445005 0.9455450 0.9482569 0.9487046 :EIG00116: 0.9500390 0.9514717 0.9528111 0.9548035 0.9554393 :EIG00121: 0.9561996 0.9591499 0.9597440 0.9622265 0.9711777 :EIG00126: 0.9938375 1.0070890 1.0138178 1.0160849 1.0207975 :EIG00131: 1.0487440 1.0757108 1.0830409 1.0982050 1.0992263 :EIG00136: 1.1002720 1.1064624 1.1134184 1.1191545 1.1340835 :EIG00141: 1.1368143 1.1606854 1.1945214 1.1992657 1.2132249 :EIG00146: 1.2257888 1.2284432 1.2356893 1.2441953 1.3783931 :EIG00151: 1.4539088 1.4625726 1.5238113 1.5532371 1.5911096 :EIG00156: 1.6538972 1.6833849 1.6873572 1.6936935 1.7096924 :EIG00161: 1.7201396 1.7326163 1.7493033 1.7607739 1.7721164 :EIG00166: 1.7730313 1.7887167 1.8137122 1.8147822 1.8313041 :EIG00171: 1.8376245 1.8765398 1.8910125 1.9086655 1.9132345 :EIG00176: 1.9480738 1.9627327 1.9673808 1.9980563 2.0057371 :EIG00181: 2.0507141 2.0674459 2.0758239 2.1087503 2.1123539 :EIG00186: 2.1400320 2.1451930 2.1518155 2.1596240 2.2358434 :EIG00191: 2.2457302 2.2485528 2.2676966 2.2740798 2.2902883 :EIG00196: 2.3013799 2.3063758 2.3249358 2.3276031 2.4013809 :EIG00201: 2.4090232 2.4189123 2.4373973 2.4659053 2.4814670 :EIG00206: 2.4943077 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531895 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4100 0.0330 1.9981 1.9986 1.9984 0.5214 0.4249 0.5000 0.3747 0.5890 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9858 5.8434 -2.0890 0.0505 -0.5892 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3477 0.1517 0.3664 2.3594 0.6601 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12103 -1.23377 0.19086 -1.31189 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4586 0.3628 0.4338 0.1554 0.4317 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92145 9.28278 1.90288 3.01857 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641788 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3933 3.8931 0.4086 0.0114 0.6075 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40933 -0.22436 -0.76241 3.17175 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636525 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8930 0.4116 0.0114 0.6098 0.0026 0.5972 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48221 -0.60776 -1.50640 1.02419 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.925052 :SUM : SUM OF EIGENVALUES = -85.011612720 :XSUM : SUM OF EIGENVALUES = -118.387849608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1030072342 Phidc= 30.5031837888 Eimp-TrlogGimp= -2.88382215706 Tr(Sigma*G)/2-Phidc= -19.4001765546 = 16.8348537227 sum_i Sigma_oo(i)*n(i)/2= 17.44453735 *n/2= 17.5261650908 :EORB -5.70354720784 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077290401 Ry :2S 001: 2S -43.155242809 Ry :2PP001: 2P* -36.189918555 Ry :2P 001: 2P -35.668261253 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.363188339 0.350789703 -0.094086947 0.000000000 :1S 002: 1S -2844.592359925 Ry :2S 002: 2S -451.577984718 Ry :2PP002: 2P* -425.792090285 Ry :2P 002: 2P -395.426814876 Ry :3S 002: 3S -95.583371184 Ry :3PP002: 3P* -84.717386228 Ry :3P 002: 3P -78.798907587 Ry :3DD002: 3D* -59.777086986 Ry :3D 002: 3D -58.510932510 Ry :4S 002: 4S -18.288181375 Ry :4PP002: 4P* -14.291246827 Ry :4P 002: 4P -13.033336478 Ry :4DD002: 4D* -6.484578578 Ry :4D 002: 4D -6.266407061 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.468290659 31.341062498 -16.605343832 0.000000000 :1S 003: 1S -36.456905152 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.232043552 -15.864705887 -28.396075137 -25.338812904 :1S 004: 1S -36.455195473 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846929 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217567 0.000000 9866.113380 9983.330947 :RTO002: 2 491.750642 0.000000 537553.463758 538045.214400 :RTO003: 3 14.967648 0.000000 304.062658 319.030307 :RTO004: 4 14.962421 0.000000 304.064476 319.026896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2413799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5318952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417881 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365251 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91905 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3234760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417944 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365289 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002744 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001019 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000200 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000181 :DIS : CHARGE DISTANCE ( 0.0002744 for atom 1 spin 1) 0.0000865 :BIG check (qbig,qrms,qtot) 0.915D-04 0.931D-04 0.865D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51092 DISTAN 4.883E-03 % :CHARG: CLM CHARGE /ATOM 91.50193 DISTAN 4.861E-04 % Step History 1 1.1068E-01 1.0265E+00 7.3790E-03 1.0000E+00 2 1.0812E-01 6.2859E-01 2.5109E-02 1.0000E+00 3 1.3101E-01 1.0078E+00 2.3981E-02 1.0000E+00 4 1.4278E-01 1.0013E+00 2.1107E-02 1.0000E+00 5 1.4835E-01 1.0169E+00 8.3917E-03 1.0000E+00 6 1.5036E-01 2.6256E-01 3.3763E-01 1.0000E+00 7 1.8949E-01 2.1774E+00 6.8555E-01 1.0000E+00 8 1.5399E-01 2.1774E+00 5.9307E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 59 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.556583E+00 0.000000E+00 3.577571E-01 7.250095E+00 9.745462E+00 0.000000E+00 2 7.470040E-02 0.000000E+00 3.585135E-01 6.625934E-01 7.922504E-01 0.000000E+00 3 3.941424E-02 0.000000E+00 3.197472E-01 8.630460E-02 1.319482E-01 0.000000E+00 4 1.372035E-04 0.000000E+00 3.171130E-01 8.008291E-04 9.252306E-04 0.000000E+00 5 3.981777E-05 0.000000E+00 3.160144E-01 1.249305E-04 1.972037E-04 0.000000E+00 6 1.265018E-05 0.000000E+00 3.168441E-01 7.979461E-05 1.022213E-04 0.000000E+00 7 1.299958E-07 0.000000E+00 1.878074E-02 1.600585E-06 2.327178E-06 0.000000E+00 8 1.494388E-08 0.000000E+00 6.661172E-01 8.358874E-08 9.320892E-08 0.000000E+00 :INFO : / 0.244D+01 0.284D+01 :INFO : Ratio Explained 4.559E-07 Expected diagonalization 1.3328E-07 2.5000E-04 :INFO : Singular value 9.807E+00 Weight 1.000E+00 Projections -6.537E-04 -6.073E-04 :INFO : Singular value 8.043E-01 Weight 1.000E+00 Projections -5.132E-04 1.261E-03 :INFO : Singular value 1.292E-01 Weight 1.000E+00 Projections -5.859E-04 2.560E-04 :INFO : Singular value 9.258E-04 Weight 9.320E-01 Projections -1.489E-04 1.135E-03 :INFO : Singular value 1.977E-04 Weight 3.849E-01 Projections 4.495E-04 -1.912E-03 :INFO : Singular value 1.020E-04 Weight 1.428E-01 Projections 2.201E-03 7.376E-04 :INFO : Singular value 2.323E-06 Weight 8.636E-05 Projections 1.168E-03 8.759E-06 :INFO : Singular value 9.320E-08 Weight 1.390E-07 Projections -2.187E-04 -2.216E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 9.95 1.570E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 6.30 4.782E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.168D+00 0.200D+00 0.157D+01 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 4.18 RED 0.463 PRED 0.059 NEXT 0.096 COND 1.23E+00 :INFOA : Angle MSEC to MSR1 Full 4.26 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.169E-04 |PRATT|= 9.214E-04 ANGLE= 8.1 DEGREES :DIRQ : |MSR1|= 2.085E-04 |PRATT|= 1.779E-03 ANGLE= 17.4 DEGREES :DIR : |MSR1|= 2.391E-04 |PRATT|= 2.003E-03 ANGLE= 15.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.168 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3233621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316157 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226834 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417963 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365320 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77814440 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.810 -0.679 -5.770 0.000 partial forces :FOR003: 3.ATOM 22.985 -22.497 4.711 0.000 partial forces :FOR004: 4.ATOM 21.765 11.152 14.559 11.721 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.770 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.711 0.000 -22.497 partial forces :FCA004: 4.ATOM 11.152 14.559 11.721 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.770338104 0.000000000 -0.678667000 partial forces :FGL003: 3.ATOM 4.710560258 0.000000000 -22.497415267 partial forces :FGL004: 4.ATOM 11.151627469 14.559332297 11.721086113 partial forces ------- LaVO3.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24370E+00 :EFG001: EFG = 1.99718 *10**21 V / m**2 V20 TOT/SRF= -1.13890 -0.02554 V22 TOT/SRF= 0.46278 0.00616 V22M TOT/SRF= -1.25667 -0.04712 V21 TOT/SRF= -0.42957 -0.00651 V21M TOT/SRF= -0.54959 -0.00486 1.12032 -1.25667 -0.42957 1.99718 0.00000 0.00000 -1.25667 0.19477 -0.54959 0.00000 -0.23340 0.00000 -0.42957 -0.54959 -1.31509 0.00000 0.00000 -1.76378 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76627 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28862E+00 :EFG002: EFG = -11.41545 *10**21 V / m**2 V20 TOT/SRF= 2.61603 0.00735 V22 TOT/SRF= -3.41689 -0.01248 V22M TOT/SRF= 9.29707 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92726 9.29707 0.00000 -11.41545 0.00000 0.00000 9.29707 1.90652 0.00000 0.00000 8.39472 0.00000 0.00000 0.00000 3.02073 0.00000 0.00000 3.02073 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47076 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71657E+00 :EFG003: EFG = 3.97061 *10**21 V / m**2 V20 TOT/SRF= 3.43865 0.62794 V22 TOT/SRF= -0.70780 0.09528 V22M TOT/SRF= -0.30531 -0.07246 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69311 -0.30531 0.00000 -2.75615 0.00000 0.00000 -0.30531 -1.27750 0.00000 0.00000 -1.21446 0.00000 0.00000 0.00000 3.97061 0.00000 0.00000 3.97061 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38827 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72291E+00 :EFG004: EFG = 3.81589 *10**21 V / m**2 V20 TOT/SRF= 1.06823 0.16539 V22 TOT/SRF= 1.30390 0.27933 V22M TOT/SRF= -0.53002 0.06380 V21 TOT/SRF= -2.83129 -0.53512 V21M TOT/SRF= -0.81808 0.01570 0.68716 -0.53002 -2.83129 3.81589 0.00000 0.00000 -0.53002 -1.92064 -0.81808 0.00000 -2.84968 0.00000 -2.83129 -0.81808 1.23349 0.00000 0.00000 -0.96621 MAIN DIRECTIONS OF THE EFG -0.8948 0.6973 -0.7951 -0.0599 1.0000 1.0000 1.0000 0.6839 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49359 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.709282401 -1.020258676 -5.617381754 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.895058828 -53.828184093 21.315825903 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.826342991 27.010091037 42.947779606 37.055263900 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457038E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457038E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188396E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188396E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233276E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233276E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192449E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192449E-03 :DEN : DENSITY INTEGRAL = -30184.32380130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92834 -0.92834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29042 -0.29042 :VZERO:v0,v0c,v0x -1.82724 -0.92834 -0.89890 v5,v5c,v5x -1.82724 -0.92834 -0.89890 :VZERY:v0,v0c,v0x -1.22135 -0.29042 -0.93093 v5,v5c,v5x -1.22135 -0.29042 -0.93093 :VZERX:v0,v0c,v0x -1.87934 -0.96781 -0.91152 v5,v5c,v5x -1.87934 -0.96781 -0.91152 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0729 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1641 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 200 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231207 -4.0229253 -4.0227490 -4.0225674 -2.1131259 :EIG00006: -2.1122087 -2.1121111 -2.1109372 -2.1010862 -2.1008484 :EIG00011: -2.1000013 -2.0997596 -2.0971548 -2.0965995 -2.0955561 :EIG00016: -2.0952538 -1.6363051 -1.6316664 -1.6275861 -1.6243093 :EIG00021: -0.7222806 -0.6817787 -0.6774335 -0.6646131 -0.6566873 :EIG00026: -0.6531867 -0.6303855 -0.6300890 -0.6256076 -0.6223593 :EIG00031: -0.6103169 -0.6080711 -0.4456172 -0.4409491 -0.4369628 :EIG00036: -0.4337242 -0.4213647 -0.4149835 -0.4122331 -0.4094149 :EIG00041: -0.4071726 -0.3813049 -0.3612324 -0.3586050 0.2400254 :EIG00046: 0.2598010 0.2707748 0.2765084 0.3162652 0.3192234 :EIG00051: 0.3225405 0.3490645 0.3503704 0.3521692 0.3617716 :EIG00056: 0.3690524 0.3768884 0.3776179 0.3837349 0.3847635 :EIG00061: 0.3890256 0.3955794 0.4069522 0.4268478 0.4323932 :EIG00066: 0.4506485 0.4594654 0.4722572 0.4788685 0.4810970 :EIG00071: 0.4989287 0.5095266 0.5148324 0.5163351 0.5196748 :EIG00076: 0.5271955 0.5412983 0.5505628 0.5530452 0.5584812 :EIG00081: 0.7169706 0.7285330 0.7307664 0.7433723 0.8042846 :EIG00086: 0.8046316 0.8207053 0.8293133 0.8366752 0.8402045 :EIG00091: 0.8504640 0.8515728 0.8998376 0.9049517 0.9068262 :EIG00096: 0.9137350 0.9151591 0.9202332 0.9218463 0.9253021 :EIG00101: 0.9291911 0.9310298 0.9320469 0.9331654 0.9342144 :EIG00106: 0.9374656 0.9387849 0.9388867 0.9394542 0.9406953 :EIG00111: 0.9432813 0.9444977 0.9455420 0.9482538 0.9487017 :EIG00116: 0.9500358 0.9514687 0.9528078 0.9548003 0.9554361 :EIG00121: 0.9561965 0.9591469 0.9597407 0.9622233 0.9711746 :EIG00126: 0.9938345 1.0070910 1.0138148 1.0160819 1.0207950 :EIG00131: 1.0487406 1.0757107 1.0830387 1.0982053 1.0992259 :EIG00136: 1.1002713 1.1064607 1.1134167 1.1191519 1.1340838 :EIG00141: 1.1368136 1.1606837 1.1945181 1.1992623 1.2132219 :EIG00146: 1.2257856 1.2284400 1.2356863 1.2441919 1.3783907 :EIG00151: 1.4539060 1.4625698 1.5238088 1.5532346 1.5911070 :EIG00156: 1.6538966 1.6833829 1.6873546 1.6936905 1.7096908 :EIG00161: 1.7201379 1.7326135 1.7493009 1.7607729 1.7721152 :EIG00166: 1.7730294 1.7887153 1.8137097 1.8147796 1.8313019 :EIG00171: 1.8376229 1.8765373 1.8910103 1.9086637 1.9132326 :EIG00176: 1.9480712 1.9627309 1.9673787 1.9980541 2.0057347 :EIG00181: 2.0507129 2.0674442 2.0758213 2.1087488 2.1123531 :EIG00186: 2.1400293 2.1451916 2.1518138 2.1596221 2.2358409 :EIG00191: 2.2457272 2.2485507 2.2676945 2.2740771 2.2902861 :EIG00196: 2.3013776 2.3063735 2.3249333 2.3276007 2.4013788 :EIG00201: 2.4090211 2.4189101 2.4373955 2.4659026 2.4814651 :EIG00206: 2.4943058 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4099 0.0330 1.9981 1.9986 1.9984 0.5214 0.4249 0.5000 0.3747 0.5890 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9858 5.8434 -2.0890 0.0505 -0.5892 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3477 0.1517 0.3664 2.3594 0.6601 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12065 -1.23327 0.19083 -1.31148 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724281 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4586 0.3628 0.4338 0.1554 0.4317 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92149 9.28273 1.90298 3.01851 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641808 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3933 3.8931 0.4085 0.0114 0.6075 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40928 -0.22437 -0.76234 3.17162 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636532 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8930 0.4116 0.0114 0.6098 0.0026 0.5972 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48214 -0.60776 -1.50631 1.02417 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.924983 :SUM : SUM OF EIGENVALUES = -85.011755459 :XSUM : SUM OF EIGENVALUES = -118.388045931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1030072342 Phidc= 30.5031837888 Eimp-TrlogGimp= -2.88382215706 Tr(Sigma*G)/2-Phidc= -19.4001765546 = 16.8348537227 sum_i Sigma_oo(i)*n(i)/2= 17.44453735 *n/2= 17.5261650908 :EORB -5.70354720784 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077288291 Ry :2S 001: 2S -43.155237402 Ry :2PP001: 2P* -36.189913522 Ry :2P 001: 2P -35.668256193 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.372383146 0.342960156 -0.145077699 0.000000000 :1S 002: 1S -2844.592360376 Ry :2S 002: 2S -451.577985294 Ry :2PP002: 2P* -425.792090718 Ry :2P 002: 2P -395.426815344 Ry :3S 002: 3S -95.583372544 Ry :3PP002: 3P* -84.717387544 Ry :3P 002: 3P -78.798908944 Ry :3DD002: 3D* -59.777088245 Ry :3D 002: 3D -58.510933785 Ry :4S 002: 4S -18.288184128 Ry :4PP002: 4P* -14.291249628 Ry :4P 002: 4P -13.033339362 Ry :4DD002: 4D* -6.484581547 Ry :4D 002: 4D -6.266410050 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.465690544 31.337302094 -16.606887223 0.000000000 :1S 003: 1S -36.456911019 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.228305121 -15.862409576 -28.393432392 -25.337128934 :1S 004: 1S -36.455197184 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846929 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217371 0.000000 9866.113429 9983.330800 :RTO002: 2 491.756203 0.000000 537553.463586 538045.219789 :RTO003: 3 14.967803 0.000000 304.062658 319.030461 :RTO004: 4 14.962479 0.000000 304.064474 319.026953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2413842 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5318640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227498 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418082 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91933 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3233621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316157 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226834 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417963 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365320 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002368 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000105 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0002368 for atom 1 spin 1) 0.0000704 :BIG check (qbig,qrms,qtot) 0.789D-04 0.791D-04 0.704D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51090 DISTAN 5.110E-03 % :CHARG: CLM CHARGE /ATOM 91.50193 DISTAN 4.189E-04 % Step History 1 1.0812E-01 6.2859E-01 2.5109E-02 1.0000E+00 2 1.3101E-01 1.0078E+00 2.3981E-02 1.0000E+00 3 1.4278E-01 1.0013E+00 2.1107E-02 1.0000E+00 4 1.4835E-01 1.0169E+00 8.3917E-03 1.0000E+00 5 1.5036E-01 2.6256E-01 3.3763E-01 1.0000E+00 6 1.8949E-01 2.1774E+00 6.8555E-01 1.0000E+00 7 1.5399E-01 4.6257E-01 5.9307E-02 1.0000E+00 8 1.6826E-01 4.6257E-01 9.5681E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 60 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.225760E+00 0.000000E+00 3.592470E-01 6.417497E+00 8.693638E+00 0.000000E+00 2 5.386016E-01 0.000000E+00 3.165321E-01 1.370442E+00 1.885934E+00 0.000000E+00 3 1.434230E-02 0.000000E+00 3.133276E-01 1.646139E-01 1.179315E-01 0.000000E+00 4 1.249118E-02 0.000000E+00 3.121498E-01 4.690195E-02 9.308081E-02 0.000000E+00 5 1.298519E-04 0.000000E+00 3.131976E-01 3.920841E-04 5.508241E-04 0.000000E+00 6 3.556561E-05 0.000000E+00 -5.610900E-02 1.053555E-04 1.755477E-04 0.000000E+00 7 1.001101E-05 0.000000E+00 7.263370E-01 4.842977E-05 5.918440E-05 0.000000E+00 8 9.222617E-09 0.000000E+00 5.066880E-01 7.038287E-08 8.023126E-08 0.000000E+00 :INFO : / 0.201D+01 0.288D+01 :INFO : Ratio Explained 5.875E-07 Expected diagonalization 1.5770E-07 2.5000E-04 :INFO : Singular value 8.952E+00 Weight 1.000E+00 Projections 5.234E-04 -6.757E-04 :INFO : Singular value 1.893E+00 Weight 1.000E+00 Projections -4.897E-03 5.606E-04 :INFO : Singular value 1.501E-01 Weight 1.000E+00 Projections 3.236E-04 8.624E-04 :INFO : Singular value 7.076E-02 Weight 1.000E+00 Projections 1.327E-03 1.254E-04 :INFO : Singular value 5.512E-04 Weight 8.294E-01 Projections 2.904E-03 5.849E-03 :INFO : Singular value 1.760E-04 Weight 3.314E-01 Projections 9.872E-04 6.229E-04 :INFO : Singular value 5.896E-05 Weight 5.269E-02 Projections -8.311E-04 3.565E-04 :INFO : Singular value 8.023E-08 Weight 1.030E-07 Projections -2.077E-04 -2.282E-09 :INFOA : Angle/Mag Pratt to MSEC Cauchy 15.83 3.358E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 12.41 7.905E-01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.185D+00 0.200D+00 0.314D+01 0.185D+00 :DIRM : MEMORY 8/8 RESCALE 4.59 RED 0.911 PRED 0.096 NEXT 0.048 COND 1.12E+00 :INFOA : Angle MSEC to MSR1 Full 1.92 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.259E-04 |PRATT|= 1.059E-03 ANGLE= 7.0 DEGREES :DIRQ : |MSR1|= 4.747E-04 |PRATT|= 1.533E-03 ANGLE= 17.3 DEGREES :DIR : |MSR1|= 6.377E-04 |PRATT|= 1.864E-03 ANGLE= 16.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.185 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3229107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418131 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77818884 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.802 -0.677 -5.762 0.000 partial forces :FOR003: 3.ATOM 22.979 -22.491 4.709 0.000 partial forces :FOR004: 4.ATOM 21.758 11.148 14.554 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.762 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.709 0.000 -22.491 partial forces :FCA004: 4.ATOM 11.148 14.554 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.762459453 0.000000000 -0.677298520 partial forces :FGL003: 3.ATOM 4.708938680 0.000000000 -22.490881999 partial forces :FGL004: 4.ATOM 11.147681461 14.554347214 11.718134966 partial forces ------- LaVO3.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24370E+00 :EFG001: EFG = 2.00078 *10**21 V / m**2 V20 TOT/SRF= -1.14073 -0.02557 V22 TOT/SRF= 0.46341 0.00618 V22M TOT/SRF= -1.25915 -0.04716 V21 TOT/SRF= -0.43019 -0.00652 V21M TOT/SRF= -0.55022 -0.00488 1.12202 -1.25915 -0.43019 2.00078 0.00000 0.00000 -1.25915 0.19519 -0.55022 0.00000 -0.23427 0.00000 -0.43019 -0.55022 -1.31720 0.00000 0.00000 -1.76651 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76582 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28861E+00 :EFG002: EFG = -11.41553 *10**21 V / m**2 V20 TOT/SRF= 2.61610 0.00735 V22 TOT/SRF= -3.41713 -0.01248 V22M TOT/SRF= 9.29703 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92753 9.29703 0.00000 -11.41553 0.00000 0.00000 9.29703 1.90673 0.00000 0.00000 8.39472 0.00000 0.00000 0.00000 3.02081 0.00000 0.00000 3.02081 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71656E+00 :EFG003: EFG = 3.97067 *10**21 V / m**2 V20 TOT/SRF= 3.43870 0.62794 V22 TOT/SRF= -0.70779 0.09528 V22M TOT/SRF= -0.30529 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69312 -0.30529 0.00000 -2.75616 0.00000 0.00000 -0.30529 -1.27755 0.00000 0.00000 -1.21452 0.00000 0.00000 0.00000 3.97067 0.00000 0.00000 3.97067 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38826 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72290E+00 :EFG004: EFG = 3.81592 *10**21 V / m**2 V20 TOT/SRF= 1.06828 0.16540 V22 TOT/SRF= 1.30391 0.27931 V22M TOT/SRF= -0.53000 0.06380 V21 TOT/SRF= -2.83129 -0.53511 V21M TOT/SRF= -0.81811 0.01569 0.68714 -0.53000 -2.83129 3.81592 0.00000 0.00000 -0.53000 -1.92068 -0.81811 0.00000 -0.96622 0.00000 -2.83129 -0.81811 1.23354 0.00000 0.00000 -2.84970 MAIN DIRECTIONS OF THE EFG -0.8948 -0.7952 0.6973 -0.0599 1.0000 1.0000 1.0000 -0.6515 0.6838 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49359 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.586963091 -1.014882932 -5.494012123 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.885339718 -53.819155486 21.312227876 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.815726479 27.002135931 42.940313178 37.051715917 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457071E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457071E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188159E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188159E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232714E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232714E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192081E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192081E-03 :DEN : DENSITY INTEGRAL = -30184.32433261 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92833 -0.92833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29041 -0.29041 :VZERO:v0,v0c,v0x -1.82723 -0.92833 -0.89890 v5,v5c,v5x -1.82723 -0.92833 -0.89890 :VZERY:v0,v0c,v0x -1.22134 -0.29041 -0.93093 v5,v5c,v5x -1.22134 -0.29041 -0.93093 :VZERX:v0,v0c,v0x -1.87932 -0.96780 -0.91152 v5,v5c,v5x -1.87932 -0.96780 -0.91152 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0728 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1641 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 197 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 200 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231093 -4.0229139 -4.0227376 -4.0225559 -2.1131295 :EIG00006: -2.1122123 -2.1121145 -2.1109408 -2.1010726 -2.1008349 :EIG00011: -2.0999871 -2.0997461 -2.0971342 -2.0965793 -2.0955352 :EIG00016: -2.0952328 -1.6363102 -1.6316714 -1.6275912 -1.6243143 :EIG00021: -0.7222866 -0.6817843 -0.6774392 -0.6646191 -0.6566930 :EIG00026: -0.6531924 -0.6303910 -0.6300945 -0.6256128 -0.6223646 :EIG00031: -0.6103220 -0.6080767 -0.4456235 -0.4409556 -0.4369690 :EIG00036: -0.4337305 -0.4213710 -0.4149893 -0.4122392 -0.4094206 :EIG00041: -0.4071787 -0.3813109 -0.3612381 -0.3586107 0.2400206 :EIG00046: 0.2597962 0.2707697 0.2765043 0.3162629 0.3192220 :EIG00051: 0.3225389 0.3490598 0.3503648 0.3521624 0.3617667 :EIG00056: 0.3690479 0.3768832 0.3776127 0.3837301 0.3847577 :EIG00061: 0.3890195 0.3955740 0.4069466 0.4268429 0.4323885 :EIG00066: 0.4506429 0.4594595 0.4722508 0.4788630 0.4810909 :EIG00071: 0.4989228 0.5095207 0.5148270 0.5163301 0.5196696 :EIG00076: 0.5271898 0.5412925 0.5505573 0.5530397 0.5584765 :EIG00081: 0.7169688 0.7285405 0.7307717 0.7433800 0.8042913 :EIG00086: 0.8046344 0.8207047 0.8293220 0.8366835 0.8402129 :EIG00091: 0.8504625 0.8515771 0.8998412 0.9049603 0.9068319 :EIG00096: 0.9137308 0.9151578 0.9202298 0.9218434 0.9252983 :EIG00101: 0.9291894 0.9310285 0.9320461 0.9331624 0.9342114 :EIG00106: 0.9374626 0.9387817 0.9388842 0.9394514 0.9406920 :EIG00111: 0.9432800 0.9444954 0.9455393 0.9482509 0.9486988 :EIG00116: 0.9500326 0.9514655 0.9528049 0.9547972 0.9554332 :EIG00121: 0.9561935 0.9591439 0.9597375 0.9622203 0.9711699 :EIG00126: 0.9938295 1.0070945 1.0138082 1.0160753 1.0207886 :EIG00131: 1.0487330 1.0757095 1.0830330 1.0982050 1.0992242 :EIG00136: 1.1002689 1.1064564 1.1134124 1.1191460 1.1340840 :EIG00141: 1.1368109 1.1606797 1.1945107 1.1992547 1.2132150 :EIG00146: 1.2257781 1.2284328 1.2356795 1.2441846 1.3783838 :EIG00151: 1.4538990 1.4625619 1.5238020 1.5532278 1.5910997 :EIG00156: 1.6538923 1.6833769 1.6873474 1.6936832 1.7096853 :EIG00161: 1.7201322 1.7326058 1.7492941 1.7607684 1.7721109 :EIG00166: 1.7730237 1.7887097 1.8137024 1.8147723 1.8312945 :EIG00171: 1.8376175 1.8765308 1.8910045 1.9086589 1.9132262 :EIG00176: 1.9480635 1.9627240 1.9673714 1.9980462 2.0057264 :EIG00181: 2.0507077 2.0674382 2.0758139 2.1087433 2.1123487 :EIG00186: 2.1400219 2.1451863 2.1518077 2.1596159 2.2358335 :EIG00191: 2.2457192 2.2485437 2.2676883 2.2740694 2.2902791 :EIG00196: 2.3013703 2.3063665 2.3249256 2.3275933 2.4013719 :EIG00201: 2.4090144 2.4189034 2.4373893 2.4658950 2.4814579 :EIG00206: 2.4942993 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4111 0.0330 1.9981 1.9986 1.9984 0.5217 0.4250 0.4999 0.3748 0.5897 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9858 5.8434 -2.0890 0.0505 -0.5892 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3477 0.1517 0.3668 2.3606 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12920 -1.24564 0.19298 -1.32218 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3785 0.1607 1.7512 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4585 0.3628 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92135 9.28300 1.90305 3.01830 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641821 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6853 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3932 3.8931 0.4085 0.0114 0.6075 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.41033 -0.22518 -0.76087 3.17120 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636561 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48195 -0.60851 -1.50600 1.02405 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930778 :SUM : SUM OF EIGENVALUES = -85.007478665 :XSUM : SUM OF EIGENVALUES = -118.386514447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1034583924 Phidc= 30.5153681292 Eimp-TrlogGimp= -2.90063936551 Tr(Sigma*G)/2-Phidc= -19.4119097369 = 16.8349800946 sum_i Sigma_oo(i)*n(i)/2= 17.4448668634 *n/2= 17.5332974414 :EORB -5.70699670012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077285060 Ry :2S 001: 2S -43.155225106 Ry :2PP001: 2P* -36.189902202 Ry :2P 001: 2P -35.668244802 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.424360713 0.338524210 -0.255897194 0.000000000 :1S 002: 1S -2844.592353772 Ry :2S 002: 2S -451.577979025 Ry :2PP002: 2P* -425.792084105 Ry :2P 002: 2P -395.426808814 Ry :3S 002: 3S -95.583368318 Ry :3PP002: 3P* -84.717383203 Ry :3P 002: 3P -78.798904721 Ry :3DD002: 3D* -59.777083749 Ry :3D 002: 3D -58.510929330 Ry :4S 002: 4S -18.288184155 Ry :4PP002: 4P* -14.291249833 Ry :4P 002: 4P -13.033339843 Ry :4DD002: 4D* -6.484582425 Ry :4D 002: 4D -6.266411007 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.462124979 31.332209184 -16.608882434 0.000000000 :1S 003: 1S -36.456911877 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.223221984 -15.858411372 -28.390042693 -25.335159272 :1S 004: 1S -36.455200124 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846928 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217302 0.000000 9866.113557 9983.330859 :RTO002: 2 491.747822 0.000000 537553.463001 538045.210823 :RTO003: 3 14.967958 0.000000 304.062650 319.030608 :RTO004: 4 14.962668 0.000000 304.064470 319.027138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2423211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5330613 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418205 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92501 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3229107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418131 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000461 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000093 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000172 :DIS : CHARGE DISTANCE ( 0.0013282 for atom 1 spin 1) 0.0002836 :BIG check (qbig,qrms,qtot) 0.443D-03 0.420D-03 0.284D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51081 DISTAN 2.289E-02 % :CHARG: CLM CHARGE /ATOM 91.50193 DISTAN 1.214E-03 % Step History 1 1.3101E-01 1.0078E+00 2.3981E-02 1.0000E+00 2 1.4278E-01 1.0013E+00 2.1107E-02 1.0000E+00 3 1.4835E-01 1.0169E+00 8.3917E-03 1.0000E+00 4 1.5036E-01 2.6256E-01 3.3763E-01 1.0000E+00 5 1.8949E-01 2.1774E+00 6.8555E-01 1.0000E+00 6 1.5399E-01 4.6257E-01 5.9307E-02 1.0000E+00 7 1.6826E-01 9.1051E-01 9.5681E-02 1.0000E+00 8 1.8464E-01 9.1051E-01 4.7806E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 61 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -2.297084E-01 2.120943E-01 1.770434E-01 7.707796E+00 7.008568E+00 0.000000E+00 2 -2.297084E-01 -2.120943E-01 1.754712E-01 1.976161E-01 4.110119E-01 0.000000E+00 3 1.091218E-02 0.000000E+00 1.748349E-01 9.274972E-02 1.308256E-01 0.000000E+00 4 6.511974E-04 0.000000E+00 1.770007E-01 1.235713E-03 1.181302E-03 0.000000E+00 5 6.248343E-05 0.000000E+00 -1.608630E-01 5.208733E-04 4.610334E-04 0.000000E+00 6 1.812715E-05 0.000000E+00 -7.448003E-01 4.611676E-05 1.441836E-04 0.000000E+00 7 3.191270E-06 0.000000E+00 -1.405102E-01 3.591190E-05 3.888980E-05 0.000000E+00 8 4.084802E-09 0.000000E+00 -1.059462E-01 3.388555E-08 3.546593E-08 0.000000E+00 :INFO : / 0.224D+01 0.336D+02 :INFO : Ratio Explained 8.548E-07 Expected diagonalization 2.3422E+00 4.7337E-03 :INFO : Singular value 7.649E+00 Weight 1.000E+00 Projections 8.782E-04 -2.373E-03 :INFO : Singular value 3.967E-01 Weight 9.999E-01 Projections 8.312E-04 -1.540E-03 :INFO : Singular value 1.259E-01 Weight 9.986E-01 Projections 8.309E-04 9.937E-04 :INFO : Singular value 1.251E-03 Weight 6.532E-02 Projections 8.277E-04 5.441E-05 :INFO : Singular value 4.908E-04 Weight 1.064E-02 Projections 2.307E-03 -2.976E-05 :INFO : Singular value 1.823E-04 Weight 1.481E-03 Projections -1.788E-04 1.110E-05 :INFO : Singular value 2.691E-05 Weight 3.232E-05 Projections 4.920E-04 -1.374E-07 :INFO : Singular value 3.546E-08 Weight 5.612E-11 Projections 7.479E-04 5.709E-13 :INFOA : Angle/Mag Pratt to MSEC Cauchy 36.61 1.831E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 2.28 1.578E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.82 :INFO : Bounds 0.143D+00 0.200D+00 0.748D+01 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 4.79 RED 3.518 PRED 0.048 NEXT 0.020 COND 9.56E-01 :INFOA : Angle MSEC to MSR1 Full 28.41 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.914E-04 |PRATT|= 4.944E-03 ANGLE= 24.4 DEGREES :DIRQ : |MSR1|= 2.815E-04 |PRATT|= 4.444E-03 ANGLE= 95.2 DEGREES :DIR : |MSR1|= 4.051E-04 |PRATT|= 6.648E-03 ANGLE= 63.6 DEGREES :MIX : MSR1 REGULARIZATION: 4.73E-03 GREED: 0.143 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3226979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5317014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418138 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77702096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.790 -0.676 -5.750 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.487 4.703 0.000 partial forces :FOR004: 4.ATOM 21.752 11.144 14.550 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.750 0.000 -0.676 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.144 14.550 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.749909317 0.000000000 -0.676358722 partial forces :FGL003: 3.ATOM 4.703345442 0.000000000 -22.486946302 partial forces :FGL004: 4.ATOM 11.143724559 14.550270485 11.716556645 partial forces ------- LaVO3.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24371E+00 :EFG001: EFG = 1.99939 *10**21 V / m**2 V20 TOT/SRF= -1.14002 -0.02556 V22 TOT/SRF= 0.46316 0.00617 V22M TOT/SRF= -1.25819 -0.04714 V21 TOT/SRF= -0.42995 -0.00652 V21M TOT/SRF= -0.54998 -0.00487 1.12135 -1.25819 -0.42995 1.99939 0.00000 0.00000 -1.25819 0.19503 -0.54998 0.00000 -0.23393 0.00000 -0.42995 -0.54998 -1.31638 0.00000 0.00000 -1.76546 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76600 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28860E+00 :EFG002: EFG = -11.41548 *10**21 V / m**2 V20 TOT/SRF= 2.61605 0.00735 V22 TOT/SRF= -3.41697 -0.01248 V22M TOT/SRF= 9.29707 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92735 9.29707 0.00000 -11.41548 0.00000 0.00000 9.29707 1.90659 0.00000 0.00000 8.39473 0.00000 0.00000 0.00000 3.02076 0.00000 0.00000 3.02076 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47076 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71655E+00 :EFG003: EFG = 3.96948 *10**21 V / m**2 V20 TOT/SRF= 3.43767 0.62790 V22 TOT/SRF= -0.70792 0.09528 V22M TOT/SRF= -0.30536 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69266 -0.30536 0.00000 -2.75571 0.00000 0.00000 -0.30536 -1.27681 0.00000 0.00000 -1.21376 0.00000 0.00000 0.00000 3.96948 0.00000 0.00000 3.96948 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38845 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72290E+00 :EFG004: EFG = 3.81475 *10**21 V / m**2 V20 TOT/SRF= 1.06800 0.16538 V22 TOT/SRF= 1.30347 0.27930 V22M TOT/SRF= -0.53009 0.06380 V21 TOT/SRF= -2.83041 -0.53508 V21M TOT/SRF= -0.81819 0.01569 0.68686 -0.53009 -2.83041 3.81475 0.00000 0.00000 -0.53009 -1.92008 -0.81819 0.00000 -2.84923 0.00000 -2.83041 -0.81819 1.23323 0.00000 0.00000 -0.96552 MAIN DIRECTIONS OF THE EFG -0.8947 0.6973 -0.7952 -0.0600 1.0000 1.0000 1.0000 0.6839 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49380 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.651391276 -1.019089751 -5.558748010 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.876127831 -53.807141247 21.317544971 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.803572422 26.998402649 42.930590887 37.045098589 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457064E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457064E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188197E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188197E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233199E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233199E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192459E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192459E-03 :DEN : DENSITY INTEGRAL = -30184.32480743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92832 -0.92832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29040 -0.29040 :VZERO:v0,v0c,v0x -1.82721 -0.92832 -0.89890 v5,v5c,v5x -1.82721 -0.92832 -0.89890 :VZERY:v0,v0c,v0x -1.22133 -0.29040 -0.93092 v5,v5c,v5x -1.22133 -0.29040 -0.93092 :VZERX:v0,v0c,v0x -1.87930 -0.96779 -0.91152 v5,v5c,v5x -1.87930 -0.96779 -0.91152 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0728 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1641 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 92 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 199 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0230720 -4.0228765 -4.0227002 -4.0225186 -2.1130887 :EIG00006: -2.1121714 -2.1120737 -2.1108999 -2.1010386 -2.1008008 :EIG00011: -2.0999532 -2.0997119 -2.0971030 -2.0965478 -2.0955040 :EIG00016: -2.0952016 -1.6363215 -1.6316828 -1.6276026 -1.6243257 :EIG00021: -0.7222902 -0.6817873 -0.6774424 -0.6646228 -0.6566965 :EIG00026: -0.6531960 -0.6303937 -0.6300970 -0.6256157 -0.6223670 :EIG00031: -0.6103242 -0.6080782 -0.4456332 -0.4409656 -0.4369795 :EIG00036: -0.4337410 -0.4213820 -0.4149996 -0.4122493 -0.4094310 :EIG00041: -0.4071882 -0.3813196 -0.3612468 -0.3586195 0.2400234 :EIG00046: 0.2598004 0.2707679 0.2765089 0.3162718 0.3192305 :EIG00051: 0.3225477 0.3490583 0.3503622 0.3521615 0.3617659 :EIG00056: 0.3690468 0.3768827 0.3776128 0.3837306 0.3847578 :EIG00061: 0.3890196 0.3955721 0.4069432 0.4268422 0.4323905 :EIG00066: 0.4506404 0.4594554 0.4722469 0.4788585 0.4810871 :EIG00071: 0.4989184 0.5095166 0.5148230 0.5163282 0.5196687 :EIG00076: 0.5271870 0.5412891 0.5505548 0.5530377 0.5584745 :EIG00081: 0.7169930 0.7285624 0.7307944 0.7434037 0.8043122 :EIG00086: 0.8046583 0.8207285 0.8293445 0.8367081 0.8402371 :EIG00091: 0.8504855 0.8516004 0.8998601 0.9049863 0.9068507 :EIG00096: 0.9137256 0.9151563 0.9202191 0.9218353 0.9252883 :EIG00101: 0.9291859 0.9310258 0.9320462 0.9331526 0.9342011 :EIG00106: 0.9374526 0.9387739 0.9388757 0.9394422 0.9406814 :EIG00111: 0.9432764 0.9444866 0.9455298 0.9482413 0.9486898 :EIG00116: 0.9500222 0.9514563 0.9527942 0.9547872 0.9554231 :EIG00121: 0.9561836 0.9591348 0.9597270 0.9622099 0.9711601 :EIG00126: 0.9938212 1.0071160 1.0138009 1.0160677 1.0207822 :EIG00131: 1.0487233 1.0757192 1.0830301 1.0982123 1.0992282 :EIG00136: 1.1002711 1.1064543 1.1134105 1.1191401 1.1340930 :EIG00141: 1.1368138 1.1606763 1.1945005 1.1992442 1.2132067 :EIG00146: 1.2257702 1.2284256 1.2356716 1.2441746 1.3783793 :EIG00151: 1.4538936 1.4625557 1.5237960 1.5532229 1.5910948 :EIG00156: 1.6538966 1.6833746 1.6873419 1.6936771 1.7096846 :EIG00161: 1.7201325 1.7326001 1.7492882 1.7607675 1.7721124 :EIG00166: 1.7730218 1.7887097 1.8136988 1.8147691 1.8312954 :EIG00171: 1.8376157 1.8765280 1.8910014 1.9086555 1.9132275 :EIG00176: 1.9480600 1.9627237 1.9673697 1.9980422 2.0057237 :EIG00181: 2.0507069 2.0674377 2.0758099 2.1087435 2.1123509 :EIG00186: 2.1400153 2.1451879 2.1518076 2.1596144 2.2358287 :EIG00191: 2.2457147 2.2485402 2.2676850 2.2740654 2.2902749 :EIG00196: 2.3013667 2.3063627 2.3249214 2.3275879 2.4013691 :EIG00201: 2.4090120 2.4189002 2.4373875 2.4658888 2.4814557 :EIG00206: 2.4942961 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4110 0.0330 1.9981 1.9986 1.9984 0.5217 0.4250 0.4999 0.3748 0.5896 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9857 5.8434 -2.0890 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3667 2.3605 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12947 -1.24601 0.19303 -1.32250 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724244 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4585 0.3628 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92130 9.28299 1.90301 3.01830 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641809 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3932 3.8931 0.4085 0.0114 0.6075 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40999 -0.22519 -0.76044 3.17043 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636543 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48177 -0.60854 -1.50562 1.02385 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930304 :SUM : SUM OF EIGENVALUES = -85.006967650 :XSUM : SUM OF EIGENVALUES = -118.385441842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1034583924 Phidc= 30.5153681292 Eimp-TrlogGimp= -2.90063936551 Tr(Sigma*G)/2-Phidc= -19.4119097369 = 16.8349800946 sum_i Sigma_oo(i)*n(i)/2= 17.4448668634 *n/2= 17.5332974414 :EORB -5.70699670012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077239217 Ry :2S 001: 2S -43.155178224 Ry :2PP001: 2P* -36.189855346 Ry :2P 001: 2P -35.668197950 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.393323664 0.341523803 -0.195102529 0.000000000 :1S 002: 1S -2844.592368299 Ry :2S 002: 2S -451.577993211 Ry :2PP002: 2P* -425.792098513 Ry :2P 002: 2P -395.426823164 Ry :3S 002: 3S -95.583381109 Ry :3PP002: 3P* -84.717396068 Ry :3P 002: 3P -78.798917516 Ry :3DD002: 3D* -59.777096723 Ry :3D 002: 3D -58.510942278 Ry :4S 002: 4S -18.288195093 Ry :4PP002: 4P* -14.291260739 Ry :4P 002: 4P -13.033350675 Ry :4DD002: 4D* -6.484593249 Ry :4D 002: 4D -6.266421818 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.454120955 31.321540218 -16.611917742 0.000000000 :1S 003: 1S -36.456912140 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.212151027 -15.854124347 -28.381056073 -25.329899124 :1S 004: 1S -36.455198205 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846928 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216947 0.000000 9866.113550 9983.330496 :RTO002: 2 491.750482 0.000000 537553.463244 538045.213726 :RTO003: 3 14.967714 0.000000 304.062650 319.030364 :RTO004: 4 14.962383 0.000000 304.064468 319.026850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2423602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5328928 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227133 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418090 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92436 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3226979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5317014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418138 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000195 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000278 :DIS : CHARGE DISTANCE ( 0.0011238 for atom 1 spin 1) 0.0002498 :BIG check (qbig,qrms,qtot) 0.375D-03 0.356D-03 0.250D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51075 DISTAN 1.925E-02 % :CHARG: CLM CHARGE /ATOM 91.50193 DISTAN 1.162E-03 % Step History 1 1.4278E-01 1.0013E+00 2.1107E-02 1.0000E+00 2 1.4835E-01 1.0169E+00 8.3917E-03 1.0000E+00 3 1.5036E-01 2.6256E-01 3.3763E-01 1.0000E+00 4 1.8949E-01 2.1774E+00 6.8555E-01 1.0000E+00 5 1.5399E-01 4.6257E-01 5.9307E-02 1.0000E+00 6 1.6826E-01 9.1051E-01 9.5681E-02 1.0000E+00 7 1.8464E-01 3.5185E+00 4.7806E-02 1.0000E+00 8 1.4308E-01 3.5185E+00 2.0065E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 62 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -1.085764E+00 0.000000E+00 1.704670E-01 7.188449E+00 5.799990E+00 0.000000E+00 2 2.728315E-01 0.000000E+00 1.698251E-01 5.411586E-01 6.979431E-01 1.085104E-01 3 1.544581E-02 0.000000E+00 1.722787E-01 2.642050E-01 6.979431E-01 -1.085104E-01 4 1.376556E-03 0.000000E+00 -1.784320E-01 4.948311E-03 6.631920E-03 0.000000E+00 5 7.245841E-05 5.720353E-05 -1.071245E+00 6.772564E-04 9.079219E-08 0.000000E+00 6 7.245841E-05 -5.720353E-05 -2.327301E-01 5.171618E-04 5.100596E-05 0.000000E+00 7 1.848439E-08 0.000000E+00 -1.805530E-01 7.793956E-08 8.751573E-04 0.000000E+00 8 1.698805E-05 0.000000E+00 3.544412E-01 4.423880E-05 6.172800E-04 0.000000E+00 :INFO : / 0.148D+01 0.662D+01 :INFO : Ratio Explained 2.977E-07 Expected diagonalization 3.2738E+00 2.5000E-04 :INFO : Singular value 7.299E+00 Weight 1.000E+00 Projections 7.118E-04 -2.213E-03 :INFO : Singular value 7.091E-01 Weight 1.000E+00 Projections 7.183E-04 -1.481E-03 :INFO : Singular value 5.641E-01 Weight 1.000E+00 Projections 1.162E-03 -1.147E-03 :INFO : Singular value 6.665E-03 Weight 9.986E-01 Projections 7.218E-04 8.081E-04 :INFO : Singular value 1.103E-03 Weight 9.511E-01 Projections -2.531E-04 2.991E-03 :INFO : Singular value 5.242E-04 Weight 8.147E-01 Projections -2.981E-04 1.728E-03 :INFO : Singular value 4.701E-05 Weight 3.415E-02 Projections 4.106E-03 -1.151E-04 :INFO : Singular value 9.079E-08 Weight 1.319E-07 Projections 1.048E-03 1.229E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 172.41 1.472E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 176.60 2.488E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.131D+00 0.200D+00 0.125D+02 0.131D+00 :DIRM : MEMORY 8/8 RESCALE 5.02 RED 0.892 PRED 0.020 NEXT 0.012 COND 9.12E-01 :INFOA : Angle MSEC to MSR1 Full 15.67 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.823E-04 |PRATT|= 4.356E-03 ANGLE= 150.8 DEGREES :DIRQ : |MSR1|= 2.790E-04 |PRATT|= 4.255E-03 ANGLE= 84.7 DEGREES :DIR : |MSR1|= 3.969E-04 |PRATT|= 6.089E-03 ANGLE= 113.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.131 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3228759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227133 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418180 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77737347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.794 -0.678 -5.754 0.000 partial forces :FOR003: 3.ATOM 22.973 -22.486 4.706 0.000 partial forces :FOR004: 4.ATOM 21.752 11.144 14.550 11.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.754 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.706 0.000 -22.486 partial forces :FCA004: 4.ATOM 11.144 14.550 11.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753850539 0.000000000 -0.677565948 partial forces :FGL003: 3.ATOM 4.705627229 0.000000000 -22.485601029 partial forces :FGL004: 4.ATOM 11.144278302 14.549534814 11.715199465 partial forces ------- LaVO3.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24370E+00 :EFG001: EFG = 2.00057 *10**21 V / m**2 V20 TOT/SRF= -1.14062 -0.02557 V22 TOT/SRF= 0.46337 0.00618 V22M TOT/SRF= -1.25900 -0.04716 V21 TOT/SRF= -0.43015 -0.00652 V21M TOT/SRF= -0.55018 -0.00488 1.12191 -1.25900 -0.43015 2.00057 0.00000 0.00000 -1.25900 0.19517 -0.55018 0.00000 -0.23422 0.00000 -0.43015 -0.55018 -1.31708 0.00000 0.00000 -1.76634 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76584 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28861E+00 :EFG002: EFG = -11.41555 *10**21 V / m**2 V20 TOT/SRF= 2.61612 0.00735 V22 TOT/SRF= -3.41718 -0.01249 V22M TOT/SRF= 9.29702 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92760 9.29702 0.00000 -11.41555 0.00000 0.00000 9.29702 1.90677 0.00000 0.00000 8.39472 0.00000 0.00000 0.00000 3.02083 0.00000 0.00000 3.02083 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71656E+00 :EFG003: EFG = 3.97083 *10**21 V / m**2 V20 TOT/SRF= 3.43884 0.62794 V22 TOT/SRF= -0.70772 0.09528 V22M TOT/SRF= -0.30524 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69314 -0.30524 0.00000 -2.75616 0.00000 0.00000 -0.30524 -1.27769 0.00000 0.00000 -1.21467 0.00000 0.00000 0.00000 3.97083 0.00000 0.00000 3.97083 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38820 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72290E+00 :EFG004: EFG = 3.81607 *10**21 V / m**2 V20 TOT/SRF= 1.06832 0.16540 V22 TOT/SRF= 1.30397 0.27931 V22M TOT/SRF= -0.52997 0.06380 V21 TOT/SRF= -2.83139 -0.53511 V21M TOT/SRF= -0.81807 0.01569 0.68718 -0.52997 -2.83139 3.81607 0.00000 0.00000 -0.52997 -1.92077 -0.81807 0.00000 -2.84972 0.00000 -2.83139 -0.81807 1.23359 0.00000 0.00000 -0.96634 MAIN DIRECTIONS OF THE EFG -0.8948 0.6973 -0.7952 -0.0599 1.0000 1.0000 1.0000 0.6838 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49354 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.564366286 -1.015437616 -5.470928497 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.886621486 -53.821039365 21.310951849 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.817189288 27.002430750 42.941360599 37.052767150 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457071E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457071E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188140E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188140E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232596E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232596E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191968E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191968E-03 :DEN : DENSITY INTEGRAL = -30184.32352905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92833 -0.92833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29041 -0.29041 :VZERO:v0,v0c,v0x -1.82723 -0.92833 -0.89890 v5,v5c,v5x -1.82723 -0.92833 -0.89890 :VZERY:v0,v0c,v0x -1.22134 -0.29041 -0.93093 v5,v5c,v5x -1.22134 -0.29041 -0.93093 :VZERX:v0,v0c,v0x -1.87932 -0.96780 -0.91152 v5,v5c,v5x -1.87932 -0.96780 -0.91152 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0728 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1641 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 188 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 200 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231119 -4.0229165 -4.0227402 -4.0225585 -2.1131313 :EIG00006: -2.1122141 -2.1121163 -2.1109426 -2.1010753 -2.1008376 :EIG00011: -2.0999898 -2.0997488 -2.0971372 -2.0965823 -2.0955383 :EIG00016: -2.0952359 -1.6363125 -1.6316737 -1.6275935 -1.6243166 :EIG00021: -0.7222859 -0.6817831 -0.6774380 -0.6646182 -0.6566916 :EIG00026: -0.6531911 -0.6303899 -0.6300932 -0.6256112 -0.6223633 :EIG00031: -0.6103202 -0.6080752 -0.4456251 -0.4409572 -0.4369707 :EIG00036: -0.4337322 -0.4213729 -0.4149908 -0.4122408 -0.4094222 :EIG00041: -0.4071801 -0.3813120 -0.3612392 -0.3586119 0.2400213 :EIG00046: 0.2597967 0.2707701 0.2765051 0.3162634 0.3192222 :EIG00051: 0.3225391 0.3490606 0.3503656 0.3521632 0.3617672 :EIG00056: 0.3690485 0.3768839 0.3776137 0.3837309 0.3847586 :EIG00061: 0.3890201 0.3955749 0.4069476 0.4268441 0.4323899 :EIG00066: 0.4506442 0.4594609 0.4722523 0.4788646 0.4810923 :EIG00071: 0.4989243 0.5095222 0.5148286 0.5163314 0.5196709 :EIG00076: 0.5271910 0.5412940 0.5505589 0.5530414 0.5584781 :EIG00081: 0.7169673 0.7285385 0.7307698 0.7433779 0.8042896 :EIG00086: 0.8046328 0.8207035 0.8293202 0.8366816 0.8402110 :EIG00091: 0.8504611 0.8515754 0.8998394 0.9049583 0.9068299 :EIG00096: 0.9137291 0.9151557 0.9202270 0.9218407 0.9252958 :EIG00101: 0.9291869 0.9310261 0.9320437 0.9331597 0.9342085 :EIG00106: 0.9374598 0.9387791 0.9388814 0.9394486 0.9406893 :EIG00111: 0.9432774 0.9444925 0.9455365 0.9482480 0.9486960 :EIG00116: 0.9500299 0.9514627 0.9528020 0.9547944 0.9554304 :EIG00121: 0.9561906 0.9591413 0.9597348 0.9622176 0.9711679 :EIG00126: 0.9938279 1.0070932 1.0138073 1.0160740 1.0207876 :EIG00131: 1.0487320 1.0757081 1.0830324 1.0982039 1.0992232 :EIG00136: 1.1002680 1.1064556 1.1134114 1.1191453 1.1340830 :EIG00141: 1.1368097 1.1606786 1.1945094 1.1992533 1.2132143 :EIG00146: 1.2257773 1.2284318 1.2356786 1.2441834 1.3783837 :EIG00151: 1.4538988 1.4625613 1.5238017 1.5532276 1.5910993 :EIG00156: 1.6538917 1.6833765 1.6873472 1.6936831 1.7096851 :EIG00161: 1.7201320 1.7326054 1.7492936 1.7607681 1.7721112 :EIG00166: 1.7730235 1.7887092 1.8137019 1.8147721 1.8312939 :EIG00171: 1.8376169 1.8765305 1.8910042 1.9086584 1.9132256 :EIG00176: 1.9480629 1.9627234 1.9673709 1.9980457 2.0057259 :EIG00181: 2.0507069 2.0674375 2.0758134 2.1087425 2.1123477 :EIG00186: 2.1400209 2.1451854 2.1518069 2.1596150 2.2358326 :EIG00191: 2.2457184 2.2485428 2.2676878 2.2740688 2.2902784 :EIG00196: 2.3013698 2.3063659 2.3249252 2.3275927 2.4013714 :EIG00201: 2.4090139 2.4189031 2.4373888 2.4658944 2.4814576 :EIG00206: 2.4942988 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4112 0.0330 1.9981 1.9986 1.9984 0.5217 0.4250 0.4999 0.3748 0.5897 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9858 5.8434 -2.0890 0.0505 -0.5892 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3477 0.1517 0.3668 2.3606 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12926 -1.24572 0.19298 -1.32224 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4585 0.3628 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92134 9.28300 1.90303 3.01830 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641802 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3932 3.8931 0.4085 0.0114 0.6075 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.41034 -0.22518 -0.76086 3.17120 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636547 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48196 -0.60851 -1.50600 1.02405 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930812 :SUM : SUM OF EIGENVALUES = -85.007496026 :XSUM : SUM OF EIGENVALUES = -118.386501898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1034583924 Phidc= 30.5153681292 Eimp-TrlogGimp= -2.90063936551 Tr(Sigma*G)/2-Phidc= -19.4119097369 = 16.8349800946 sum_i Sigma_oo(i)*n(i)/2= 17.4448668634 *n/2= 17.5332974414 :EORB -5.70699670012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077289792 Ry :2S 001: 2S -43.155228684 Ry :2PP001: 2P* -36.189905915 Ry :2P 001: 2P -35.668248505 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.438643488 0.339262578 -0.278044983 0.000000000 :1S 002: 1S -2844.592358692 Ry :2S 002: 2S -451.577983345 Ry :2PP002: 2P* -425.792088509 Ry :2P 002: 2P -395.426813184 Ry :3S 002: 3S -95.583372102 Ry :3PP002: 3P* -84.717387013 Ry :3P 002: 3P -78.798908506 Ry :3DD002: 3D* -59.777087591 Ry :3D 002: 3D -58.510933163 Ry :4S 002: 4S -18.288187682 Ry :4PP002: 4P* -14.291253355 Ry :4P 002: 4P -13.033343359 Ry :4DD002: 4D* -6.484585889 Ry :4D 002: 4D -6.266414465 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.462515017 31.332979061 -16.608262838 0.000000000 :1S 003: 1S -36.456906684 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.223907375 -15.858581215 -28.390633523 -25.335506098 :1S 004: 1S -36.455196319 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846928 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217222 0.000000 9866.113576 9983.330798 :RTO002: 2 491.751917 0.000000 537553.463143 538045.215060 :RTO003: 3 14.967849 0.000000 304.062646 319.030495 :RTO004: 4 14.962590 0.000000 304.064467 319.027058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2423656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5330775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418024 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92513 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3228759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227133 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418180 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000186 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000248 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000155 :DIS : CHARGE DISTANCE ( 0.0013419 for atom 1 spin 1) 0.0002832 :BIG check (qbig,qrms,qtot) 0.447D-03 0.425D-03 0.283D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51080 DISTAN 2.318E-02 % :CHARG: CLM CHARGE /ATOM 91.50193 DISTAN 1.227E-03 % Step History 1 1.4835E-01 1.0169E+00 8.3917E-03 1.0000E+00 2 1.5036E-01 2.6256E-01 3.3763E-01 1.0000E+00 3 1.8949E-01 2.1774E+00 6.8555E-01 1.0000E+00 4 1.5399E-01 4.6257E-01 5.9307E-02 1.0000E+00 5 1.6826E-01 9.1051E-01 9.5681E-02 1.0000E+00 6 1.8464E-01 3.5185E+00 4.7806E-02 1.0000E+00 7 1.4308E-01 8.9227E-01 2.0065E-02 1.0000E+00 8 1.3110E-01 8.9227E-01 1.2045E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 63 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -5.700240E-01 0.000000E+00 1.784335E-01 6.869483E+00 6.038097E+00 0.000000E+00 2 6.758427E-02 1.687269E-02 1.806347E-01 6.443248E-01 7.977112E-01 0.000000E+00 3 6.758427E-02 -1.687269E-02 -1.647682E-01 3.803311E-01 5.208669E-01 0.000000E+00 4 1.350540E-02 0.000000E+00 -7.601433E-01 1.030087E-01 2.190109E-01 0.000000E+00 5 1.550163E-03 0.000000E+00 -1.403262E-01 2.312417E-03 4.013405E-03 0.000000E+00 6 6.475448E-05 0.000000E+00 -1.063801E-01 8.392741E-06 1.142583E-05 0.000000E+00 7 2.393216E-05 0.000000E+00 8.377717E-02 3.351524E-04 3.554533E-04 0.000000E+00 8 6.435605E-06 0.000000E+00 3.090677E-01 1.960857E-04 2.287100E-04 0.000000E+00 :INFO : / 0.215D+01 0.121D+02 :INFO : Ratio Explained 4.170E-07 Expected diagonalization 4.4711E+00 2.5000E-04 :INFO : Singular value 6.634E+00 Weight 1.000E+00 Projections 3.099E-03 -2.598E-03 :INFO : Singular value 8.038E-01 Weight 1.000E+00 Projections 2.278E-03 -4.392E-04 :INFO : Singular value 5.648E-01 Weight 1.000E+00 Projections 1.124E-03 -2.287E-03 :INFO : Singular value 1.843E-01 Weight 1.000E+00 Projections 3.057E-05 2.288E-04 :INFO : Singular value 4.160E-03 Weight 9.964E-01 Projections -8.102E-04 -1.897E-03 :INFO : Singular value 3.577E-04 Weight 6.719E-01 Projections 2.044E-03 2.379E-03 :INFO : Singular value 2.212E-04 Weight 4.392E-01 Projections 4.207E-05 -3.498E-04 :INFO : Singular value 1.121E-05 Weight 2.007E-03 Projections -8.461E-04 -1.349E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 20.90 9.040E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 174.64 1.763E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.95 :INFO : Bounds 0.118D+00 0.200D+00 0.173D+02 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 5.18 RED 1.136 PRED 0.012 NEXT 0.009 COND 8.28E-01 :INFOA : Angle MSEC to MSR1 Full 32.60 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.691E-04 |PRATT|= 5.412E-03 ANGLE= 12.0 DEGREES :DIRQ : |MSR1|= 2.331E-04 |PRATT|= 4.490E-03 ANGLE= 66.1 DEGREES :DIR : |MSR1|= 5.238E-04 |PRATT|= 7.032E-03 ANGLE= 37.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.118 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3224741 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5317116 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227275 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418250 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77699268 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.789 -0.676 -5.749 0.000 partial forces :FOR003: 3.ATOM 22.975 -22.488 4.703 0.000 partial forces :FOR004: 4.ATOM 21.753 11.144 14.551 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.749 0.000 -0.676 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.488 partial forces :FCA004: 4.ATOM 11.144 14.551 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.748973480 0.000000000 -0.676175038 partial forces :FGL003: 3.ATOM 4.702689011 0.000000000 -22.488060304 partial forces :FGL004: 4.ATOM 11.143849535 14.550727076 11.717261052 partial forces ------- LaVO3.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24371E+00 :EFG001: EFG = 2.00027 *10**21 V / m**2 V20 TOT/SRF= -1.14047 -0.02557 V22 TOT/SRF= 0.46332 0.00618 V22M TOT/SRF= -1.25880 -0.04716 V21 TOT/SRF= -0.43011 -0.00652 V21M TOT/SRF= -0.55013 -0.00487 1.12177 -1.25880 -0.43011 2.00027 0.00000 0.00000 -1.25880 0.19513 -0.55013 0.00000 -0.23415 0.00000 -0.43011 -0.55013 -1.31690 0.00000 0.00000 -1.76612 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76588 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28860E+00 :EFG002: EFG = -11.41555 *10**21 V / m**2 V20 TOT/SRF= 2.61612 0.00735 V22 TOT/SRF= -3.41718 -0.01249 V22M TOT/SRF= 9.29702 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92760 9.29702 0.00000 -11.41555 0.00000 0.00000 9.29702 1.90677 0.00000 0.00000 8.39472 0.00000 0.00000 0.00000 3.02083 0.00000 0.00000 3.02083 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71655E+00 :EFG003: EFG = 3.96988 *10**21 V / m**2 V20 TOT/SRF= 3.43802 0.62791 V22 TOT/SRF= -0.70781 0.09527 V22M TOT/SRF= -0.30528 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69275 -0.30528 0.00000 -2.75577 0.00000 0.00000 -0.30528 -1.27713 0.00000 0.00000 -1.21411 0.00000 0.00000 0.00000 3.96988 0.00000 0.00000 3.96988 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38834 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72290E+00 :EFG004: EFG = 3.81512 *10**21 V / m**2 V20 TOT/SRF= 1.06812 0.16539 V22 TOT/SRF= 1.30362 0.27930 V22M TOT/SRF= -0.53002 0.06380 V21 TOT/SRF= -2.83067 -0.53508 V21M TOT/SRF= -0.81814 0.01569 0.68695 -0.53002 -2.83067 3.81512 0.00000 0.00000 -0.53002 -1.92030 -0.81814 0.00000 -2.84934 0.00000 -2.83067 -0.81814 1.23335 0.00000 0.00000 -0.96579 MAIN DIRECTIONS OF THE EFG -0.8947 0.6973 -0.7952 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49371 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.581750001 -1.012974854 -5.489063219 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.878600398 -53.811314222 21.313724350 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.807186059 26.998162063 42.933412306 37.048130502 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457077E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457077E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188076E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188076E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232773E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232773E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192116E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192116E-03 :DEN : DENSITY INTEGRAL = -30184.32478390 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92831 -0.92831 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29040 -0.29040 :VZERO:v0,v0c,v0x -1.82721 -0.92831 -0.89889 v5,v5c,v5x -1.82721 -0.92831 -0.89889 :VZERY:v0,v0c,v0x -1.22132 -0.29040 -0.93092 v5,v5c,v5x -1.22132 -0.29040 -0.93092 :VZERX:v0,v0c,v0x -1.87930 -0.96778 -0.91152 v5,v5c,v5x -1.87930 -0.96778 -0.91152 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0728 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1641 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 188 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 199 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0230710 -4.0228756 -4.0226993 -4.0225177 -2.1130920 :EIG00006: -2.1121747 -2.1120770 -2.1109032 -2.1010372 -2.1007995 :EIG00011: -2.0999517 -2.0997106 -2.0970997 -2.0965447 -2.0955006 :EIG00016: -2.0951982 -1.6363235 -1.6316848 -1.6276046 -1.6243277 :EIG00021: -0.7222919 -0.6817886 -0.6774437 -0.6646243 -0.6566977 :EIG00026: -0.6531972 -0.6303949 -0.6300982 -0.6256166 -0.6223681 :EIG00031: -0.6103251 -0.6080793 -0.4456356 -0.4409681 -0.4369819 :EIG00036: -0.4337434 -0.4213844 -0.4150017 -0.4122516 -0.4094330 :EIG00041: -0.4071905 -0.3813217 -0.3612488 -0.3586215 0.2400212 :EIG00046: 0.2597981 0.2707662 0.2765069 0.3162701 0.3192291 :EIG00051: 0.3225462 0.3490568 0.3503605 0.3521593 0.3617643 :EIG00056: 0.3690454 0.3768811 0.3776112 0.3837290 0.3847559 :EIG00061: 0.3890177 0.3955706 0.4069419 0.4268410 0.4323888 :EIG00066: 0.4506392 0.4594543 0.4722457 0.4788576 0.4810858 :EIG00071: 0.4989173 0.5095155 0.5148221 0.5163272 0.5196674 :EIG00076: 0.5271858 0.5412881 0.5505538 0.5530367 0.5584737 :EIG00081: 0.7169903 0.7285622 0.7307937 0.7434035 0.8043122 :EIG00086: 0.8046572 0.8207266 0.8293450 0.8367084 0.8402374 :EIG00091: 0.8504834 0.8515998 0.8998594 0.9049867 0.9068505 :EIG00096: 0.9137236 0.9151549 0.9202174 0.9218336 0.9252865 :EIG00101: 0.9291845 0.9310245 0.9320449 0.9331511 0.9341995 :EIG00106: 0.9374511 0.9387722 0.9388742 0.9394407 0.9406799 :EIG00111: 0.9432751 0.9444852 0.9455283 0.9482397 0.9486882 :EIG00116: 0.9500206 0.9514546 0.9527928 0.9547856 0.9554217 :EIG00121: 0.9561820 0.9591333 0.9597254 0.9622084 0.9711582 :EIG00126: 0.9938192 1.0071154 1.0137984 1.0160650 1.0207796 :EIG00131: 1.0487206 1.0757176 1.0830277 1.0982111 1.0992269 :EIG00136: 1.1002696 1.1064524 1.1134084 1.1191380 1.1340920 :EIG00141: 1.1368119 1.1606744 1.1944977 1.1992413 1.2132044 :EIG00146: 1.2257676 1.2284230 1.2356692 1.2441720 1.3783768 :EIG00151: 1.4538910 1.4625525 1.5237936 1.5532204 1.5910920 :EIG00156: 1.6538938 1.6833719 1.6873393 1.6936747 1.7096819 :EIG00161: 1.7201300 1.7325971 1.7492856 1.7607651 1.7721104 :EIG00166: 1.7730195 1.7887068 1.8136956 1.8147662 1.8312919 :EIG00171: 1.8376130 1.8765254 1.8909991 1.9086534 1.9132244 :EIG00176: 1.9480567 1.9627204 1.9673664 1.9980388 2.0057200 :EIG00181: 2.0507041 2.0674347 2.0758068 2.1087406 2.1123481 :EIG00186: 2.1400122 2.1451851 2.1518046 2.1596113 2.2358255 :EIG00191: 2.2457115 2.2485368 2.2676822 2.2740622 2.2902719 :EIG00196: 2.3013636 2.3063596 2.3249182 2.3275849 2.4013660 :EIG00201: 2.4090090 2.4188974 2.4373847 2.4658859 2.4814524 :EIG00206: 2.4942933 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532892 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4110 0.0330 1.9981 1.9986 1.9984 0.5217 0.4250 0.4999 0.3748 0.5896 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9857 5.8434 -2.0890 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3667 2.3605 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12929 -1.24575 0.19298 -1.32227 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724286 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4585 0.3628 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92136 9.28301 1.90305 3.01832 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641803 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3932 3.8931 0.4085 0.0114 0.6075 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40996 -0.22520 -0.76038 3.17034 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636540 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48174 -0.60855 -1.50558 1.02384 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930315 :SUM : SUM OF EIGENVALUES = -85.007147373 :XSUM : SUM OF EIGENVALUES = -118.385743563 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1034583924 Phidc= 30.5153681292 Eimp-TrlogGimp= -2.90063936551 Tr(Sigma*G)/2-Phidc= -19.4119097369 = 16.8349800946 sum_i Sigma_oo(i)*n(i)/2= 17.4448668634 *n/2= 17.5332974414 :EORB -5.70699670012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077241508 Ry :2S 001: 2S -43.155175948 Ry :2PP001: 2P* -36.189853538 Ry :2P 001: 2P -35.668196109 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.426598310 0.336919544 -0.261670286 0.000000000 :1S 002: 1S -2844.592367152 Ry :2S 002: 2S -451.577991629 Ry :2PP002: 2P* -425.792096863 Ry :2P 002: 2P -395.426821518 Ry :3S 002: 3S -95.583379956 Ry :3PP002: 3P* -84.717394887 Ry :3P 002: 3P -78.798916367 Ry :3DD002: 3D* -59.777095497 Ry :3D 002: 3D -58.510941063 Ry :4S 002: 4S -18.288195675 Ry :4PP002: 4P* -14.291261400 Ry :4P 002: 4P -13.033351457 Ry :4DD002: 4D* -6.484594171 Ry :4D 002: 4D -6.266422772 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.454753630 31.322735839 -16.611013651 0.000000000 :1S 003: 1S -36.456909305 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.213442533 -15.853723992 -28.382374790 -25.330773423 :1S 004: 1S -36.455196597 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846928 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216930 0.000000 9866.113612 9983.330542 :RTO002: 2 491.753636 0.000000 537553.463101 538045.216736 :RTO003: 3 14.967706 0.000000 304.062647 319.030353 :RTO004: 4 14.962397 0.000000 304.064466 319.026863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2424332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5328919 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227550 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418030 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92456 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3224741 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5317116 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227275 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418250 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000347 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000347 :DIS : CHARGE DISTANCE ( 0.0011083 for atom 1 spin 1) 0.0002469 :BIG check (qbig,qrms,qtot) 0.369D-03 0.351D-03 0.247D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51071 DISTAN 1.899E-02 % :CHARG: CLM CHARGE /ATOM 91.50193 DISTAN 1.130E-03 % Step History 1 1.5036E-01 2.6256E-01 3.3763E-01 1.0000E+00 2 1.8949E-01 2.1774E+00 6.8555E-01 1.0000E+00 3 1.5399E-01 4.6257E-01 5.9307E-02 1.0000E+00 4 1.6826E-01 9.1051E-01 9.5681E-02 1.0000E+00 5 1.8464E-01 3.5185E+00 4.7806E-02 1.0000E+00 6 1.4308E-01 8.9227E-01 2.0065E-02 1.0000E+00 7 1.3110E-01 1.1362E+00 1.2045E-02 1.0000E+00 8 1.1771E-01 1.1362E+00 8.6879E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 64 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -6.140160E-01 0.000000E+00 1.644419E-01 6.404393E+00 5.505215E+00 0.000000E+00 2 4.049331E-01 3.669790E-01 -2.222190E-01 9.767095E-01 1.742107E+00 0.000000E+00 3 4.049331E-01 -3.669790E-01 -1.131997E+00 5.178728E-01 7.949935E-01 0.000000E+00 4 3.637663E-03 0.000000E+00 -2.899584E-01 9.597512E-02 1.509911E-01 0.000000E+00 5 1.481477E-04 1.446601E-04 -2.383417E-01 4.140776E-03 5.496887E-03 0.000000E+00 6 1.481477E-04 -1.446601E-04 4.753443E-01 6.036920E-04 3.268437E-05 0.000000E+00 7 -8.562266E-06 0.000000E+00 1.011231E+00 2.977807E-05 6.221148E-04 0.000000E+00 8 2.682989E-05 0.000000E+00 4.313023E-01 2.750522E-04 3.438235E-04 0.000000E+00 :INFO : / 0.108D+01 0.104D+02 :INFO : Ratio Explained 5.527E-07 Expected diagonalization 2.2842E-04 2.9986E-04 :INFO : Singular value 8.077E+00 Weight 1.000E+00 Projections 2.512E-03 -2.436E-03 :INFO : Singular value 1.484E+00 Weight 1.000E+00 Projections 2.152E-03 8.063E-04 :INFO : Singular value 6.740E-01 Weight 1.000E+00 Projections -8.405E-05 -5.052E-04 :INFO : Singular value 1.448E-01 Weight 1.000E+00 Projections -5.141E-04 1.953E-03 :INFO : Singular value 5.492E-03 Weight 9.970E-01 Projections 1.873E-03 -1.501E-03 :INFO : Singular value 6.157E-04 Weight 8.083E-01 Projections 1.460E-03 -2.361E-03 :INFO : Singular value 3.528E-04 Weight 5.805E-01 Projections -2.756E-04 -1.091E-03 :INFO : Singular value 3.170E-05 Weight 1.105E-02 Projections -1.657E-03 9.949E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 6.29 2.268E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 1.68 2.494E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.119D+00 0.200D+00 0.119D+02 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 5.42 RED 0.860 PRED 0.009 NEXT 0.013 COND 1.00E+00 :INFOA : Angle MSEC to MSR1 Full 103.33 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.961E-05 |PRATT|= 4.640E-03 ANGLE= 56.2 DEGREES :DIRQ : |MSR1|= 5.793E-05 |PRATT|= 4.137E-03 ANGLE= 38.2 DEGREES :DIR : |MSR1|= 6.116E-05 |PRATT|= 6.216E-03 ANGLE= 51.1 DEGREES :MIX : MSR1 REGULARIZATION: 3.00E-04 GREED: 0.119 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3224569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5317139 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418227 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77735036 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.790 -0.676 -5.751 0.000 partial forces :FOR003: 3.ATOM 22.975 -22.489 4.703 0.000 partial forces :FOR004: 4.ATOM 21.754 11.144 14.551 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.751 0.000 -0.676 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.489 partial forces :FCA004: 4.ATOM 11.144 14.551 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.750733505 0.000000000 -0.676055310 partial forces :FGL003: 3.ATOM 4.702710699 0.000000000 -22.488578383 partial forces :FGL004: 4.ATOM 11.144438071 14.551037516 11.717357079 partial forces ------- LaVO3.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24371E+00 :EFG001: EFG = 2.00060 *10**21 V / m**2 V20 TOT/SRF= -1.14064 -0.02557 V22 TOT/SRF= 0.46339 0.00618 V22M TOT/SRF= -1.25902 -0.04717 V21 TOT/SRF= -0.43017 -0.00652 V21M TOT/SRF= -0.55019 -0.00488 1.12194 -1.25902 -0.43017 2.00060 0.00000 0.00000 -1.25902 0.19516 -0.55019 0.00000 -0.23422 0.00000 -0.43017 -0.55019 -1.31710 0.00000 0.00000 -1.76638 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76585 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28860E+00 :EFG002: EFG = -11.41555 *10**21 V / m**2 V20 TOT/SRF= 2.61611 0.00735 V22 TOT/SRF= -3.41721 -0.01249 V22M TOT/SRF= 9.29701 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92762 9.29701 0.00000 -11.41555 0.00000 0.00000 9.29701 1.90679 0.00000 0.00000 8.39472 0.00000 0.00000 0.00000 3.02083 0.00000 0.00000 3.02083 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71655E+00 :EFG003: EFG = 3.96989 *10**21 V / m**2 V20 TOT/SRF= 3.43802 0.62791 V22 TOT/SRF= -0.70784 0.09527 V22M TOT/SRF= -0.30530 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69278 -0.30530 0.00000 -2.75581 0.00000 0.00000 -0.30530 -1.27711 0.00000 0.00000 -1.21407 0.00000 0.00000 0.00000 3.96989 0.00000 0.00000 3.96989 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38836 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72289E+00 :EFG004: EFG = 3.81513 *10**21 V / m**2 V20 TOT/SRF= 1.06812 0.16539 V22 TOT/SRF= 1.30362 0.27930 V22M TOT/SRF= -0.53004 0.06380 V21 TOT/SRF= -2.83068 -0.53508 V21M TOT/SRF= -0.81816 0.01569 0.68694 -0.53004 -2.83068 3.81513 0.00000 0.00000 -0.53004 -1.92030 -0.81816 0.00000 -2.84936 0.00000 -2.83068 -0.81816 1.23336 0.00000 0.00000 -0.96576 MAIN DIRECTIONS OF THE EFG -0.8947 0.6973 -0.7952 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49372 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.602841155 -1.011856941 -5.510714522 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.879777541 -53.812583617 21.313716069 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.808890968 26.999100807 42.934652976 37.048898959 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457081E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457081E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188074E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188074E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232787E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232787E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192146E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192146E-03 :DEN : DENSITY INTEGRAL = -30184.32602285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92831 -0.92831 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29040 -0.29040 :VZERO:v0,v0c,v0x -1.82721 -0.92831 -0.89889 v5,v5c,v5x -1.82721 -0.92831 -0.89889 :VZERY:v0,v0c,v0x -1.22132 -0.29040 -0.93092 v5,v5c,v5x -1.22132 -0.29040 -0.93092 :VZERX:v0,v0c,v0x -1.87929 -0.96778 -0.91152 v5,v5c,v5x -1.87929 -0.96778 -0.91152 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0728 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 187 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1641 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 204 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 200 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0230695 -4.0228740 -4.0226977 -4.0225161 -2.1130921 :EIG00006: -2.1121748 -2.1120770 -2.1109032 -2.1010355 -2.1007978 :EIG00011: -2.0999499 -2.0997089 -2.0970972 -2.0965423 -2.0954982 :EIG00016: -2.0951958 -1.6363199 -1.6316811 -1.6276009 -1.6243240 :EIG00021: -0.7222928 -0.6817900 -0.6774451 -0.6646254 -0.6566992 :EIG00026: -0.6531986 -0.6303964 -0.6300998 -0.6256185 -0.6223697 :EIG00031: -0.6103272 -0.6080812 -0.4456333 -0.4409657 -0.4369793 :EIG00036: -0.4337408 -0.4213815 -0.4149992 -0.4122491 -0.4094305 :EIG00041: -0.4071883 -0.3813199 -0.3612469 -0.3586196 0.2400196 :EIG00046: 0.2597967 0.2707653 0.2765054 0.3162686 0.3192279 :EIG00051: 0.3225450 0.3490557 0.3503593 0.3521579 0.3617634 :EIG00056: 0.3690445 0.3768801 0.3776097 0.3837277 0.3847544 :EIG00061: 0.3890166 0.3955693 0.4069406 0.4268395 0.4323868 :EIG00066: 0.4506377 0.4594527 0.4722440 0.4788559 0.4810842 :EIG00071: 0.4989157 0.5095139 0.5148205 0.5163256 0.5196657 :EIG00076: 0.5271844 0.5412865 0.5505520 0.5530347 0.5584718 :EIG00081: 0.7169904 0.7285632 0.7307944 0.7434045 0.8043131 :EIG00086: 0.8046577 0.8207267 0.8293460 0.8367095 0.8402385 :EIG00091: 0.8504838 0.8516005 0.8998606 0.9049878 0.9068520 :EIG00096: 0.9137261 0.9151577 0.9202218 0.9218378 0.9252906 :EIG00101: 0.9291881 0.9310280 0.9320482 0.9331555 0.9342042 :EIG00106: 0.9374557 0.9387763 0.9388786 0.9394452 0.9406844 :EIG00111: 0.9432790 0.9444898 0.9455329 0.9482443 0.9486927 :EIG00116: 0.9500251 0.9514589 0.9527975 0.9547901 0.9554262 :EIG00121: 0.9561866 0.9591376 0.9597298 0.9622129 0.9711615 :EIG00126: 0.9938216 1.0071159 1.0137997 1.0160668 1.0207808 :EIG00131: 1.0487220 1.0757187 1.0830282 1.0982120 1.0992277 :EIG00136: 1.1002705 1.1064533 1.1134095 1.1191390 1.1340927 :EIG00141: 1.1368131 1.1606757 1.1944995 1.1992432 1.2132055 :EIG00146: 1.2257687 1.2284242 1.2356705 1.2441737 1.3783768 :EIG00151: 1.4538911 1.4625528 1.5237938 1.5532204 1.5910922 :EIG00156: 1.6538935 1.6833719 1.6873394 1.6936747 1.7096816 :EIG00161: 1.7201296 1.7325972 1.7492859 1.7607648 1.7721095 :EIG00166: 1.7730193 1.7887067 1.8136958 1.8147660 1.8312918 :EIG00171: 1.8376133 1.8765254 1.8909992 1.9086537 1.9132243 :EIG00176: 1.9480569 1.9627204 1.9673662 1.9980387 2.0057198 :EIG00181: 2.0507043 2.0674348 2.0758070 2.1087408 2.1123484 :EIG00186: 2.1400131 2.1451855 2.1518049 2.1596118 2.2358261 :EIG00191: 2.2457120 2.2485372 2.2676823 2.2740625 2.2902723 :EIG00196: 2.3013636 2.3063599 2.3249181 2.3275851 2.4013660 :EIG00201: 2.4090089 2.4188973 2.4373847 2.4658862 2.4814520 :EIG00206: 2.4942933 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4110 0.0330 1.9981 1.9986 1.9984 0.5217 0.4250 0.4999 0.3747 0.5896 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9857 5.8434 -2.0890 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3667 2.3604 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12920 -1.24564 0.19298 -1.32218 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4585 0.3628 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92139 9.28303 1.90308 3.01832 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641820 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3932 3.8931 0.4085 0.0114 0.6075 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40997 -0.22520 -0.76040 3.17037 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636555 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48174 -0.60854 -1.50558 1.02385 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930301 :SUM : SUM OF EIGENVALUES = -85.007162202 :XSUM : SUM OF EIGENVALUES = -118.385846505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1034583924 Phidc= 30.5153681292 Eimp-TrlogGimp= -2.90063936551 Tr(Sigma*G)/2-Phidc= -19.4119097369 = 16.8349800946 sum_i Sigma_oo(i)*n(i)/2= 17.4448668634 *n/2= 17.5332974414 :EORB -5.70699670012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077236392 Ry :2S 001: 2S -43.155171985 Ry :2PP001: 2P* -36.189849417 Ry :2P 001: 2P -35.668192000 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.414030867 0.335901990 -0.242056630 0.000000000 :1S 002: 1S -2844.592359582 Ry :2S 002: 2S -451.577984636 Ry :2PP002: 2P* -425.792089779 Ry :2P 002: 2P -395.426814468 Ry :3S 002: 3S -95.583373543 Ry :3PP002: 3P* -84.717388445 Ry :3P 002: 3P -78.798909953 Ry :3DD002: 3D* -59.777089020 Ry :3D 002: 3D -58.510934595 Ry :4S 002: 4S -18.288189805 Ry :4PP002: 4P* -14.291255553 Ry :4P 002: 4P -13.033345640 Ry :4DD002: 4D* -6.484588456 Ry :4D 002: 4D -6.266417071 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.455489743 31.323535744 -16.611076466 0.000000000 :1S 003: 1S -36.456913765 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.214402687 -15.854102947 -28.383101464 -25.331284213 :1S 004: 1S -36.455200122 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846927 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216956 0.000000 9866.113591 9983.330547 :RTO002: 2 491.747091 0.000000 537553.462922 538045.210013 :RTO003: 3 14.967815 0.000000 304.062650 319.030465 :RTO004: 4 14.962484 0.000000 304.064468 319.026952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2424045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5328821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226805 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418203 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365547 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92437 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3224569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5317139 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418227 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000507 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000126 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0010957 for atom 1 spin 1) 0.0002389 :BIG check (qbig,qrms,qtot) 0.365D-03 0.347D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51071 DISTAN 1.832E-02 % :CHARG: CLM CHARGE /ATOM 91.50193 DISTAN 1.114E-03 % Step History 1 1.8949E-01 2.1774E+00 6.8555E-01 1.0000E+00 2 1.5399E-01 4.6257E-01 5.9307E-02 1.0000E+00 3 1.6826E-01 9.1051E-01 9.5681E-02 1.0000E+00 4 1.8464E-01 3.5185E+00 4.7806E-02 1.0000E+00 5 1.4308E-01 8.9227E-01 2.0065E-02 1.0000E+00 6 1.3110E-01 1.1362E+00 1.2045E-02 1.0000E+00 7 1.1771E-01 8.6029E-01 8.6879E-03 1.0000E+00 8 1.1945E-01 8.6029E-01 1.2626E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 65 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -4.247575E-01 0.000000E+00 -2.390889E-01 6.418918E+00 5.358894E+00 0.000000E+00 2 3.166121E-01 0.000000E+00 -1.136903E+00 6.994316E-01 1.289083E+00 0.000000E+00 3 -1.648906E-03 1.307780E-01 -3.097667E-01 5.438585E-01 7.800492E-01 0.000000E+00 4 -1.648906E-03 -1.307780E-01 -2.568622E-01 3.089135E-01 4.150752E-01 0.000000E+00 5 4.493915E-03 0.000000E+00 4.347810E-01 2.758777E-02 4.878343E-02 0.000000E+00 6 1.651789E-04 0.000000E+00 8.790701E-01 9.256155E-04 2.118729E-05 0.000000E+00 7 2.615340E-05 0.000000E+00 3.900123E-01 3.520967E-04 8.436342E-04 0.000000E+00 8 2.270126E-06 0.000000E+00 1.320018E-01 1.247487E-05 4.943257E-04 0.000000E+00 :INFO : / 0.108D+01 0.151D+02 :INFO : Ratio Explained 8.818E-07 Expected diagonalization 1.3206E-04 2.5000E-04 :INFO : Singular value 8.101E+00 Weight 1.000E+00 Projections 2.653E-03 -2.407E-03 :INFO : Singular value 9.888E-01 Weight 1.000E+00 Projections -1.784E-04 -5.741E-04 :INFO : Singular value 6.971E-01 Weight 1.000E+00 Projections -7.984E-04 -6.696E-04 :INFO : Singular value 4.067E-01 Weight 1.000E+00 Projections 3.373E-03 1.895E-03 :INFO : Singular value 4.908E-02 Weight 1.000E+00 Projections 1.323E-03 -1.129E-03 :INFO : Singular value 8.454E-04 Weight 9.196E-01 Projections -6.214E-04 9.022E-04 :INFO : Singular value 4.872E-04 Weight 7.916E-01 Projections -2.516E-03 3.942E-03 :INFO : Singular value 2.100E-05 Weight 7.008E-03 Projections 4.978E-04 -5.282E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 172.55 3.013E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 177.03 3.576E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.121D+00 0.200D+00 0.108D+02 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 5.68 RED 0.973 PRED 0.013 NEXT 0.014 COND 1.01E+00 :INFOA : Angle MSEC to MSR1 Full 15.54 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.217E-04 |PRATT|= 4.695E-03 ANGLE= 164.3 DEGREES :DIRQ : |MSR1|= 1.061E-04 |PRATT|= 4.077E-03 ANGLE= 105.6 DEGREES :DIR : |MSR1|= 2.458E-04 |PRATT|= 6.218E-03 ANGLE= 137.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.121 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3226163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316869 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227370 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418182 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77735950 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.792 -0.676 -5.753 0.000 partial forces :FOR003: 3.ATOM 22.975 -22.489 4.703 0.000 partial forces :FOR004: 4.ATOM 21.755 11.145 14.552 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.753 0.000 -0.676 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.489 partial forces :FCA004: 4.ATOM 11.145 14.552 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.752771152 0.000000000 -0.675954951 partial forces :FGL003: 3.ATOM 4.702639603 0.000000000 -22.489047873 partial forces :FGL004: 4.ATOM 11.144997860 14.551551512 11.717614746 partial forces ------- LaVO3.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24370E+00 :EFG001: EFG = 2.00072 *10**21 V / m**2 V20 TOT/SRF= -1.14070 -0.02557 V22 TOT/SRF= 0.46341 0.00618 V22M TOT/SRF= -1.25910 -0.04717 V21 TOT/SRF= -0.43019 -0.00652 V21M TOT/SRF= -0.55020 -0.00488 1.12199 -1.25910 -0.43019 2.00072 0.00000 0.00000 -1.25910 0.19518 -0.55020 0.00000 -0.23425 0.00000 -0.43019 -0.55020 -1.31717 0.00000 0.00000 -1.76647 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76583 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28860E+00 :EFG002: EFG = -11.41555 *10**21 V / m**2 V20 TOT/SRF= 2.61612 0.00735 V22 TOT/SRF= -3.41723 -0.01249 V22M TOT/SRF= 9.29700 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92765 9.29700 0.00000 -11.41555 0.00000 0.00000 9.29700 1.90681 0.00000 0.00000 8.39471 0.00000 0.00000 0.00000 3.02084 0.00000 0.00000 3.02084 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71655E+00 :EFG003: EFG = 3.97033 *10**21 V / m**2 V20 TOT/SRF= 3.43841 0.62792 V22 TOT/SRF= -0.70778 0.09527 V22M TOT/SRF= -0.30527 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69295 -0.30527 0.00000 -2.75597 0.00000 0.00000 -0.30527 -1.27739 0.00000 0.00000 -1.21436 0.00000 0.00000 0.00000 3.97033 0.00000 0.00000 3.97033 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38828 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72290E+00 :EFG004: EFG = 3.81557 *10**21 V / m**2 V20 TOT/SRF= 1.06822 0.16540 V22 TOT/SRF= 1.30378 0.27931 V22M TOT/SRF= -0.53000 0.06380 V21 TOT/SRF= -2.83101 -0.53510 V21M TOT/SRF= -0.81812 0.01569 0.68704 -0.53000 -2.83101 3.81557 0.00000 0.00000 -0.53000 -1.92052 -0.81812 0.00000 -2.84953 0.00000 -2.83101 -0.81812 1.23348 0.00000 0.00000 -0.96604 MAIN DIRECTIONS OF THE EFG -0.8947 0.6973 -0.7952 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49363 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.607597718 -1.012542206 -5.515424775 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.884609092 -53.818482049 21.311944060 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.815085549 27.001918066 42.939414990 37.051829019 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457081E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457081E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188102E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188102E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232713E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232713E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192091E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192091E-03 :DEN : DENSITY INTEGRAL = -30184.32650983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92832 -0.92832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29041 -0.29041 :VZERO:v0,v0c,v0x -1.82721 -0.92832 -0.89889 v5,v5c,v5x -1.82721 -0.92832 -0.89889 :VZERY:v0,v0c,v0x -1.22133 -0.29041 -0.93092 v5,v5c,v5x -1.22133 -0.29041 -0.93092 :VZERX:v0,v0c,v0x -1.87930 -0.96778 -0.91152 v5,v5c,v5x -1.87930 -0.96778 -0.91152 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0728 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1641 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 196 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0230875 -4.0228921 -4.0227158 -4.0225341 -2.1131096 :EIG00006: -2.1121923 -2.1120945 -2.1109208 -2.1010524 -2.1008147 :EIG00011: -2.0999668 -2.0997258 -2.0971138 -2.0965589 -2.0955148 :EIG00016: -2.0952124 -1.6363117 -1.6316729 -1.6275926 -1.6243157 :EIG00021: -0.7222907 -0.6817885 -0.6774434 -0.6646232 -0.6566974 :EIG00026: -0.6531967 -0.6303950 -0.6300985 -0.6256172 -0.6223686 :EIG00031: -0.6103264 -0.6080806 -0.4456265 -0.4409586 -0.4369719 :EIG00036: -0.4337333 -0.4213736 -0.4149920 -0.4122419 -0.4094233 :EIG00041: -0.4071816 -0.3813138 -0.3612408 -0.3586134 0.2400185 :EIG00046: 0.2597951 0.2707664 0.2765033 0.3162644 0.3192238 :EIG00051: 0.3225408 0.3490565 0.3503608 0.3521588 0.3617640 :EIG00056: 0.3690453 0.3768806 0.3776098 0.3837276 0.3847546 :EIG00061: 0.3890171 0.3955703 0.4069423 0.4268398 0.4323858 :EIG00066: 0.4506389 0.4594546 0.4722459 0.4788580 0.4810860 :EIG00071: 0.4989178 0.5095159 0.5148222 0.5163263 0.5196661 :EIG00076: 0.5271857 0.5412880 0.5505531 0.5530355 0.5584725 :EIG00081: 0.7169801 0.7285525 0.7307836 0.7433929 0.8043029 :EIG00086: 0.8046467 0.8207162 0.8293348 0.8366975 0.8402267 :EIG00091: 0.8504741 0.8515897 0.8998522 0.9049751 0.9068434 :EIG00096: 0.9137306 0.9151603 0.9202301 0.9218448 0.9252985 :EIG00101: 0.9291923 0.9310318 0.9320504 0.9331634 0.9342124 :EIG00106: 0.9374637 0.9387831 0.9388857 0.9394528 0.9406927 :EIG00111: 0.9432834 0.9444973 0.9455408 0.9482521 0.9487002 :EIG00116: 0.9500333 0.9514664 0.9528059 0.9547981 0.9554343 :EIG00121: 0.9561946 0.9591450 0.9597380 0.9622211 0.9711688 :EIG00126: 0.9938278 1.0071061 1.0138049 1.0160725 1.0207854 :EIG00131: 1.0487284 1.0757151 1.0830308 1.0982093 1.0992266 :EIG00136: 1.1002703 1.1064555 1.1134118 1.1191432 1.1340890 :EIG00141: 1.1368129 1.1606787 1.1945064 1.1992503 1.2132110 :EIG00146: 1.2257741 1.2284294 1.2356759 1.2441804 1.3783800 :EIG00151: 1.4538948 1.4625571 1.5237978 1.5532238 1.5910957 :EIG00156: 1.6538921 1.6833740 1.6873432 1.6936787 1.7096828 :EIG00161: 1.7201303 1.7326012 1.7492898 1.7607658 1.7721091 :EIG00166: 1.7730210 1.7887076 1.8136987 1.8147687 1.8312927 :EIG00171: 1.8376152 1.8765277 1.8910016 1.9086562 1.9132248 :EIG00176: 1.9480599 1.9627217 1.9673681 1.9980417 2.0057223 :EIG00181: 2.0507057 2.0674360 2.0758102 2.1087417 2.1123483 :EIG00186: 2.1400177 2.1451858 2.1518061 2.1596137 2.2358298 :EIG00191: 2.2457157 2.2485401 2.2676849 2.2740657 2.2902755 :EIG00196: 2.3013664 2.3063628 2.3249211 2.3275889 2.4013683 :EIG00201: 2.4090111 2.4188998 2.4373864 2.4658904 2.4814540 :EIG00206: 2.4942958 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4110 0.0330 1.9981 1.9986 1.9984 0.5217 0.4250 0.4999 0.3748 0.5896 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9857 5.8434 -2.0890 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3667 2.3605 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12918 -1.24562 0.19299 -1.32217 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724226 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3785 0.1607 1.7512 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4585 0.3628 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92135 9.28300 1.90307 3.01828 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641817 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3932 3.8931 0.4085 0.0114 0.6075 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.41015 -0.22519 -0.76063 3.17078 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636552 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48184 -0.60852 -1.50579 1.02395 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930526 :SUM : SUM OF EIGENVALUES = -85.007326876 :XSUM : SUM OF EIGENVALUES = -118.386269409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1034583924 Phidc= 30.5153681292 Eimp-TrlogGimp= -2.90063936551 Tr(Sigma*G)/2-Phidc= -19.4119097369 = 16.8349800946 sum_i Sigma_oo(i)*n(i)/2= 17.4448668634 *n/2= 17.5332974414 :EORB -5.70699670012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077255297 Ry :2S 001: 2S -43.155193668 Ry :2PP001: 2P* -36.189870833 Ry :2P 001: 2P -35.668213433 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.412377123 0.336639675 -0.238177709 0.000000000 :1S 002: 1S -2844.592349445 Ry :2S 002: 2S -451.577974950 Ry :2PP002: 2P* -425.792080012 Ry :2P 002: 2P -395.426804731 Ry :3S 002: 3S -95.583364362 Ry :3PP002: 3P* -84.717379238 Ry :3P 002: 3P -78.798900770 Ry :3DD002: 3D* -59.777079781 Ry :3D 002: 3D -58.510925365 Ry :4S 002: 4S -18.288180917 Ry :4PP002: 4P* -14.291246663 Ry :4P 002: 4P -13.033336753 Ry :4DD002: 4D* -6.484579580 Ry :4D 002: 4D -6.266408198 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.459635155 31.329003986 -16.609612716 0.000000000 :1S 003: 1S -36.456915364 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.220018920 -15.856665258 -28.387515399 -25.333872505 :1S 004: 1S -36.455201939 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846927 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217157 0.000000 9866.113560 9983.330717 :RTO002: 2 491.749276 0.000000 537553.462816 538045.212093 :RTO003: 3 14.967792 0.000000 304.062652 319.030444 :RTO004: 4 14.962465 0.000000 304.064471 319.026936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2423593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5329619 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226953 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418173 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92468 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3226163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316869 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227370 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418182 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011962 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0011962 for atom 1 spin 1) 0.0002578 :BIG check (qbig,qrms,qtot) 0.399D-03 0.379D-03 0.258D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51075 DISTAN 2.033E-02 % :CHARG: CLM CHARGE /ATOM 91.50193 DISTAN 1.153E-03 % Step History 1 1.5399E-01 4.6257E-01 5.9307E-02 1.0000E+00 2 1.6826E-01 9.1051E-01 9.5681E-02 1.0000E+00 3 1.8464E-01 3.5185E+00 4.7806E-02 1.0000E+00 4 1.4308E-01 8.9227E-01 2.0065E-02 1.0000E+00 5 1.3110E-01 1.1362E+00 1.2045E-02 1.0000E+00 6 1.1771E-01 8.6029E-01 8.6879E-03 1.0000E+00 7 1.1945E-01 9.7339E-01 1.2626E-02 1.0000E+00 8 1.2144E-01 9.7339E-01 1.3890E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 66 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 9.936779E-01 0.000000E+00 -9.820462E-01 6.897655E+00 7.186326E+00 0.000000E+00 2 -3.710569E-01 0.000000E+00 -2.283797E-01 7.127020E-01 7.003991E-01 2.877727E-01 3 4.599102E-02 4.868537E-02 -1.848828E-01 2.752009E-01 7.003991E-01 -2.877727E-01 4 4.599102E-02 -4.868537E-02 4.560376E-01 9.731922E-02 1.053139E-01 0.000000E+00 5 1.485829E-03 0.000000E+00 3.853786E-01 1.347580E-02 2.002932E-02 0.000000E+00 6 1.243313E-04 4.993945E-05 3.840041E-01 2.977757E-03 3.042120E-03 0.000000E+00 7 1.243313E-04 -4.993945E-05 4.933068E-01 6.476259E-04 8.027994E-04 0.000000E+00 8 -9.342067E-07 0.000000E+00 3.929181E-01 2.170754E-05 2.472474E-05 0.000000E+00 :INFO : / 0.140D+01 0.694D+01 :INFO : Ratio Explained 6.123E-07 Expected diagonalization 1.0857E-04 2.5000E-04 :INFO : Singular value 8.203E+00 Weight 1.000E+00 Projections -5.948E-04 -1.980E-03 :INFO : Singular value 1.148E+00 Weight 1.000E+00 Projections 2.457E-03 3.631E-03 :INFO : Singular value 4.484E-01 Weight 1.000E+00 Projections 5.315E-03 4.500E-06 :INFO : Singular value 1.061E-01 Weight 1.000E+00 Projections 1.178E-03 2.010E-03 :INFO : Singular value 1.998E-02 Weight 9.998E-01 Projections -7.808E-04 -3.290E-03 :INFO : Singular value 3.111E-03 Weight 9.936E-01 Projections -1.905E-03 3.382E-04 :INFO : Singular value 7.667E-04 Weight 9.039E-01 Projections 5.436E-04 -3.492E-03 :INFO : Singular value 2.459E-05 Weight 9.582E-03 Projections -1.931E-03 -1.058E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 26.41 1.972E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 33.26 3.915E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.119D+00 0.200D+00 0.777D+01 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 5.07 RED 1.074 PRED 0.014 NEXT 0.019 COND 1.02E+00 :INFOA : Angle MSEC to MSR1 Full 9.33 Limited by Atoms F by Step F :DIRP : |MSR1|= 8.584E-04 |PRATT|= 4.651E-03 ANGLE= 166.6 DEGREES :DIRQ : |MSR1|= 4.677E-04 |PRATT|= 4.220E-03 ANGLE= 118.0 DEGREES :DIR : |MSR1|= 9.776E-04 |PRATT|= 6.280E-03 ANGLE= 141.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.119 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3232965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227402 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418035 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365337 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77719670 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.793 -0.676 -5.754 0.000 partial forces :FOR003: 3.ATOM 22.976 -22.489 4.702 0.000 partial forces :FOR004: 4.ATOM 21.755 11.145 14.552 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.754 0.000 -0.676 partial forces :FCA003: 3.ATOM 4.702 0.000 -22.489 partial forces :FCA004: 4.ATOM 11.145 14.552 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753602484 0.000000000 -0.675902531 partial forces :FGL003: 3.ATOM 4.702331344 0.000000000 -22.489478063 partial forces :FGL004: 4.ATOM 11.145252808 14.551899591 11.717956514 partial forces ------- LaVO3.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24367E+00 :EFG001: EFG = 2.00049 *10**21 V / m**2 V20 TOT/SRF= -1.14060 -0.02558 V22 TOT/SRF= 0.46337 0.00618 V22M TOT/SRF= -1.25894 -0.04717 V21 TOT/SRF= -0.43015 -0.00652 V21M TOT/SRF= -0.55015 -0.00488 1.12189 -1.25894 -0.43015 2.00049 0.00000 0.00000 -1.25894 0.19516 -0.55015 0.00000 -0.23420 0.00000 -0.43015 -0.55015 -1.31705 0.00000 0.00000 -1.76629 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76586 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28864E+00 :EFG002: EFG = -11.41555 *10**21 V / m**2 V20 TOT/SRF= 2.61615 0.00735 V22 TOT/SRF= -3.41739 -0.01249 V22M TOT/SRF= 9.29692 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92782 9.29692 0.00000 -11.41555 0.00000 0.00000 9.29692 1.90695 0.00000 0.00000 8.39468 0.00000 0.00000 0.00000 3.02087 0.00000 0.00000 3.02087 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71656E+00 :EFG003: EFG = 3.97254 *10**21 V / m**2 V20 TOT/SRF= 3.44032 0.62800 V22 TOT/SRF= -0.70748 0.09528 V22M TOT/SRF= -0.30512 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69375 -0.30512 0.00000 -2.75674 0.00000 0.00000 -0.30512 -1.27878 0.00000 0.00000 -1.21579 0.00000 0.00000 0.00000 3.97254 0.00000 0.00000 3.97254 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38790 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72291E+00 :EFG004: EFG = 3.81772 *10**21 V / m**2 V20 TOT/SRF= 1.06871 0.16542 V22 TOT/SRF= 1.30460 0.27934 V22M TOT/SRF= -0.52982 0.06380 V21 TOT/SRF= -2.83264 -0.53516 V21M TOT/SRF= -0.81791 0.01569 0.68758 -0.52982 -2.83264 3.81772 0.00000 0.00000 -0.52982 -1.92161 -0.81791 0.00000 -0.96739 0.00000 -2.83264 -0.81791 1.23404 0.00000 0.00000 -2.85034 MAIN DIRECTIONS OF THE EFG -0.8948 -0.7951 0.6973 -0.0599 1.0000 1.0000 1.0000 -0.6516 0.6838 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49321 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.595437284 -1.020754373 -5.501543321 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.910633117 -53.850196944 21.302528421 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.847454607 27.016430291 42.964230079 37.067370808 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457080E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457080E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188226E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188226E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232280E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232280E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191727E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191727E-03 :DEN : DENSITY INTEGRAL = -30184.32783384 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92834 -0.92834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29044 -0.29044 :VZERO:v0,v0c,v0x -1.82724 -0.92834 -0.89890 v5,v5c,v5x -1.82724 -0.92834 -0.89890 :VZERY:v0,v0c,v0x -1.22137 -0.29044 -0.93093 v5,v5c,v5x -1.22137 -0.29044 -0.93093 :VZERX:v0,v0c,v0x -1.87934 -0.96781 -0.91152 v5,v5c,v5x -1.87934 -0.96781 -0.91152 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0729 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1642 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.387 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 201 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231701 -4.0229747 -4.0227984 -4.0226167 -2.1131870 :EIG00006: -2.1122699 -2.1121720 -2.1109985 -2.1011305 -2.1008928 :EIG00011: -2.1000450 -2.0998041 -2.0971921 -2.0966373 -2.0955933 :EIG00016: -2.0952909 -1.6362769 -1.6316380 -1.6275576 -1.6242806 :EIG00021: -0.7222811 -0.6817807 -0.6774347 -0.6646131 -0.6566875 :EIG00026: -0.6531869 -0.6303887 -0.6300925 -0.6256098 -0.6223632 :EIG00031: -0.6103209 -0.6080774 -0.4455975 -0.4409281 -0.4369403 :EIG00036: -0.4337015 -0.4213403 -0.4149613 -0.4122114 -0.4093926 :EIG00041: -0.4071528 -0.3812878 -0.3612147 -0.3585871 0.2400138 :EIG00046: 0.2597874 0.2707712 0.2764954 0.3162463 0.3192049 :EIG00051: 0.3225213 0.3490601 0.3503676 0.3521627 0.3617668 :EIG00056: 0.3690492 0.3768840 0.3776112 0.3837277 0.3847562 :EIG00061: 0.3890193 0.3955757 0.4069505 0.4268434 0.4323832 :EIG00066: 0.4506459 0.4594648 0.4722558 0.4788692 0.4810953 :EIG00071: 0.4989287 0.5095259 0.5148318 0.5163302 0.5196681 :EIG00076: 0.5271922 0.5412960 0.5505591 0.5530405 0.5584767 :EIG00081: 0.7169333 0.7285024 0.7307336 0.7433391 0.8042558 :EIG00086: 0.8045967 0.8206694 0.8292827 0.8366419 0.8401718 :EIG00091: 0.8504303 0.8515399 0.8998129 0.9049164 0.9068031 :EIG00096: 0.9137496 0.9151700 0.9202644 0.9218731 0.9253311 :EIG00101: 0.9292085 0.9310461 0.9320586 0.9331957 0.9342464 :EIG00106: 0.9374968 0.9388108 0.9389151 0.9394840 0.9407270 :EIG00111: 0.9433007 0.9445275 0.9455728 0.9482845 0.9487311 :EIG00116: 0.9500673 0.9514973 0.9528407 0.9548310 0.9554676 :EIG00121: 0.9562276 0.9591757 0.9597720 0.9622550 0.9711995 :EIG00126: 0.9938537 1.0070611 1.0138273 1.0160967 1.0208052 :EIG00131: 1.0487564 1.0756982 1.0830416 1.0981955 1.0992207 :EIG00136: 1.1002693 1.1064645 1.1134209 1.1191612 1.1340719 :EIG00141: 1.1368108 1.1606908 1.1945360 1.1992808 1.2132351 :EIG00146: 1.2257978 1.2284517 1.2356992 1.2442094 1.3783939 :EIG00151: 1.4539109 1.4625755 1.5238150 1.5532386 1.5911110 :EIG00156: 1.6538854 1.6833828 1.6873595 1.6936963 1.7096875 :EIG00161: 1.7201331 1.7326184 1.7493067 1.7607694 1.7721073 :EIG00166: 1.7730285 1.7887110 1.8137115 1.8147803 1.8312961 :EIG00171: 1.8376231 1.8765380 1.8910122 1.9086670 1.9132265 :EIG00176: 1.9480728 1.9627269 1.9673759 1.9980545 2.0057331 :EIG00181: 2.0507107 2.0674412 2.0758239 2.1087451 2.1123468 :EIG00186: 2.1400376 2.1451865 2.1518110 2.1596217 2.2358453 :EIG00191: 2.2457318 2.2485523 2.2676960 2.2740800 2.2902892 :EIG00196: 2.3013786 2.3063756 2.3249344 2.3276051 2.4013784 :EIG00201: 2.4090202 2.4189107 2.4373938 2.4659087 2.4814624 :EIG00206: 2.4943065 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4114 0.0330 1.9981 1.9986 1.9984 0.5218 0.4251 0.5000 0.3748 0.5897 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9858 5.8434 -2.0891 0.0505 -0.5892 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3482 0.1517 0.3665 2.3609 0.6601 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12929 -1.24580 0.19297 -1.32226 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3785 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6209 4.9492 -0.4328 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4585 0.3628 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92125 9.28293 1.90297 3.01828 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641813 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7080 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3932 3.8931 0.4085 0.0114 0.6075 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.41096 -0.22514 -0.76167 3.17263 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636536 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48232 -0.60844 -1.50672 1.02439 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931560 :SUM : SUM OF EIGENVALUES = -85.008093622 :XSUM : SUM OF EIGENVALUES = -118.388168524 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1034583924 Phidc= 30.5153681292 Eimp-TrlogGimp= -2.90063936551 Tr(Sigma*G)/2-Phidc= -19.4119097369 = 16.8349800946 sum_i Sigma_oo(i)*n(i)/2= 17.4448668634 *n/2= 17.5332974414 :EORB -5.70699670012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077344052 Ry :2S 001: 2S -43.155293132 Ry :2PP001: 2P* -36.189969290 Ry :2P 001: 2P -35.668311956 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.428558085 0.344507513 -0.254905092 0.000000000 :1S 002: 1S -2844.592309478 Ry :2S 002: 2S -451.577936402 Ry :2PP002: 2P* -425.792041204 Ry :2P 002: 2P -395.426766016 Ry :3S 002: 3S -95.583327470 Ry :3PP002: 3P* -84.717342264 Ry :3P 002: 3P -78.798863869 Ry :3DD002: 3D* -59.777042699 Ry :3D 002: 3D -58.510888310 Ry :4S 002: 4S -18.288144880 Ry :4PP002: 4P* -14.291210598 Ry :4P 002: 4P -13.033300671 Ry :4DD002: 4D* -6.484543457 Ry :4D 002: 4D -6.266372071 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.478818559 31.354876213 -16.601756052 0.000000000 :1S 003: 1S -36.456915586 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.246375864 -15.868671150 -28.408255789 -25.346001674 :1S 004: 1S -36.455208795 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846927 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217632 0.000000 9866.113445 9983.331077 :RTO002: 2 491.755272 0.000000 537553.462518 538045.217790 :RTO003: 3 14.967896 0.000000 304.062659 319.030555 :RTO004: 4 14.962355 0.000000 304.064482 319.026838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2421957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5333368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418126 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92596 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3232965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227402 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418035 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365337 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016511 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000229 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000237 :DIS : CHARGE DISTANCE ( 0.0016511 for atom 1 spin 1) 0.0003465 :BIG check (qbig,qrms,qtot) 0.550D-03 0.522D-03 0.346D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51092 DISTAN 2.902E-02 % :CHARG: CLM CHARGE /ATOM 91.50193 DISTAN 1.378E-03 % Step History 1 1.6826E-01 9.1051E-01 9.5681E-02 1.0000E+00 2 1.8464E-01 3.5185E+00 4.7806E-02 1.0000E+00 3 1.4308E-01 8.9227E-01 2.0065E-02 1.0000E+00 4 1.3110E-01 1.1362E+00 1.2045E-02 1.0000E+00 5 1.1771E-01 8.6029E-01 8.6879E-03 1.0000E+00 6 1.1945E-01 9.7339E-01 1.2626E-02 1.0000E+00 7 1.2144E-01 1.0741E+00 1.3890E-02 1.0000E+00 8 1.1852E-01 1.0741E+00 1.9298E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 67 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.358836E+00 0.000000E+00 -1.574871E-02 7.876441E+00 1.021119E+01 0.000000E+00 2 -3.855671E-02 0.000000E+00 6.822189E-03 1.146621E-01 9.881293E-02 0.000000E+00 3 7.870377E-04 6.793371E-04 3.681076E-01 5.357555E-03 5.673012E-03 0.000000E+00 4 7.870377E-04 -6.793371E-04 3.607067E-01 2.092979E-03 4.004695E-03 0.000000E+00 5 -1.066503E-04 0.000000E+00 4.013036E-01 1.200371E-03 1.959600E-03 0.000000E+00 6 3.013047E-05 0.000000E+00 4.125459E-01 2.288244E-04 1.075135E-04 0.000000E+00 7 5.169788E-06 0.000000E+00 3.938012E-01 3.913883E-06 2.650036E-05 0.000000E+00 8 5.498938E-07 0.000000E+00 3.942438E-01 1.339139E-05 6.162816E-06 0.000000E+00 :INFO : / 0.268D+01 0.334D+01 :INFO : Ratio Explained 1.348E-06 Expected diagonalization 7.5090E-06 3.0781E-04 :INFO : Singular value 1.028E+01 Weight 1.000E+00 Projections 4.122E-03 -2.706E-03 :INFO : Singular value 1.017E-01 Weight 1.000E+00 Projections 5.808E-03 -8.361E-03 :INFO : Singular value 6.001E-03 Weight 9.974E-01 Projections 7.510E-04 1.190E-03 :INFO : Singular value 3.980E-03 Weight 9.941E-01 Projections -1.017E-02 -5.921E-03 :INFO : Singular value 1.895E-03 Weight 9.743E-01 Projections 3.660E-03 -7.763E-03 :INFO : Singular value 1.178E-04 Weight 1.278E-01 Projections -1.900E-04 -1.470E-03 :INFO : Singular value 2.332E-05 Weight 5.709E-03 Projections 1.583E-03 -3.709E-04 :INFO : Singular value 6.063E-06 Weight 3.879E-04 Projections 2.359E-03 -2.659E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 3.46 3.889E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 17.82 1.483E-01 :INFOA : Angle MSEC to MSR1 Cauchy 0.97 :INFO : Bounds 0.101D+00 0.200D+00 0.711D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 5.02 RED 1.326 PRED 0.019 NEXT 0.021 COND 1.29E+00 :INFOA : Angle MSEC to MSR1 Full 28.59 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.001E-04 |PRATT|= 6.568E-03 ANGLE= 160.4 DEGREES :DIRQ : |MSR1|= 2.555E-04 |PRATT|= 5.042E-03 ANGLE= 132.0 DEGREES :DIR : |MSR1|= 3.245E-04 |PRATT|= 8.280E-03 ANGLE= 141.4 DEGREES :MIX : MSR1 REGULARIZATION: 3.08E-04 GREED: 0.101 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3235025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315391 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226773 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418127 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77644756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.796 -0.676 -5.756 0.000 partial forces :FOR003: 3.ATOM 22.981 -22.495 4.701 0.000 partial forces :FOR004: 4.ATOM 21.761 11.148 14.556 11.721 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.756 0.000 -0.676 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.495 partial forces :FCA004: 4.ATOM 11.148 14.556 11.721 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756448413 0.000000000 -0.676246860 partial forces :FGL003: 3.ATOM 4.700772369 0.000000000 -22.495320731 partial forces :FGL004: 4.ATOM 11.147759141 14.555974290 11.721369134 partial forces ------- LaVO3.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24367E+00 :EFG001: EFG = 1.99943 *10**21 V / m**2 V20 TOT/SRF= -1.14005 -0.02557 V22 TOT/SRF= 0.46319 0.00618 V22M TOT/SRF= -1.25821 -0.04716 V21 TOT/SRF= -0.42995 -0.00652 V21M TOT/SRF= -0.54998 -0.00488 1.12139 -1.25821 -0.42995 1.99943 0.00000 0.00000 -1.25821 0.19502 -0.54998 0.00000 -0.23395 0.00000 -0.42995 -0.54998 -1.31641 0.00000 0.00000 -1.76548 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76598 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28864E+00 :EFG002: EFG = -11.41563 *10**21 V / m**2 V20 TOT/SRF= 2.61619 0.00735 V22 TOT/SRF= -3.41739 -0.01249 V22M TOT/SRF= 9.29698 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92785 9.29698 0.00000 -11.41563 0.00000 0.00000 9.29698 1.90694 0.00000 0.00000 8.39471 0.00000 0.00000 0.00000 3.02091 0.00000 0.00000 3.02091 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71657E+00 :EFG003: EFG = 3.97305 *10**21 V / m**2 V20 TOT/SRF= 3.44076 0.62801 V22 TOT/SRF= -0.70738 0.09528 V22M TOT/SRF= -0.30504 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69390 -0.30504 0.00000 -2.75687 0.00000 0.00000 -0.30504 -1.27915 0.00000 0.00000 -1.21618 0.00000 0.00000 0.00000 3.97305 0.00000 0.00000 3.97305 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38779 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72292E+00 :EFG004: EFG = 3.81824 *10**21 V / m**2 V20 TOT/SRF= 1.06881 0.16542 V22 TOT/SRF= 1.30482 0.27934 V22M TOT/SRF= -0.52977 0.06380 V21 TOT/SRF= -2.83303 -0.53517 V21M TOT/SRF= -0.81785 0.01569 0.68775 -0.52977 -2.83303 3.81824 0.00000 0.00000 -0.52977 -1.92190 -0.81785 0.00000 -2.85053 0.00000 -2.83303 -0.81785 1.23415 0.00000 0.00000 -0.96771 MAIN DIRECTIONS OF THE EFG -0.8948 0.6972 -0.7951 -0.0599 1.0000 1.0000 1.0000 0.6838 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49311 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.523749067 -0.995782436 -5.433251429 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.914172212 -53.853599908 21.303547121 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.851778933 27.016440072 42.967760949 37.070602907 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457055E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457055E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188204E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188204E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5231950E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5231950E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191334E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191334E-03 :DEN : DENSITY INTEGRAL = -30184.31990595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92836 -0.92836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29043 -0.29043 :VZERO:v0,v0c,v0x -1.82726 -0.92836 -0.89890 v5,v5c,v5x -1.82726 -0.92836 -0.89890 :VZERY:v0,v0c,v0x -1.22137 -0.29043 -0.93093 v5,v5c,v5x -1.22137 -0.29043 -0.93093 :VZERX:v0,v0c,v0x -1.87935 -0.96782 -0.91153 v5,v5c,v5x -1.87935 -0.96782 -0.91153 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0729 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1642 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.387 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 204 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5826 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 201 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231821 -4.0229867 -4.0228104 -4.0226288 -2.1131936 :EIG00006: -2.1122765 -2.1121787 -2.1110052 -2.1011423 -2.1009045 :EIG00011: -2.1000570 -2.0998159 -2.0972061 -2.0966512 -2.0956074 :EIG00016: -2.0953050 -1.6362997 -1.6316610 -1.6275808 -1.6243040 :EIG00021: -0.7222718 -0.6817703 -0.6774251 -0.6646047 -0.6566791 :EIG00026: -0.6531782 -0.6303762 -0.6300797 -0.6255989 -0.6223499 :EIG00031: -0.6103085 -0.6080618 -0.4456106 -0.4409428 -0.4369561 :EIG00036: -0.4337176 -0.4213582 -0.4149764 -0.4122266 -0.4094078 :EIG00041: -0.4071662 -0.3812981 -0.3612255 -0.3585982 0.2400238 :EIG00046: 0.2597975 0.2707803 0.2765026 0.3162534 0.3192134 :EIG00051: 0.3225300 0.3490705 0.3503773 0.3521741 0.3617754 :EIG00056: 0.3690559 0.3768908 0.3776205 0.3837371 0.3847666 :EIG00061: 0.3890284 0.3955858 0.4069614 0.4268509 0.4323930 :EIG00066: 0.4506557 0.4594759 0.4722675 0.4788789 0.4811078 :EIG00071: 0.4989398 0.5095377 0.5148433 0.5163439 0.5196822 :EIG00076: 0.5272055 0.5413093 0.5505725 0.5530540 0.5584905 :EIG00081: 0.7169295 0.7284959 0.7307282 0.7433326 0.8042496 :EIG00086: 0.8045920 0.8206654 0.8292768 0.8366344 0.8401645 :EIG00091: 0.8504245 0.8515342 0.8998042 0.9049091 0.9067925 :EIG00096: 0.9137347 0.9151525 0.9202358 0.9218453 0.9253045 :EIG00101: 0.9291849 0.9310227 0.9320365 0.9331666 0.9342156 :EIG00106: 0.9374668 0.9387839 0.9388860 0.9394543 0.9406978 :EIG00111: 0.9432747 0.9444969 0.9455424 0.9482542 0.9487016 :EIG00116: 0.9500378 0.9514690 0.9528096 0.9548017 0.9554374 :EIG00121: 0.9561974 0.9591478 0.9597431 0.9622254 0.9711790 :EIG00126: 0.9938388 1.0070553 1.0138202 1.0160865 1.0207995 :EIG00131: 1.0487495 1.0756911 1.0830396 1.0981906 1.0992167 :EIG00136: 1.1002651 1.1064603 1.1134148 1.1191570 1.1340669 :EIG00141: 1.1368048 1.1606834 1.1945263 1.1992707 1.2132303 :EIG00146: 1.2257929 1.2284457 1.2356933 1.2442006 1.3783960 :EIG00151: 1.4539123 1.4625759 1.5238157 1.5532401 1.5911119 :EIG00156: 1.6538880 1.6833843 1.6873616 1.6936979 1.7096903 :EIG00161: 1.7201361 1.7326194 1.7493070 1.7607735 1.7721141 :EIG00166: 1.7730308 1.7887128 1.8137121 1.8147828 1.8312973 :EIG00171: 1.8376227 1.8765393 1.8910127 1.9086661 1.9132279 :EIG00176: 1.9480731 1.9627285 1.9673787 1.9980575 2.0057360 :EIG00181: 2.0507112 2.0674419 2.0758242 2.1087451 2.1123464 :EIG00186: 2.1400344 2.1451855 2.1518101 2.1596204 2.2358436 :EIG00191: 2.2457298 2.2485518 2.2676967 2.2740795 2.2902892 :EIG00196: 2.3013803 2.3063760 2.3249372 2.3276058 2.4013804 :EIG00201: 2.4090224 2.4189131 2.4373960 2.4659087 2.4814668 :EIG00206: 2.4943086 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4115 0.0330 1.9981 1.9986 1.9984 0.5218 0.4251 0.5000 0.3748 0.5897 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9962 -3.9858 5.8434 -2.0891 0.0505 -0.5892 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3483 0.1517 0.3666 2.3609 0.6601 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12952 -1.24619 0.19311 -1.32263 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724308 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3785 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8848 -1.6209 4.9493 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4586 0.3628 0.4339 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92117 9.28298 1.90298 3.01819 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641761 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9346 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3933 3.8930 0.4085 0.0114 0.6075 0.0026 0.5933 QXX QXY QYY QZZ UP TO R :VZZ003: -2.41093 -0.22516 -0.76162 3.17255 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636489 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48232 -0.60847 -1.50667 1.02435 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931668 :SUM : SUM OF EIGENVALUES = -85.007914780 :XSUM : SUM OF EIGENVALUES = -118.387378677 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1034583924 Phidc= 30.5153681292 Eimp-TrlogGimp= -2.90063936551 Tr(Sigma*G)/2-Phidc= -19.4119097369 = 16.8349800946 sum_i Sigma_oo(i)*n(i)/2= 17.4448668634 *n/2= 17.5332974414 :EORB -5.70699670012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077370541 Ry :2S 001: 2S -43.155315312 Ry :2PP001: 2P* -36.189992038 Ry :2P 001: 2P -35.668334658 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.456637889 0.324510559 -0.321264779 0.000000000 :1S 002: 1S -2844.592358508 Ry :2S 002: 2S -451.577981509 Ry :2PP002: 2P* -425.792086840 Ry :2P 002: 2P -395.426811439 Ry :3S 002: 3S -95.583369449 Ry :3PP002: 3P* -84.717384405 Ry :3P 002: 3P -78.798905854 Ry :3DD002: 3D* -59.777085000 Ry :3D 002: 3D -58.510930558 Ry :4S 002: 4S -18.288184201 Ry :4PP002: 4P* -14.291249782 Ry :4P 002: 4P -13.033339690 Ry :4DD002: 4D* -6.484581769 Ry :4D 002: 4D -6.266410288 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.478704670 31.355314452 -16.600684946 0.000000000 :1S 003: 1S -36.456897971 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.247103517 -15.868724307 -28.408956125 -25.346367576 :1S 004: 1S -36.455182605 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846929 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217740 0.000000 9866.113530 9983.331270 :RTO002: 2 491.748856 0.000000 537553.463596 538045.212452 :RTO003: 3 14.967734 0.000000 304.062646 319.030380 :RTO004: 4 14.962363 0.000000 304.064464 319.026827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2423490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5334077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227769 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417610 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6364889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92604 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3235025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315391 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226773 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418127 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000703 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000676 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000801 :DIS : CHARGE DISTANCE ( 0.0017427 for atom 1 spin 1) 0.0004081 :BIG check (qbig,qrms,qtot) 0.581D-03 0.553D-03 0.408D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51095 DISTAN 3.004E-02 % :CHARG: CLM CHARGE /ATOM 91.50192 DISTAN 1.459E-03 % Step History 1 1.8464E-01 3.5185E+00 4.7806E-02 1.0000E+00 2 1.4308E-01 8.9227E-01 2.0065E-02 1.0000E+00 3 1.3110E-01 1.1362E+00 1.2045E-02 1.0000E+00 4 1.1771E-01 8.6029E-01 8.6879E-03 1.0000E+00 5 1.1945E-01 9.7339E-01 1.2626E-02 1.0000E+00 6 1.2144E-01 1.0741E+00 1.3890E-02 1.0000E+00 7 1.1852E-01 1.3262E+00 1.9298E-02 1.0000E+00 8 1.0072E-01 1.3262E+00 2.1091E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 68 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.808745E+00 0.000000E+00 3.895787E-02 7.450331E+00 1.026867E+01 0.000000E+00 2 2.149855E-01 0.000000E+00 4.026733E-01 4.934157E-01 7.034770E-01 0.000000E+00 3 -6.856016E-03 0.000000E+00 3.816771E-01 5.279610E-02 4.045338E-02 0.000000E+00 4 9.337618E-04 0.000000E+00 4.308006E-01 1.912921E-03 3.470660E-03 0.000000E+00 5 -1.309071E-04 0.000000E+00 4.286767E-01 1.178790E-03 1.476656E-03 0.000000E+00 6 4.484136E-05 0.000000E+00 4.119974E-01 3.282985E-04 1.007679E-04 0.000000E+00 7 1.363726E-06 2.214391E-07 4.175452E-01 1.039364E-05 1.398377E-05 0.000000E+00 8 1.363726E-06 -2.214391E-07 5.053966E-01 2.702644E-05 5.802001E-05 0.000000E+00 :INFO : / 0.220D+01 0.265D+01 :INFO : Ratio Explained 1.269E-06 Expected diagonalization 1.5437E-05 2.5000E-04 :INFO : Singular value 1.032E+01 Weight 1.000E+00 Projections 9.694E-03 -2.884E-03 :INFO : Singular value 7.035E-01 Weight 1.000E+00 Projections 1.544E-03 1.013E-03 :INFO : Singular value 4.231E-02 Weight 1.000E+00 Projections -9.713E-03 -1.096E-02 :INFO : Singular value 3.754E-03 Weight 9.956E-01 Projections 2.488E-03 -7.561E-03 :INFO : Singular value 1.512E-03 Weight 9.734E-01 Projections -1.928E-03 -5.485E-03 :INFO : Singular value 1.188E-04 Weight 1.841E-01 Projections 3.179E-03 -1.928E-03 :INFO : Singular value 4.695E-05 Weight 3.407E-02 Projections 3.116E-03 6.180E-04 :INFO : Singular value 1.259E-05 Weight 2.529E-03 Projections -5.879E-04 1.211E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 3.71 2.667E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 3.27 1.050E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.904D-01 0.200D+00 0.744D+01 0.904D-01 :DIRM : MEMORY 8/8 RESCALE 4.64 RED 1.045 PRED 0.021 NEXT 0.020 COND 1.29E+00 :INFOA : Angle MSEC to MSR1 Full 145.84 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.428E-05 |PRATT|= 6.286E-03 ANGLE= 20.1 DEGREES :DIRQ : |MSR1|= 8.648E-05 |PRATT|= 5.339E-03 ANGLE= 37.0 DEGREES :DIR : |MSR1|= 1.021E-04 |PRATT|= 8.247E-03 ANGLE= 35.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.090 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3234661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315508 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226725 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418127 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77637842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.794 -0.671 -5.755 0.000 partial forces :FOR003: 3.ATOM 22.985 -22.498 4.703 0.000 partial forces :FOR004: 4.ATOM 21.764 11.148 14.559 11.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.755 0.000 -0.671 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.498 partial forces :FCA004: 4.ATOM 11.148 14.559 11.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.754516208 0.000000000 -0.671271877 partial forces :FGL003: 3.ATOM 4.702862175 0.000000000 -22.498285456 partial forces :FGL004: 4.ATOM 11.147715765 14.558804824 11.724235331 partial forces ------- LaVO3.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24368E+00 :EFG001: EFG = 2.00008 *10**21 V / m**2 V20 TOT/SRF= -1.14038 -0.02557 V22 TOT/SRF= 0.46330 0.00618 V22M TOT/SRF= -1.25866 -0.04717 V21 TOT/SRF= -0.43006 -0.00652 V21M TOT/SRF= -0.55009 -0.00488 1.12170 -1.25866 -0.43006 2.00008 0.00000 0.00000 -1.25866 0.19509 -0.55009 0.00000 -0.23411 0.00000 -0.43006 -0.55009 -1.31679 0.00000 0.00000 -1.76597 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76590 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28863E+00 :EFG002: EFG = -11.41563 *10**21 V / m**2 V20 TOT/SRF= 2.61619 0.00735 V22 TOT/SRF= -3.41739 -0.01249 V22M TOT/SRF= 9.29699 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92784 9.29699 0.00000 -11.41563 0.00000 0.00000 9.29699 1.90693 0.00000 0.00000 8.39472 0.00000 0.00000 0.00000 3.02091 0.00000 0.00000 3.02091 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71657E+00 :EFG003: EFG = 3.97288 *10**21 V / m**2 V20 TOT/SRF= 3.44061 0.62800 V22 TOT/SRF= -0.70743 0.09528 V22M TOT/SRF= -0.30507 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69386 -0.30507 0.00000 -2.75684 0.00000 0.00000 -0.30507 -1.27901 0.00000 0.00000 -1.21603 0.00000 0.00000 0.00000 3.97288 0.00000 0.00000 3.97288 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38783 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72292E+00 :EFG004: EFG = 3.81807 *10**21 V / m**2 V20 TOT/SRF= 1.06877 0.16542 V22 TOT/SRF= 1.30475 0.27934 V22M TOT/SRF= -0.52980 0.06380 V21 TOT/SRF= -2.83290 -0.53516 V21M TOT/SRF= -0.81788 0.01569 0.68770 -0.52980 -2.83290 3.81807 0.00000 0.00000 -0.52980 -1.92181 -0.81788 0.00000 -2.85049 0.00000 -2.83290 -0.81788 1.23411 0.00000 0.00000 -0.96758 MAIN DIRECTIONS OF THE EFG -0.8948 0.6972 -0.7951 -0.0599 1.0000 1.0000 1.0000 0.6838 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49316 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.520831099 -0.990134142 -5.431317557 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.910200478 -53.848651632 21.305258431 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.847144045 27.013841920 42.964325184 37.068620433 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457057E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457057E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188173E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188173E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5231942E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5231942E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191342E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191342E-03 :DEN : DENSITY INTEGRAL = -30184.31938321 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92835 -0.92835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29043 -0.29043 :VZERO:v0,v0c,v0x -1.82726 -0.92835 -0.89890 v5,v5c,v5x -1.82726 -0.92835 -0.89890 :VZERY:v0,v0c,v0x -1.22136 -0.29043 -0.93093 v5,v5c,v5x -1.22136 -0.29043 -0.93093 :VZERX:v0,v0c,v0x -1.87935 -0.96782 -0.91153 v5,v5c,v5x -1.87935 -0.96782 -0.91153 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0729 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1642 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 190 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5826 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 198 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231730 -4.0229775 -4.0228012 -4.0226196 -2.1131873 :EIG00006: -2.1122702 -2.1121724 -2.1109989 -2.1011330 -2.1008953 :EIG00011: -2.1000476 -2.0998067 -2.0971956 -2.0966408 -2.0955968 :EIG00016: -2.0952945 -1.6363046 -1.6316660 -1.6275858 -1.6243090 :EIG00021: -0.7222724 -0.6817711 -0.6774261 -0.6646058 -0.6566805 :EIG00026: -0.6531794 -0.6303764 -0.6300799 -0.6255999 -0.6223501 :EIG00031: -0.6103092 -0.6080615 -0.4456143 -0.4409468 -0.4369603 :EIG00036: -0.4337219 -0.4213626 -0.4149805 -0.4122306 -0.4094119 :EIG00041: -0.4071701 -0.3813015 -0.3612289 -0.3586017 0.2400246 :EIG00046: 0.2597988 0.2707805 0.2765032 0.3162553 0.3192161 :EIG00051: 0.3225327 0.3490708 0.3503769 0.3521741 0.3617757 :EIG00056: 0.3690557 0.3768904 0.3776204 0.3837374 0.3847666 :EIG00061: 0.3890284 0.3955855 0.4069609 0.4268501 0.4323929 :EIG00066: 0.4506549 0.4594748 0.4722665 0.4788774 0.4811071 :EIG00071: 0.4989386 0.5095368 0.5148424 0.5163441 0.5196825 :EIG00076: 0.5272054 0.5413087 0.5505721 0.5530535 0.5584903 :EIG00081: 0.7169339 0.7285022 0.7307341 0.7433392 0.8042553 :EIG00086: 0.8045973 0.8206697 0.8292833 0.8366411 0.8401711 :EIG00091: 0.8504283 0.8515397 0.8998085 0.9049160 0.9067971 :EIG00096: 0.9137319 0.9151509 0.9202305 0.9218408 0.9252995 :EIG00101: 0.9291819 0.9310200 0.9320345 0.9331615 0.9342102 :EIG00106: 0.9374615 0.9387793 0.9388812 0.9394492 0.9406924 :EIG00111: 0.9432714 0.9444919 0.9455372 0.9482490 0.9486965 :EIG00116: 0.9500324 0.9514640 0.9528040 0.9547964 0.9554320 :EIG00121: 0.9561920 0.9591428 0.9597378 0.9622201 0.9711745 :EIG00126: 0.9938352 1.0070600 1.0138175 1.0160835 1.0207973 :EIG00131: 1.0487462 1.0756927 1.0830385 1.0981923 1.0992174 :EIG00136: 1.1002652 1.1064593 1.1134138 1.1191550 1.1340687 :EIG00141: 1.1368050 1.1606821 1.1945229 1.1992672 1.2132276 :EIG00146: 1.2257901 1.2284430 1.2356906 1.2441972 1.3783947 :EIG00151: 1.4539107 1.4625742 1.5238141 1.5532387 1.5911104 :EIG00156: 1.6538892 1.6833837 1.6873601 1.6936961 1.7096902 :EIG00161: 1.7201361 1.7326178 1.7493056 1.7607738 1.7721146 :EIG00166: 1.7730303 1.7887129 1.8137110 1.8147817 1.8312970 :EIG00171: 1.8376221 1.8765383 1.8910116 1.9086652 1.9132278 :EIG00176: 1.9480720 1.9627283 1.9673783 1.9980566 2.0057353 :EIG00181: 2.0507112 2.0674417 2.0758229 2.1087451 2.1123471 :EIG00186: 2.1400324 2.1451858 2.1518098 2.1596199 2.2358422 :EIG00191: 2.2457281 2.2485510 2.2676959 2.2740781 2.2902881 :EIG00196: 2.3013794 2.3063750 2.3249362 2.3276044 2.4013797 :EIG00201: 2.4090218 2.4189123 2.4373956 2.4659071 2.4814665 :EIG00206: 2.4943079 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4114 0.0330 1.9981 1.9986 1.9984 0.5218 0.4251 0.5000 0.3748 0.5897 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9962 -3.9858 5.8434 -2.0891 0.0505 -0.5892 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3666 2.3609 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12935 -1.24598 0.19312 -1.32248 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3785 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4585 0.3628 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92124 9.28302 1.90307 3.01817 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641770 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9346 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3933 3.8930 0.4085 0.0114 0.6075 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.41084 -0.22517 -0.76151 3.17235 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636488 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48225 -0.60847 -1.50656 1.02430 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931549 :SUM : SUM OF EIGENVALUES = -85.007834091 :XSUM : SUM OF EIGENVALUES = -118.387150585 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1034583924 Phidc= 30.5153681292 Eimp-TrlogGimp= -2.90063936551 Tr(Sigma*G)/2-Phidc= -19.4119097369 = 16.8349800946 sum_i Sigma_oo(i)*n(i)/2= 17.4448668634 *n/2= 17.5332974414 :EORB -5.70699670012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077360614 Ry :2S 001: 2S -43.155304341 Ry :2PP001: 2P* -36.189981158 Ry :2P 001: 2P -35.668323771 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.453929600 0.319665126 -0.322282933 0.000000000 :1S 002: 1S -2844.592364597 Ry :2S 002: 2S -451.577987380 Ry :2PP002: 2P* -425.792092700 Ry :2P 002: 2P -395.426817295 Ry :3S 002: 3S -95.583375393 Ry :3PP002: 3P* -84.717390345 Ry :3P 002: 3P -78.798911797 Ry :3DD002: 3D* -59.777090928 Ry :3D 002: 3D -58.510936488 Ry :4S 002: 4S -18.288190378 Ry :4PP002: 4P* -14.291255964 Ry :4P 002: 4P -13.033345885 Ry :4DD002: 4D* -6.484587939 Ry :4D 002: 4D -6.266416456 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.476705504 31.352367548 -16.601978272 0.000000000 :1S 003: 1S -36.456900507 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.244290286 -15.867233140 -28.406791484 -25.345149264 :1S 004: 1S -36.455182147 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846930 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217646 0.000000 9866.113542 9983.331187 :RTO002: 2 491.757404 0.000000 537553.463611 538045.221015 :RTO003: 3 14.967797 0.000000 304.062646 319.030442 :RTO004: 4 14.962354 0.000000 304.064462 319.026816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2423519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5333658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227540 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417701 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6364881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92582 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3234661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315508 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226725 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418127 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016920 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000661 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000563 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000834 :DIS : CHARGE DISTANCE ( 0.0016920 for atom 1 spin 1) 0.0003962 :BIG check (qbig,qrms,qtot) 0.564D-03 0.537D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51094 DISTAN 2.893E-02 % :CHARG: CLM CHARGE /ATOM 91.50192 DISTAN 1.419E-03 % Step History 1 1.4308E-01 8.9227E-01 2.0065E-02 1.0000E+00 2 1.3110E-01 1.1362E+00 1.2045E-02 1.0000E+00 3 1.1771E-01 8.6029E-01 8.6879E-03 1.0000E+00 4 1.1945E-01 9.7339E-01 1.2626E-02 1.0000E+00 5 1.2144E-01 1.0741E+00 1.3890E-02 1.0000E+00 6 1.1852E-01 1.3262E+00 1.9298E-02 1.0000E+00 7 1.0072E-01 1.0448E+00 2.1091E-02 1.0000E+00 8 9.0440E-02 1.0448E+00 2.0148E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 69 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.846326E+00 0.000000E+00 4.229789E-01 6.914044E+00 9.783172E+00 0.000000E+00 2 3.358790E-01 0.000000E+00 3.970990E-01 9.480665E-01 1.252540E+00 0.000000E+00 3 7.441344E-02 0.000000E+00 4.569246E-01 1.337616E-01 2.167548E-01 0.000000E+00 4 6.865870E-04 0.000000E+00 4.441699E-01 1.980768E-03 2.407201E-03 0.000000E+00 5 -1.477588E-04 2.103715E-05 4.254826E-01 1.322175E-03 1.041859E-03 4.662287E-04 6 -1.477588E-04 -2.103715E-05 4.342203E-01 7.771442E-04 1.041859E-03 -4.662287E-04 7 1.166146E-05 0.000000E+00 3.940598E-01 3.134097E-05 4.346609E-05 0.000000E+00 8 3.779877E-07 0.000000E+00 2.820864E-01 1.663443E-05 2.014838E-05 0.000000E+00 :INFO : / 0.201D+01 0.243D+01 :INFO : Ratio Explained 4.892E-06 Expected diagonalization 2.7809E-05 2.5000E-04 :INFO : Singular value 9.835E+00 Weight 1.000E+00 Projections -1.367E-02 -2.759E-03 :INFO : Singular value 1.249E+00 Weight 1.000E+00 Projections -1.760E-02 3.700E-04 :INFO : Singular value 2.165E-01 Weight 1.000E+00 Projections 2.153E-02 7.274E-03 :INFO : Singular value 2.635E-03 Weight 9.911E-01 Projections 2.102E-02 2.299E-02 :INFO : Singular value 1.528E-03 Weight 9.739E-01 Projections -9.961E-03 -1.216E-03 :INFO : Singular value 7.826E-04 Weight 9.074E-01 Projections 4.817E-04 -3.056E-02 :INFO : Singular value 4.380E-05 Weight 2.978E-02 Projections 1.394E-03 -2.536E-03 :INFO : Singular value 1.989E-05 Weight 6.288E-03 Projections -5.320E-03 5.297E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 29.43 4.690E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 33.46 2.346E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.84 :INFO : Bounds 0.872D-01 0.200D+00 0.132D+01 0.872D-01 :DIRM : MEMORY 8/8 RESCALE 4.39 RED 0.968 PRED 0.020 NEXT 0.114 COND 1.23E+00 :INFOA : Angle MSEC to MSR1 Full 4.28 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.081E-03 |PRATT|= 5.723E-03 ANGLE= 5.2 DEGREES :DIRQ : |MSR1|= 3.257E-03 |PRATT|= 5.193E-03 ANGLE= 33.7 DEGREES :DIR : |MSR1|= 5.221E-03 |PRATT|= 7.728E-03 ANGLE= 22.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.087 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3190366 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320785 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230025 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419146 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366227 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77646787 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.793 -0.670 -5.754 0.000 partial forces :FOR003: 3.ATOM 22.983 -22.496 4.703 0.000 partial forces :FOR004: 4.ATOM 21.763 11.147 14.558 11.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.754 0.000 -0.670 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.496 partial forces :FCA004: 4.ATOM 11.147 14.558 11.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753600490 0.000000000 -0.670469016 partial forces :FGL003: 3.ATOM 4.703280159 0.000000000 -22.496284084 partial forces :FGL004: 4.ATOM 11.146608780 14.557533700 11.723471169 partial forces ------- LaVO3.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24372E+00 :EFG001: EFG = 2.02035 *10**21 V / m**2 V20 TOT/SRF= -1.15071 -0.02576 V22 TOT/SRF= 0.46686 0.00625 V22M TOT/SRF= -1.27258 -0.04743 V21 TOT/SRF= -0.43363 -0.00659 V21M TOT/SRF= -0.55363 -0.00494 1.13122 -1.27258 -0.43363 2.02035 0.00000 0.00000 -1.27258 0.19751 -0.55363 0.00000 -0.23898 0.00000 -0.43363 -0.55363 -1.32873 0.00000 0.00000 -1.78137 MAIN DIRECTIONS OF THE EFG 1.0000 0.6821 0.3771 -0.6936 1.0000 0.5223 -0.0148 -0.7794 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76342 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41589 *10**21 V / m**2 V20 TOT/SRF= 2.61642 0.00735 V22 TOT/SRF= -3.41846 -0.01250 V22M TOT/SRF= 9.29672 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92906 9.29672 0.00000 -11.41589 0.00000 0.00000 9.29672 1.90787 0.00000 0.00000 8.39471 0.00000 0.00000 0.00000 3.02119 0.00000 0.00000 3.02119 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47071 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96723 *10**21 V / m**2 V20 TOT/SRF= 3.43572 0.62780 V22 TOT/SRF= -0.70805 0.09523 V22M TOT/SRF= -0.30534 -0.07250 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69166 -0.30534 0.00000 -2.75469 0.00000 0.00000 -0.30534 -1.27557 0.00000 0.00000 -1.21253 0.00000 0.00000 0.00000 3.96723 0.00000 0.00000 3.96723 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38872 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.81230 *10**21 V / m**2 V20 TOT/SRF= 1.06776 0.16540 V22 TOT/SRF= 1.30250 0.27919 V22M TOT/SRF= -0.53010 0.06380 V21 TOT/SRF= -2.82845 -0.53494 V21M TOT/SRF= -0.81848 0.01564 0.68603 -0.53010 -2.82845 3.81230 0.00000 0.00000 -0.53010 -1.91897 -0.81848 0.00000 -2.84819 0.00000 -2.82845 -0.81848 1.23295 0.00000 0.00000 -0.96411 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49421 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.172633894 -1.045587797 -5.065855067 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.797907201 -53.727404654 21.306432503 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.711292515 26.942515904 42.861530728 37.009407308 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457298E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457298E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186871E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186871E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5230942E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5230942E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191371E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191371E-03 :DEN : DENSITY INTEGRAL = -30184.34176253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92822 -0.92822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82707 -0.92822 -0.89885 v5,v5c,v5x -1.82707 -0.92822 -0.89885 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93088 v5,v5c,v5x -1.22122 -0.29033 -0.93088 :VZERX:v0,v0c,v0x -1.87912 -0.96763 -0.91149 v5,v5c,v5x -1.87912 -0.96763 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228886 -4.0226931 -4.0225168 -4.0223351 -2.1130019 :EIG00006: -2.1120842 -2.1119852 -2.1108124 -2.1008501 -2.1006129 :EIG00011: -2.0997610 -2.0995236 -2.0968727 -2.0963198 -2.0952720 :EIG00016: -2.0949690 -1.6363444 -1.6317050 -1.6276245 -1.6243473 :EIG00021: -0.7223498 -0.6818420 -0.6774965 -0.6646792 -0.6567483 :EIG00026: -0.6532489 -0.6304522 -0.6301553 -0.6256667 -0.6224246 :EIG00031: -0.6103753 -0.6081399 -0.4456745 -0.4410061 -0.4370176 :EIG00036: -0.4337792 -0.4214186 -0.4150352 -0.4122870 -0.4094661 :EIG00041: -0.4072261 -0.3813608 -0.3612851 -0.3586576 0.2399860 :EIG00046: 0.2597648 0.2707192 0.2764870 0.3162702 0.3192291 :EIG00051: 0.3225457 0.3490114 0.3503089 0.3521003 0.3617218 :EIG00056: 0.3690088 0.3768421 0.3775696 0.3836899 0.3847077 :EIG00061: 0.3889693 0.3955208 0.4068858 0.4268043 0.4323554 :EIG00066: 0.4505889 0.4593957 0.4721839 0.4788042 0.4810234 :EIG00071: 0.4988584 0.5094552 0.5147662 0.5162730 0.5196134 :EIG00076: 0.5271255 0.5412272 0.5504965 0.5529809 0.5584222 :EIG00081: 0.7170468 0.7286746 0.7308924 0.7435213 0.8044175 :EIG00086: 0.8047422 0.8207912 0.8294648 0.8368339 0.8403622 :EIG00091: 0.8505424 0.8516942 0.8999431 0.9051168 0.9069496 :EIG00096: 0.9137118 0.9151733 0.9202158 0.9218404 0.9252819 :EIG00101: 0.9292036 0.9310480 0.9320769 0.9331556 0.9342048 :EIG00106: 0.9374564 0.9387768 0.9388840 0.9394484 0.9406807 :EIG00111: 0.9433001 0.9444979 0.9455373 0.9482463 0.9486956 :EIG00116: 0.9500229 0.9514577 0.9527982 0.9547886 0.9554275 :EIG00121: 0.9561871 0.9591378 0.9597256 0.9622114 0.9711397 :EIG00126: 0.9937947 1.0072011 1.0137555 1.0160249 1.0207376 :EIG00131: 1.0486657 1.0757489 1.0829930 1.0982348 1.0992357 :EIG00136: 1.1002725 1.1064311 1.1133912 1.1190981 1.1341269 :EIG00141: 1.1368154 1.1606575 1.1944466 1.1991891 1.2131529 :EIG00146: 1.2257134 1.2283740 1.2356211 1.2441204 1.3783251 :EIG00151: 1.4538372 1.4624932 1.5237410 1.5531688 1.5910384 :EIG00156: 1.6538779 1.6833317 1.6872824 1.6936176 1.7096468 :EIG00161: 1.7200956 1.7325388 1.7492338 1.7607332 1.7720808 :EIG00166: 1.7729813 1.7886744 1.8136452 1.8147141 1.8312506 :EIG00171: 1.8375806 1.8764815 1.8909604 1.9086219 1.9131902 :EIG00176: 1.9480052 1.9626794 1.9673179 1.9979806 2.0056631 :EIG00181: 2.0506736 2.0673999 2.0757562 2.1087121 2.1123317 :EIG00186: 2.1399601 2.1451628 2.1517734 2.1595758 2.2357761 :EIG00191: 2.2456591 2.2484907 2.2676398 2.2740107 2.2902237 :EIG00196: 2.3013117 2.3063117 2.3248612 2.3275299 2.4013186 :EIG00201: 2.4089629 2.4188495 2.4373436 2.4658290 2.4814004 :EIG00206: 2.4942469 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532035 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4102 0.0330 1.9981 1.9986 1.9984 0.5215 0.4249 0.4998 0.3746 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3476 0.1517 0.3667 2.3596 0.6603 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12497 -1.23939 0.19173 -1.31670 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8848 -1.6210 4.9491 -0.4329 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4553 0.2947 0.4584 0.3628 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92272 9.28305 1.90379 3.01893 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3932 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40848 -0.22532 -0.75827 3.16674 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636681 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3879 3.8931 0.4115 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48054 -0.60862 -1.50374 1.02320 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.928294 :SUM : SUM OF EIGENVALUES = -85.008026526 :XSUM : SUM OF EIGENVALUES = -118.387359183 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1034583924 Phidc= 30.5153681292 Eimp-TrlogGimp= -2.90063936551 Tr(Sigma*G)/2-Phidc= -19.4119097369 = 16.8349800946 sum_i Sigma_oo(i)*n(i)/2= 17.4448668634 *n/2= 17.5332974414 :EORB -5.70699670012 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077051642 Ry :2S 001: 2S -43.154940425 Ry :2PP001: 2P* -36.189622430 Ry :2P 001: 2P -35.667964704 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.726687384 0.362104540 -0.630043535 0.000000000 :1S 002: 1S -2844.592296009 Ry :2S 002: 2S -451.577926597 Ry :2PP002: 2P* -425.792029840 Ry :2P 002: 2P -395.426755076 Ry :3S 002: 3S -95.583326228 Ry :3PP002: 3P* -84.717340525 Ry :3P 002: 3P -78.798862651 Ry :3DD002: 3D* -59.777040405 Ry :3D 002: 3D -58.510886189 Ry :4S 002: 4S -18.288163400 Ry :4PP002: 4P* -14.291230189 Ry :4P 002: 4P -13.033321764 Ry :4DD002: 4D* -6.484567577 Ry :4D 002: 4D -6.266396703 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.420354504 31.273221701 -16.630908502 0.000000000 :1S 003: 1S -36.456931810 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.162556860 -15.822144346 -28.344988459 -25.309631858 :1S 004: 1S -36.455252066 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846920 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215243 0.000000 9866.114147 9983.329391 :RTO002: 2 491.744972 0.000000 537553.459210 538045.204182 :RTO003: 3 14.967646 0.000000 304.062619 319.030265 :RTO004: 4 14.962633 0.000000 304.064474 319.027107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2428181 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226441 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418731 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366807 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92247 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3190366 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320785 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230025 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419146 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366227 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000630 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000734 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001032 :DIS : CHARGE DISTANCE ( 0.0003148 for atom 2 spin 1) 0.0001315 :BIG check (qbig,qrms,qtot) 0.105D-03 0.114D-03 0.132D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51003 DISTAN 5.398E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.954E-04 % Step History 1 1.3110E-01 1.1362E+00 1.2045E-02 1.0000E+00 2 1.1771E-01 8.6029E-01 8.6879E-03 1.0000E+00 3 1.1945E-01 9.7339E-01 1.2626E-02 1.0000E+00 4 1.2144E-01 1.0741E+00 1.3890E-02 1.0000E+00 5 1.1852E-01 1.3262E+00 1.9298E-02 1.0000E+00 6 1.0072E-01 1.0448E+00 2.1091E-02 1.0000E+00 7 9.0440E-02 9.6751E-01 2.0148E-02 1.0000E+00 8 8.7166E-02 9.6751E-01 1.1392E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 70 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.823751E+00 0.000000E+00 6.577275E-01 7.961730E+00 1.278327E+01 0.000000E+00 2 2.203007E-02 0.000000E+00 5.988292E-01 3.652088E-02 6.077393E-02 0.000000E+00 3 4.859338E-04 0.000000E+00 6.361489E-01 1.472904E-03 1.955511E-03 0.000000E+00 4 5.457933E-05 0.000000E+00 6.459788E-01 2.018359E-04 2.295353E-04 0.000000E+00 5 -1.310449E-05 0.000000E+00 6.235545E-01 3.690288E-05 3.469300E-05 0.000000E+00 6 -1.594528E-06 0.000000E+00 5.564154E-01 2.964087E-05 3.341461E-05 0.000000E+00 7 1.211816E-06 0.000000E+00 5.598156E-01 1.267947E-06 1.004346E-05 0.000000E+00 8 5.820065E-08 0.000000E+00 5.678378E-01 6.846665E-06 1.574154E-06 0.000000E+00 :INFO : / 0.153D+01 0.165D+01 :INFO : Ratio Explained 4.670E-06 Expected diagonalization 1.2446E-06 4.1615E-03 :INFO : Singular value 1.278E+01 Weight 1.000E+00 Projections -6.658E-04 -2.577E-04 :INFO : Singular value 6.078E-02 Weight 9.953E-01 Projections 1.772E-04 -1.820E-03 :INFO : Singular value 1.963E-03 Weight 1.821E-01 Projections -3.652E-04 -3.386E-04 :INFO : Singular value 2.401E-04 Weight 3.318E-03 Projections -7.000E-04 1.627E-04 :INFO : Singular value 4.063E-05 Weight 9.533E-05 Projections -3.047E-04 2.769E-06 :INFO : Singular value 3.043E-05 Weight 5.348E-05 Projections 7.087E-04 -4.238E-06 :INFO : Singular value 9.090E-06 Weight 4.771E-06 Projections 9.691E-04 -2.320E-07 :INFO : Singular value 1.552E-06 Weight 1.391E-07 Projections 9.424E-04 -1.525E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 37.22 5.333E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 39.01 3.227E-01 :INFOA : Angle MSEC to MSR1 Cauchy 0.97 :INFO : Bounds 0.106D+00 0.200D+00 0.203D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.21 RED 0.165 PRED 0.114 NEXT 0.739 COND 1.60E+00 :INFOA : Angle MSEC to MSR1 Full 13.01 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.446E-04 |PRATT|= 1.024E-03 ANGLE= 15.7 DEGREES :DIRQ : |MSR1|= 1.806E-04 |PRATT|= 7.151E-04 ANGLE= 75.4 DEGREES :DIR : |MSR1|= 3.890E-04 |PRATT|= 1.249E-03 ANGLE= 40.0 DEGREES :MIX : MSR1 REGULARIZATION: 4.16E-03 GREED: 0.106 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3193974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229541 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419055 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77867581 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.737 -0.683 -5.696 0.000 partial forces :FOR003: 3.ATOM 22.936 -22.454 4.676 0.000 partial forces :FOR004: 4.ATOM 21.709 11.120 14.517 11.700 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.696 0.000 -0.683 partial forces :FCA003: 3.ATOM 4.676 0.000 -22.454 partial forces :FCA004: 4.ATOM 11.120 14.517 11.700 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.695898602 0.000000000 -0.683483257 partial forces :FGL003: 3.ATOM 4.675524001 0.000000000 -22.454182953 partial forces :FGL004: 4.ATOM 11.120371558 14.516542269 11.699775450 partial forces ------- LaVO3.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24372E+00 :EFG001: EFG = 2.02003 *10**21 V / m**2 V20 TOT/SRF= -1.15056 -0.02576 V22 TOT/SRF= 0.46682 0.00625 V22M TOT/SRF= -1.27236 -0.04743 V21 TOT/SRF= -0.43360 -0.00659 V21M TOT/SRF= -0.55357 -0.00494 1.13109 -1.27236 -0.43360 2.02003 0.00000 0.00000 -1.27236 0.19746 -0.55357 0.00000 -0.23889 0.00000 -0.43360 -0.55357 -1.32855 0.00000 0.00000 -1.78114 MAIN DIRECTIONS OF THE EFG 1.0000 0.6821 0.3771 -0.6936 1.0000 0.5223 -0.0148 -0.7794 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76348 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28853E+00 :EFG002: EFG = -11.41594 *10**21 V / m**2 V20 TOT/SRF= 2.61645 0.00735 V22 TOT/SRF= -3.41849 -0.01250 V22M TOT/SRF= 9.29674 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92910 9.29674 0.00000 -11.41594 0.00000 0.00000 9.29674 1.90788 0.00000 0.00000 8.39472 0.00000 0.00000 0.00000 3.02121 0.00000 0.00000 3.02121 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47070 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96805 *10**21 V / m**2 V20 TOT/SRF= 3.43644 0.62781 V22 TOT/SRF= -0.70804 0.09524 V22M TOT/SRF= -0.30535 -0.07250 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69206 -0.30535 0.00000 -2.75510 0.00000 0.00000 -0.30535 -1.27599 0.00000 0.00000 -1.21295 0.00000 0.00000 0.00000 3.96805 0.00000 0.00000 3.96805 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38864 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.81313 *10**21 V / m**2 V20 TOT/SRF= 1.06794 0.16541 V22 TOT/SRF= 1.30280 0.27920 V22M TOT/SRF= -0.53009 0.06380 V21 TOT/SRF= -2.82909 -0.53495 V21M TOT/SRF= -0.81846 0.01564 0.68622 -0.53009 -2.82909 3.81313 0.00000 0.00000 -0.53009 -1.91937 -0.81846 0.00000 -0.96455 0.00000 -2.82909 -0.81846 1.23315 0.00000 0.00000 -2.84858 MAIN DIRECTIONS OF THE EFG -0.8946 -0.7954 0.6972 -0.0601 1.0000 1.0000 1.0000 -0.6515 0.6838 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49409 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.229719235 -1.000730417 -5.133079184 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.800850165 -53.728831574 21.310817382 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.716436954 26.945295708 42.864911538 37.012185321 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457287E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457287E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187027E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187027E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5230922E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5230922E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191308E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191308E-03 :DEN : DENSITY INTEGRAL = -30184.33707232 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92824 -0.92824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82709 -0.92824 -0.89885 v5,v5c,v5x -1.82709 -0.92824 -0.89885 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87914 -0.96765 -0.91149 v5,v5c,v5x -1.87914 -0.96765 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 210 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228965 -4.0227010 -4.0225247 -4.0223431 -2.1130082 :EIG00006: -2.1120905 -2.1119916 -2.1108188 -2.1008574 -2.1006202 :EIG00011: -2.0997683 -2.0995310 -2.0968801 -2.0963272 -2.0952794 :EIG00016: -2.0949764 -1.6363533 -1.6317140 -1.6276337 -1.6243566 :EIG00021: -0.7223384 -0.6818327 -0.6774881 -0.6646705 -0.6567424 :EIG00026: -0.6532420 -0.6304396 -0.6301429 -0.6256594 -0.6224118 :EIG00031: -0.6103673 -0.6081250 -0.4456767 -0.4410097 -0.4370221 :EIG00036: -0.4337839 -0.4214238 -0.4150396 -0.4122907 -0.4094706 :EIG00041: -0.4072297 -0.3813620 -0.3612867 -0.3586592 0.2399946 :EIG00046: 0.2597752 0.2707304 0.2764908 0.3162743 0.3192378 :EIG00051: 0.3225543 0.3490227 0.3503189 0.3521127 0.3617320 :EIG00056: 0.3690160 0.3768485 0.3775775 0.3836988 0.3847173 :EIG00061: 0.3889797 0.3955305 0.4068969 0.4268086 0.4323601 :EIG00066: 0.4505968 0.4594048 0.4721939 0.4788106 0.4810347 :EIG00071: 0.4988673 0.5094655 0.5147755 0.5162863 0.5196269 :EIG00076: 0.5271392 0.5412396 0.5505081 0.5529917 0.5584337 :EIG00081: 0.7170452 0.7286721 0.7308906 0.7435187 0.8044145 :EIG00086: 0.8047402 0.8207882 0.8294628 0.8368302 0.8403587 :EIG00091: 0.8505389 0.8516920 0.8999391 0.9051134 0.9069442 :EIG00096: 0.9137066 0.9151659 0.9202014 0.9218264 0.9252688 :EIG00101: 0.9291915 0.9310360 0.9320658 0.9331408 0.9341888 :EIG00106: 0.9374409 0.9387631 0.9388689 0.9394330 0.9406659 :EIG00111: 0.9432863 0.9444819 0.9455214 0.9482305 0.9486803 :EIG00116: 0.9500077 0.9514433 0.9527819 0.9547736 0.9554116 :EIG00121: 0.9561715 0.9591233 0.9597110 0.9621962 0.9711311 :EIG00126: 0.9937896 1.0071976 1.0137558 1.0160238 1.0207396 :EIG00131: 1.0486670 1.0757471 1.0829963 1.0982354 1.0992371 :EIG00136: 1.1002739 1.1064333 1.1133920 1.1191008 1.1341258 :EIG00141: 1.1368161 1.1606575 1.1944466 1.1991889 1.2131559 :EIG00146: 1.2257162 1.2283761 1.2356233 1.2441208 1.3783315 :EIG00151: 1.4538430 1.4624993 1.5237468 1.5531745 1.5910441 :EIG00156: 1.6538830 1.6833372 1.6872898 1.6936236 1.7096525 :EIG00161: 1.7201014 1.7325448 1.7492394 1.7607404 1.7720885 :EIG00166: 1.7729869 1.7886799 1.8136507 1.8147204 1.8312557 :EIG00171: 1.8375850 1.8764865 1.8909647 1.9086255 1.9131952 :EIG00176: 1.9480106 1.9626853 1.9673247 1.9979882 2.0056702 :EIG00181: 2.0506790 2.0674048 2.0757613 2.1087165 2.1123363 :EIG00186: 2.1399640 2.1451668 2.1517775 2.1595802 2.2357806 :EIG00191: 2.2456632 2.2484959 2.2676449 2.2740155 2.2902293 :EIG00196: 2.3013182 2.3063171 2.3248683 2.3275359 2.4013247 :EIG00201: 2.4089693 2.4188559 2.4373500 2.4658348 2.4814082 :EIG00206: 2.4942535 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532967 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4111 0.0330 1.9981 1.9986 1.9984 0.5216 0.4249 0.5007 0.3746 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3480 0.1517 0.3662 2.3606 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11035 -1.21864 0.18843 -1.29878 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724307 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0706 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2947 0.4584 0.3628 0.4338 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92291 9.28261 1.90403 3.01888 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6077 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40644 -0.22385 -0.76099 3.16743 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636628 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4115 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48079 -0.60720 -1.50423 1.02344 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.932621 :SUM : SUM OF EIGENVALUES = -85.004104749 :XSUM : SUM OF EIGENVALUES = -118.384697612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1017646502 Phidc= 30.5087037795 Eimp-TrlogGimp= -2.90293401262 Tr(Sigma*G)/2-Phidc= -19.4069391293 = 16.8342565746 sum_i Sigma_oo(i)*n(i)/2= 17.4433610214 *n/2= 17.5287149209 :EORB -5.70553536832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077052076 Ry :2S 001: 2S -43.154946881 Ry :2PP001: 2P* -36.189628176 Ry :2P 001: 2P -35.667970502 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.656806651 0.324897756 -0.570820835 0.000000000 :1S 002: 1S -2844.592333926 Ry :2S 002: 2S -451.577961871 Ry :2PP002: 2P* -425.792065667 Ry :2P 002: 2P -395.426790712 Ry :3S 002: 3S -95.583357421 Ry :3PP002: 3P* -84.717371936 Ry :3P 002: 3P -78.798893827 Ry :3DD002: 3D* -59.777072124 Ry :3D 002: 3D -58.510917829 Ry :4S 002: 4S -18.288188056 Ry :4PP002: 4P* -14.291254520 Ry :4P 002: 4P -13.033345655 Ry :4DD002: 4D* -6.484590464 Ry :4D 002: 4D -6.266419429 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.426784503 31.281327779 -16.629359356 0.000000000 :1S 003: 1S -36.456931623 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.171595917 -15.826373110 -28.351896683 -25.313952260 :1S 004: 1S -36.455230443 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846922 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215420 0.000000 9866.114061 9983.329482 :RTO002: 2 491.746338 0.000000 537553.460689 538045.207028 :RTO003: 3 14.967844 0.000000 304.062624 319.030468 :RTO004: 4 14.962353 0.000000 304.064466 319.026819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2434387 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5329670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227762 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419083 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366284 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92707 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3193974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229541 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419055 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008641 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002167 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000598 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000469 :DIS : CHARGE DISTANCE ( 0.0008641 for atom 1 spin 1) 0.0002469 :BIG check (qbig,qrms,qtot) 0.288D-03 0.283D-03 0.247D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51012 DISTAN 1.355E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.050E-03 % Step History 1 1.1771E-01 8.6029E-01 8.6879E-03 1.0000E+00 2 1.1945E-01 9.7339E-01 1.2626E-02 1.0000E+00 3 1.2144E-01 1.0741E+00 1.3890E-02 1.0000E+00 4 1.1852E-01 1.3262E+00 1.9298E-02 1.0000E+00 5 1.0072E-01 1.0448E+00 2.1091E-02 1.0000E+00 6 9.0440E-02 9.6751E-01 2.0148E-02 1.0000E+00 7 8.7166E-02 1.6526E-01 1.1392E-01 1.0000E+00 8 1.0633E-01 1.6526E-01 7.3908E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 71 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.545264E+00 0.000000E+00 5.111369E-01 6.978517E+00 1.044408E+01 0.000000E+00 2 9.222690E-02 0.000000E+00 4.739808E-01 1.017918E+00 1.189443E+00 0.000000E+00 3 6.956929E-04 2.174915E-04 4.658299E-01 2.044396E-03 3.300929E-03 0.000000E+00 4 6.956929E-04 -2.174915E-04 4.848193E-01 1.367628E-03 1.923522E-03 0.000000E+00 5 1.505738E-05 0.000000E+00 5.446207E-01 1.117028E-04 1.030727E-04 0.000000E+00 6 -5.475568E-06 0.000000E+00 5.558710E-01 3.227341E-05 2.158182E-05 0.000000E+00 7 -5.691504E-07 0.000000E+00 5.526350E-01 7.609897E-06 1.397969E-05 0.000000E+00 8 2.094502E-07 0.000000E+00 4.999783E-02 1.283903E-06 1.711562E-06 0.000000E+00 :INFO : / 0.174D+01 0.197D+01 :INFO : Ratio Explained 6.807E-07 Expected diagonalization 1.9965E-06 2.8625E-04 :INFO : Singular value 1.045E+01 Weight 1.000E+00 Projections 2.135E-03 -5.029E-04 :INFO : Singular value 1.190E+00 Weight 1.000E+00 Projections 1.243E-02 -4.046E-03 :INFO : Singular value 3.311E-03 Weight 9.926E-01 Projections 3.889E-03 -1.067E-02 :INFO : Singular value 1.927E-03 Weight 9.784E-01 Projections 1.679E-03 -1.400E-02 :INFO : Singular value 1.047E-04 Weight 1.181E-01 Projections -1.130E-02 6.981E-04 :INFO : Singular value 2.804E-05 Weight 9.505E-03 Projections -2.778E-03 3.563E-04 :INFO : Singular value 1.073E-05 Weight 1.402E-03 Projections -3.464E-03 6.411E-05 :INFO : Singular value 1.679E-06 Weight 3.439E-05 Projections -1.679E-03 -3.102E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 105.21 2.755E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 16.58 1.294E+00 :INFOA : Angle MSEC to MSR1 Cauchy -0.08 :INFO : Bounds 0.856D-01 0.200D+00 0.248D+01 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 4.32 RED 3.666 PRED 0.739 NEXT 0.060 COND 1.31E+00 :INFOA : Angle MSEC to MSR1 Full 1.73 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.916E-04 |PRATT|= 2.641E-03 ANGLE= 59.9 DEGREES :DIRQ : |MSR1|= 1.928E-03 |PRATT|= 3.844E-03 ANGLE= 28.5 DEGREES :DIR : |MSR1|= 2.017E-03 |PRATT|= 4.663E-03 ANGLE= 39.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.86E-04 GREED: 0.086 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3196676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228098 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418849 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366206 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77384349 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.744 -0.676 -5.704 0.000 partial forces :FOR003: 3.ATOM 22.930 -22.448 4.681 0.000 partial forces :FOR004: 4.ATOM 21.705 11.119 14.513 11.698 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.704 0.000 -0.676 partial forces :FCA003: 3.ATOM 4.681 0.000 -22.448 partial forces :FCA004: 4.ATOM 11.119 14.513 11.698 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.703900019 0.000000000 -0.675832661 partial forces :FGL003: 3.ATOM 4.681458026 0.000000000 -22.447503795 partial forces :FGL004: 4.ATOM 11.118922598 14.513014855 11.698233061 partial forces ------- LaVO3.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24379E+00 :EFG001: EFG = 2.00689 *10**21 V / m**2 V20 TOT/SRF= -1.14383 -0.02562 V22 TOT/SRF= 0.46448 0.00619 V22M TOT/SRF= -1.26335 -0.04724 V21 TOT/SRF= -0.43130 -0.00654 V21M TOT/SRF= -0.55131 -0.00489 1.12487 -1.26335 -0.43130 2.00689 0.00000 0.00000 -1.26335 0.19591 -0.55131 0.00000 -0.23571 0.00000 -0.43130 -0.55131 -1.32078 0.00000 0.00000 -1.77118 MAIN DIRECTIONS OF THE EFG 1.0000 0.6816 0.3767 -0.6931 1.0000 0.5222 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76510 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28848E+00 :EFG002: EFG = -11.41564 *10**21 V / m**2 V20 TOT/SRF= 2.61613 0.00735 V22 TOT/SRF= -3.41722 -0.01249 V22M TOT/SRF= 9.29709 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92765 9.29709 0.00000 -11.41564 0.00000 0.00000 9.29709 1.90680 0.00000 0.00000 8.39479 0.00000 0.00000 0.00000 3.02084 0.00000 0.00000 3.02084 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96347 *10**21 V / m**2 V20 TOT/SRF= 3.43246 0.62767 V22 TOT/SRF= -0.70860 0.09525 V22M TOT/SRF= -0.30568 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69034 -0.30568 0.00000 -2.75346 0.00000 0.00000 -0.30568 -1.27313 0.00000 0.00000 -1.21001 0.00000 0.00000 0.00000 3.96347 0.00000 0.00000 3.96347 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38942 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.80875 *10**21 V / m**2 V20 TOT/SRF= 1.06678 0.16534 V22 TOT/SRF= 1.30118 0.27918 V22M TOT/SRF= -0.53048 0.06379 V21 TOT/SRF= -2.82584 -0.53486 V21M TOT/SRF= -0.81875 0.01566 0.68528 -0.53048 -2.82584 3.80875 0.00000 0.00000 -0.53048 -1.91709 -0.81875 0.00000 -2.84687 0.00000 -2.82584 -0.81875 1.23182 0.00000 0.00000 -0.96188 MAIN DIRECTIONS OF THE EFG -0.8945 0.6973 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6513 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49491 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.552272544 -0.996087175 -5.462191936 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.787543713 -53.702909071 21.340050744 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.694320403 26.944038803 42.846932386 36.996445354 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457159E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457159E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187491E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187491E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233501E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233501E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193006E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193006E-03 :DEN : DENSITY INTEGRAL = -30184.32798135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92822 -0.92822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29030 -0.29030 :VZERO:v0,v0c,v0x -1.82709 -0.92822 -0.89886 v5,v5c,v5x -1.82709 -0.92822 -0.89886 :VZERY:v0,v0c,v0x -1.22118 -0.29030 -0.93088 v5,v5c,v5x -1.22118 -0.29030 -0.93088 :VZERX:v0,v0c,v0x -1.87915 -0.96766 -0.91149 v5,v5c,v5x -1.87915 -0.96766 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227901 -4.0225946 -4.0224183 -4.0222366 -2.1128537 :EIG00006: -2.1119359 -2.1118378 -2.1106638 -2.1007673 -2.1005296 :EIG00011: -2.0996803 -2.0994402 -2.0968167 -2.0962621 -2.0952166 :EIG00016: -2.0949139 -1.6364166 -1.6317778 -1.6276980 -1.6244211 :EIG00021: -0.7223343 -0.6818257 -0.6774831 -0.6646677 -0.6567396 :EIG00026: -0.6532392 -0.6304295 -0.6301319 -0.6256523 -0.6224000 :EIG00031: -0.6103559 -0.6081069 -0.4457202 -0.4410560 -0.4370720 :EIG00036: -0.4338342 -0.4214781 -0.4150890 -0.4123388 -0.4095202 :EIG00041: -0.4072736 -0.3813992 -0.3613254 -0.3586985 0.2400229 :EIG00046: 0.2598086 0.2707400 0.2765219 0.3163183 0.3192800 :EIG00051: 0.3225982 0.3490338 0.3503270 0.3521312 0.3617448 :EIG00056: 0.3690246 0.3768610 0.3775948 0.3837171 0.3847370 :EIG00061: 0.3889980 0.3955412 0.4069031 0.4268204 0.4323845 :EIG00066: 0.4506053 0.4594091 0.4722002 0.4788109 0.4810418 :EIG00071: 0.4988699 0.5094702 0.5147793 0.5163001 0.5196450 :EIG00076: 0.5271500 0.5412481 0.5505197 0.5530056 0.5584462 :EIG00081: 0.7171356 0.7287335 0.7309607 0.7435865 0.8044732 :EIG00086: 0.8048199 0.8208744 0.8295240 0.8368986 0.8404254 :EIG00091: 0.8506216 0.8517649 0.8999927 0.9051866 0.9069907 :EIG00096: 0.9136751 0.9151401 0.9201315 0.9217659 0.9252039 :EIG00101: 0.9291492 0.9309968 0.9320424 0.9330725 0.9341170 :EIG00106: 0.9373706 0.9387051 0.9388053 0.9393662 0.9405948 :EIG00111: 0.9432431 0.9444147 0.9454519 0.9481617 0.9486143 :EIG00116: 0.9499368 0.9513791 0.9527080 0.9547047 0.9553408 :EIG00121: 0.9561018 0.9590588 0.9596410 0.9621249 0.9710758 :EIG00126: 0.9937469 1.0072646 1.0137291 1.0159922 1.0207177 :EIG00131: 1.0486330 1.0757758 1.0829908 1.0982521 1.0992483 :EIG00136: 1.1002814 1.1064255 1.1133835 1.1190813 1.1341516 :EIG00141: 1.1368226 1.1606408 1.1944074 1.1991484 1.2131280 :EIG00146: 1.2256913 1.2283523 1.2355960 1.2440830 1.3783261 :EIG00151: 1.4538338 1.4624879 1.5237340 1.5531673 1.5910371 :EIG00156: 1.6539086 1.6833384 1.6872809 1.6936126 1.7096604 :EIG00161: 1.7201139 1.7325358 1.7492272 1.7607474 1.7721070 :EIG00166: 1.7729900 1.7886899 1.8136486 1.8147215 1.8312723 :EIG00171: 1.8375846 1.8764868 1.8909613 1.9086175 1.9132117 :EIG00176: 1.9480093 1.9626963 1.9673328 1.9979890 2.0056761 :EIG00181: 2.0506840 2.0674127 2.0757575 2.1087254 2.1123501 :EIG00186: 2.1399466 2.1451791 2.1517850 2.1595825 2.2357719 :EIG00191: 2.2456559 2.2484930 2.2676421 2.2740113 2.2902234 :EIG00196: 2.3013177 2.3063136 2.3248676 2.3275274 2.4013269 :EIG00201: 2.4089729 2.4188561 2.4373549 2.4658225 2.4814159 :EIG00206: 2.4942530 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4106 0.0330 1.9981 1.9986 1.9984 0.5215 0.4248 0.5006 0.3745 0.5891 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3662 2.3601 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11308 -1.22252 0.18913 -1.30222 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92228 9.28266 1.90363 3.01865 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641885 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40530 -0.22389 -0.75963 3.16492 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636608 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48034 -0.60736 -1.50304 1.02270 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931155 :SUM : SUM OF EIGENVALUES = -85.001716310 :XSUM : SUM OF EIGENVALUES = -118.379309206 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1017646502 Phidc= 30.5087037795 Eimp-TrlogGimp= -2.90293401262 Tr(Sigma*G)/2-Phidc= -19.4069391293 = 16.8342565746 sum_i Sigma_oo(i)*n(i)/2= 17.4433610214 *n/2= 17.5287149209 :EORB -5.70553536832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076929486 Ry :2S 001: 2S -43.154826064 Ry :2PP001: 2P* -36.189507080 Ry :2P 001: 2P -35.667849434 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.418822049 0.319493303 -0.270806089 0.000000000 :1S 002: 1S -2844.592450282 Ry :2S 002: 2S -451.578072956 Ry :2PP002: 2P* -425.792178421 Ry :2P 002: 2P -395.426902972 Ry :3S 002: 3S -95.583458982 Ry :3PP002: 3P* -84.717474012 Ry :3P 002: 3P -78.798995410 Ry :3DD002: 3D* -59.777174821 Ry :3D 002: 3D -58.511020353 Ry :4S 002: 4S -18.288276211 Ry :4PP002: 4P* -14.291342220 Ry :4P 002: 4P -13.033432608 Ry :4DD002: 4D* -6.484676163 Ry :4D 002: 4D -6.266504889 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.397441823 31.243684422 -16.637640197 0.000000000 :1S 003: 1S -36.456919266 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.132835663 -15.814312341 -28.319614746 -25.294606450 :1S 004: 1S -36.455197990 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214818 0.000000 9866.113998 9983.328816 :RTO002: 2 491.760935 0.000000 537553.463109 538045.224044 :RTO003: 3 14.967559 0.000000 304.062628 319.030187 :RTO004: 4 14.962390 0.000000 304.064446 319.026836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2435326 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418846 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92533 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3196676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228098 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418849 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366206 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000494 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000402 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0003543 for atom 1 spin 1) 0.0001007 :BIG check (qbig,qrms,qtot) 0.118D-03 0.115D-03 0.101D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51009 DISTAN 5.657E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 4.095E-04 % Step History 1 1.1945E-01 9.7339E-01 1.2626E-02 1.0000E+00 2 1.2144E-01 1.0741E+00 1.3890E-02 1.0000E+00 3 1.1852E-01 1.3262E+00 1.9298E-02 1.0000E+00 4 1.0072E-01 1.0448E+00 2.1091E-02 1.0000E+00 5 9.0440E-02 9.6751E-01 2.0148E-02 1.0000E+00 6 8.7166E-02 1.6526E-01 1.1392E-01 1.0000E+00 7 1.0633E-01 3.6663E+00 7.3908E-01 1.0000E+00 8 8.5607E-02 3.6663E+00 6.0390E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 72 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.981048E+00 0.000000E+00 4.392555E-01 5.923847E+00 8.913597E+00 0.000000E+00 2 9.512144E-02 6.943617E-02 4.343727E-01 1.921042E+00 1.970709E+00 0.000000E+00 3 9.512144E-02 -6.943617E-02 4.554889E-01 1.528554E-01 2.847373E-01 0.000000E+00 4 7.903348E-04 0.000000E+00 5.020496E-01 2.096758E-03 2.899571E-03 0.000000E+00 5 3.575032E-10 6.292750E-06 5.109476E-01 1.413752E-04 1.146827E-04 0.000000E+00 6 3.575032E-10 -6.292750E-06 5.129385E-01 1.089324E-05 1.374107E-05 0.000000E+00 7 -1.123221E-06 0.000000E+00 -2.457530E-01 5.749131E-06 7.944051E-06 0.000000E+00 8 2.142854E-07 0.000000E+00 5.627811E-01 1.141629E-06 1.660937E-06 0.000000E+00 :INFO : / 0.157D+01 0.199D+01 :INFO : Ratio Explained 4.804E-07 Expected diagonalization 3.1214E-06 1.5929E-03 :INFO : Singular value 9.043E+00 Weight 1.000E+00 Projections 1.863E-04 1.561E-04 :INFO : Singular value 2.261E+00 Weight 1.000E+00 Projections 8.178E-05 -1.333E-03 :INFO : Singular value 2.447E-01 Weight 1.000E+00 Projections 2.659E-05 -7.297E-05 :INFO : Singular value 2.903E-03 Weight 7.686E-01 Projections -1.721E-04 2.026E-04 :INFO : Singular value 1.190E-04 Weight 5.548E-03 Projections -5.470E-06 3.793E-05 :INFO : Singular value 1.470E-05 Weight 8.516E-05 Projections -2.388E-06 4.311E-07 :INFO : Singular value 7.218E-06 Weight 2.053E-05 Projections 9.303E-04 -1.375E-06 :INFO : Singular value 1.645E-06 Weight 1.066E-06 Projections -9.543E-04 5.175E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 60.18 3.009E+02 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 8.70 5.701E-01 :INFOA : Angle MSEC to MSR1 Cauchy 0.51 :INFO : Bounds 0.929D-01 0.200D+00 0.111D+01 0.929D-01 :DIRM : MEMORY 8/8 RESCALE 4.48 RED 0.399 PRED 0.060 NEXT 0.136 COND 1.13E+00 :INFOA : Angle MSEC to MSR1 Full 9.89 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.668E-05 |PRATT|= 1.142E-03 ANGLE= 10.9 DEGREES :DIRQ : |MSR1|= 5.236E-05 |PRATT|= 1.499E-03 ANGLE= 33.2 DEGREES :DIR : |MSR1|= 7.716E-05 |PRATT|= 1.884E-03 ANGLE= 27.3 DEGREES :MIX : MSR1 REGULARIZATION: 1.59E-03 GREED: 0.093 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3196045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418850 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77498904 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.773 -0.677 -5.733 0.000 partial forces :FOR003: 3.ATOM 22.946 -22.459 4.702 0.000 partial forces :FOR004: 4.ATOM 21.722 11.130 14.527 11.702 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.733 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.702 0.000 -22.459 partial forces :FCA004: 4.ATOM 11.130 14.527 11.702 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.732998025 0.000000000 -0.676593872 partial forces :FGL003: 3.ATOM 4.702410547 0.000000000 -22.459224649 partial forces :FGL004: 4.ATOM 11.129726462 14.527317640 11.701838904 partial forces ------- LaVO3.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24379E+00 :EFG001: EFG = 2.00658 *10**21 V / m**2 V20 TOT/SRF= -1.14368 -0.02562 V22 TOT/SRF= 0.46442 0.00619 V22M TOT/SRF= -1.26314 -0.04724 V21 TOT/SRF= -0.43124 -0.00654 V21M TOT/SRF= -0.55126 -0.00489 1.12472 -1.26314 -0.43124 2.00658 0.00000 0.00000 -1.26314 0.19588 -0.55126 0.00000 -0.23563 0.00000 -0.43124 -0.55126 -1.32061 0.00000 0.00000 -1.77095 MAIN DIRECTIONS OF THE EFG 1.0000 0.6816 0.3767 -0.6931 1.0000 0.5222 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76514 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28848E+00 :EFG002: EFG = -11.41562 *10**21 V / m**2 V20 TOT/SRF= 2.61613 0.00735 V22 TOT/SRF= -3.41725 -0.01249 V22M TOT/SRF= 9.29706 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92768 9.29706 0.00000 -11.41562 0.00000 0.00000 9.29706 1.90683 0.00000 0.00000 8.39478 0.00000 0.00000 0.00000 3.02085 0.00000 0.00000 3.02085 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96335 *10**21 V / m**2 V20 TOT/SRF= 3.43236 0.62767 V22 TOT/SRF= -0.70852 0.09525 V22M TOT/SRF= -0.30562 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69019 -0.30562 0.00000 -2.75330 0.00000 0.00000 -0.30562 -1.27316 0.00000 0.00000 -1.21006 0.00000 0.00000 0.00000 3.96335 0.00000 0.00000 3.96335 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38938 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.80860 *10**21 V / m**2 V20 TOT/SRF= 1.06676 0.16534 V22 TOT/SRF= 1.30114 0.27918 V22M TOT/SRF= -0.53043 0.06379 V21 TOT/SRF= -2.82572 -0.53486 V21M TOT/SRF= -0.81872 0.01566 0.68525 -0.53043 -2.82572 3.80860 0.00000 0.00000 -0.53043 -1.91704 -0.81872 0.00000 -0.96187 0.00000 -2.82572 -0.81872 1.23179 0.00000 0.00000 -2.84674 MAIN DIRECTIONS OF THE EFG -0.8945 -0.7954 0.6973 -0.0601 1.0000 1.0000 1.0000 -0.6514 0.6838 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49490 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.561724253 -1.001626029 -5.470788057 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.792711075 -53.708234593 21.340641749 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.699463453 26.945357347 42.850985753 36.999506142 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457163E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457163E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187459E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187459E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233490E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233490E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193000E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193000E-03 :DEN : DENSITY INTEGRAL = -30184.32980242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92822 -0.92822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29030 -0.29030 :VZERO:v0,v0c,v0x -1.82708 -0.92822 -0.89886 v5,v5c,v5x -1.82708 -0.92822 -0.89886 :VZERY:v0,v0c,v0x -1.22118 -0.29030 -0.93088 v5,v5c,v5x -1.22118 -0.29030 -0.93088 :VZERX:v0,v0c,v0x -1.87915 -0.96766 -0.91149 v5,v5c,v5x -1.87915 -0.96766 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227875 -4.0225920 -4.0224157 -4.0222340 -2.1128505 :EIG00006: -2.1119327 -2.1118346 -2.1106606 -2.1007652 -2.1005276 :EIG00011: -2.0996783 -2.0994381 -2.0968151 -2.0962604 -2.0952150 :EIG00016: -2.0949123 -1.6364129 -1.6317740 -1.6276942 -1.6244173 :EIG00021: -0.7223366 -0.6818279 -0.6774851 -0.6646695 -0.6567412 :EIG00026: -0.6532410 -0.6304322 -0.6301347 -0.6256543 -0.6224029 :EIG00031: -0.6103582 -0.6081102 -0.4457183 -0.4410539 -0.4370695 :EIG00036: -0.4338317 -0.4214754 -0.4150867 -0.4123365 -0.4095178 :EIG00041: -0.4072716 -0.3813978 -0.3613239 -0.3586970 0.2400206 :EIG00046: 0.2598063 0.2707378 0.2765205 0.3163169 0.3192779 :EIG00051: 0.3225962 0.3490313 0.3503247 0.3521286 0.3617427 :EIG00056: 0.3690231 0.3768596 0.3775929 0.3837151 0.3847348 :EIG00061: 0.3889960 0.3955391 0.4069008 0.4268191 0.4323827 :EIG00066: 0.4506033 0.4594069 0.4721978 0.4788091 0.4810392 :EIG00071: 0.4988678 0.5094678 0.5147770 0.5162971 0.5196419 :EIG00076: 0.5271471 0.5412453 0.5505169 0.5530029 0.5584434 :EIG00081: 0.7171370 0.7287344 0.7309615 0.7435874 0.8044742 :EIG00086: 0.8048212 0.8208759 0.8295247 0.8368998 0.8404266 :EIG00091: 0.8506235 0.8517661 0.8999944 0.9051878 0.9069926 :EIG00096: 0.9136777 0.9151432 0.9201369 0.9217711 0.9252089 :EIG00101: 0.9291538 0.9310014 0.9320464 0.9330780 0.9341228 :EIG00106: 0.9373763 0.9387103 0.9388109 0.9393719 0.9406004 :EIG00111: 0.9432481 0.9444206 0.9454578 0.9481675 0.9486199 :EIG00116: 0.9499424 0.9513845 0.9527140 0.9547103 0.9553466 :EIG00121: 0.9561076 0.9590641 0.9596465 0.9621306 0.9710795 :EIG00126: 0.9937495 1.0072659 1.0137300 1.0159937 1.0207183 :EIG00131: 1.0486338 1.0757771 1.0829908 1.0982527 1.0992487 :EIG00136: 1.1002818 1.1064259 1.1133842 1.1190816 1.1341524 :EIG00141: 1.1368233 1.1606417 1.1944087 1.1991497 1.2131284 :EIG00146: 1.2256916 1.2283529 1.2355966 1.2440842 1.3783252 :EIG00151: 1.4538331 1.4624873 1.5237333 1.5531666 1.5910365 :EIG00156: 1.6539077 1.6833377 1.6872800 1.6936119 1.7096594 :EIG00161: 1.7201130 1.7325352 1.7492266 1.7607461 1.7721053 :EIG00166: 1.7729891 1.7886890 1.8136480 1.8147206 1.8312717 :EIG00171: 1.8375841 1.8764863 1.8909609 1.9086172 1.9132111 :EIG00176: 1.9480087 1.9626956 1.9673318 1.9979879 2.0056751 :EIG00181: 2.0506833 2.0674122 2.0757570 2.1087250 2.1123496 :EIG00186: 2.1399467 2.1451789 2.1517848 2.1595822 2.2357718 :EIG00191: 2.2456560 2.2484926 2.2676415 2.2740109 2.2902229 :EIG00196: 2.3013169 2.3063131 2.3248666 2.3275268 2.4013261 :EIG00201: 2.4089720 2.4188552 2.4373540 2.4658220 2.4814145 :EIG00206: 2.4942522 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4106 0.0330 1.9981 1.9986 1.9984 0.5215 0.4248 0.5006 0.3745 0.5891 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3662 2.3601 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11317 -1.22261 0.18911 -1.30228 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724429 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92224 9.28259 1.90359 3.01866 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641897 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40529 -0.22389 -0.75961 3.16491 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636630 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48035 -0.60737 -1.50304 1.02270 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931134 :SUM : SUM OF EIGENVALUES = -85.001783407 :XSUM : SUM OF EIGENVALUES = -118.379508836 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1017646502 Phidc= 30.5087037795 Eimp-TrlogGimp= -2.90293401262 Tr(Sigma*G)/2-Phidc= -19.4069391293 = 16.8342565746 sum_i Sigma_oo(i)*n(i)/2= 17.4433610214 *n/2= 17.5287149209 :EORB -5.70553536832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076925742 Ry :2S 001: 2S -43.154821621 Ry :2PP001: 2P* -36.189502690 Ry :2P 001: 2P -35.667845041 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.419018477 0.324377328 -0.265246740 0.000000000 :1S 002: 1S -2844.592438234 Ry :2S 002: 2S -451.578061437 Ry :2PP002: 2P* -425.792166798 Ry :2P 002: 2P -395.426891387 Ry :3S 002: 3S -95.583448448 Ry :3PP002: 3P* -84.717463425 Ry :3P 002: 3P -78.798984887 Ry :3DD002: 3D* -59.777164147 Ry :3D 002: 3D -58.511009700 Ry :4S 002: 4S -18.288267679 Ry :4PP002: 4P* -14.291333798 Ry :4P 002: 4P -13.033424331 Ry :4DD002: 4D* -6.484668217 Ry :4D 002: 4D -6.266496995 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.397149266 31.243185594 -16.637954506 0.000000000 :1S 003: 1S -36.456921601 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.132297866 -15.813708314 -28.319236008 -25.294533579 :1S 004: 1S -36.455203579 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214872 0.000000 9866.114004 9983.328876 :RTO002: 2 491.753958 0.000000 537553.462672 538045.216630 :RTO003: 3 14.967640 0.000000 304.062630 319.030270 :RTO004: 4 14.962540 0.000000 304.064449 319.026989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2435137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228978 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418974 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92566 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3196045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418850 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366194 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003301 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000517 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000351 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000165 :DIS : CHARGE DISTANCE ( 0.0003301 for atom 1 spin 1) 0.0000900 :BIG check (qbig,qrms,qtot) 0.110D-03 0.106D-03 0.900D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51008 DISTAN 6.549E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.929E-04 % Step History 1 1.2144E-01 1.0741E+00 1.3890E-02 1.0000E+00 2 1.1852E-01 1.3262E+00 1.9298E-02 1.0000E+00 3 1.0072E-01 1.0448E+00 2.1091E-02 1.0000E+00 4 9.0440E-02 9.6751E-01 2.0148E-02 1.0000E+00 5 8.7166E-02 1.6526E-01 1.1392E-01 1.0000E+00 6 1.0633E-01 3.6663E+00 7.3908E-01 1.0000E+00 7 8.5607E-02 3.9940E-01 6.0390E-02 1.0000E+00 8 9.2899E-02 3.9940E-01 1.3560E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 73 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.526123E+00 0.000000E+00 4.324574E-01 5.245176E+00 7.844518E+00 0.000000E+00 2 1.537717E-01 0.000000E+00 4.563950E-01 1.938346E+00 1.816575E+00 0.000000E+00 3 -8.254422E-03 5.359039E-02 5.091699E-01 7.037621E-01 8.132040E-01 0.000000E+00 4 -8.254422E-03 -5.359039E-02 5.175838E-01 1.111139E-01 1.876075E-01 0.000000E+00 5 8.423708E-04 0.000000E+00 5.192747E-01 1.568054E-03 2.286590E-03 0.000000E+00 6 8.049499E-07 4.484639E-06 -2.347173E-01 2.356243E-05 2.557595E-05 0.000000E+00 7 8.049499E-07 -4.484639E-06 6.067003E-01 1.234762E-06 1.502425E-06 0.000000E+00 8 -6.558131E-09 0.000000E+00 -1.426338E-01 9.111776E-06 1.156606E-05 0.000000E+00 :INFO : / 0.160D+01 0.208D+01 :INFO : Ratio Explained 3.735E-07 Expected diagonalization 1.9923E-05 2.5000E-04 :INFO : Singular value 8.022E+00 Weight 1.000E+00 Projections -4.171E-04 2.446E-04 :INFO : Singular value 2.235E+00 Weight 1.000E+00 Projections -5.646E-04 1.365E-03 :INFO : Singular value 7.095E-01 Weight 1.000E+00 Projections -8.493E-04 1.963E-05 :INFO : Singular value 1.710E-01 Weight 1.000E+00 Projections 8.945E-04 3.085E-04 :INFO : Singular value 2.292E-03 Weight 9.882E-01 Projections 9.891E-04 -1.932E-03 :INFO : Singular value 2.629E-05 Weight 1.094E-02 Projections 1.346E-03 -2.015E-04 :INFO : Singular value 1.130E-05 Weight 2.039E-03 Projections -9.960E-04 -6.243E-05 :INFO : Singular value 1.491E-06 Weight 3.558E-05 Projections -2.206E-05 6.924E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 162.58 7.289E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 12.13 8.403E-01 :INFOA : Angle MSEC to MSR1 Cauchy -0.90 :INFO : Bounds 0.948D-01 0.200D+00 0.138D+01 0.948D-01 :DIRM : MEMORY 8/8 RESCALE 4.48 RED 1.037 PRED 0.136 NEXT 0.108 COND 1.00E+00 :INFOA : Angle MSEC to MSR1 Full 23.08 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.402E-04 |PRATT|= 1.323E-03 ANGLE= 37.1 DEGREES :DIRQ : |MSR1|= 1.901E-04 |PRATT|= 1.438E-03 ANGLE= 138.9 DEGREES :DIR : |MSR1|= 2.362E-04 |PRATT|= 1.954E-03 ANGLE= 97.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.095 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3194308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228456 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418921 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366248 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77499908 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.776 -0.677 -5.736 0.000 partial forces :FOR003: 3.ATOM 22.952 -22.465 4.703 0.000 partial forces :FOR004: 4.ATOM 21.728 11.132 14.532 11.705 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.736 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.465 partial forces :FCA004: 4.ATOM 11.132 14.532 11.705 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.736034797 0.000000000 -0.677248701 partial forces :FGL003: 3.ATOM 4.702687243 0.000000000 -22.465048999 partial forces :FGL004: 4.ATOM 11.131649033 14.531749745 11.704972563 partial forces ------- LaVO3.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 2.00794 *10**21 V / m**2 V20 TOT/SRF= -1.14438 -0.02564 V22 TOT/SRF= 0.46466 0.00620 V22M TOT/SRF= -1.26407 -0.04726 V21 TOT/SRF= -0.43148 -0.00655 V21M TOT/SRF= -0.55150 -0.00490 1.12536 -1.26407 -0.43148 2.00794 0.00000 0.00000 -1.26407 0.19605 -0.55150 0.00000 -0.23595 0.00000 -0.43148 -0.55150 -1.32141 0.00000 0.00000 -1.77198 MAIN DIRECTIONS OF THE EFG 1.0000 0.6816 0.3768 -0.6932 1.0000 0.5222 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76498 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28849E+00 :EFG002: EFG = -11.41566 *10**21 V / m**2 V20 TOT/SRF= 2.61618 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29700 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92788 9.29700 0.00000 -11.41566 0.00000 0.00000 9.29700 1.90698 0.00000 0.00000 8.39476 0.00000 0.00000 0.00000 3.02090 0.00000 0.00000 3.02090 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96366 *10**21 V / m**2 V20 TOT/SRF= 3.43263 0.62768 V22 TOT/SRF= -0.70837 0.09525 V22M TOT/SRF= -0.30553 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69020 -0.30553 0.00000 -2.75328 0.00000 0.00000 -0.30553 -1.27345 0.00000 0.00000 -1.21037 0.00000 0.00000 0.00000 3.96366 0.00000 0.00000 3.96366 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38926 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.80886 *10**21 V / m**2 V20 TOT/SRF= 1.06685 0.16535 V22 TOT/SRF= 1.30125 0.27918 V22M TOT/SRF= -0.53034 0.06379 V21 TOT/SRF= -2.82589 -0.53487 V21M TOT/SRF= -0.81865 0.01566 0.68531 -0.53034 -2.82589 3.80886 0.00000 0.00000 -0.53034 -1.91720 -0.81865 0.00000 -2.84676 0.00000 -2.82589 -0.81865 1.23190 0.00000 0.00000 -0.96210 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49481 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.512506510 -1.000193400 -5.421009240 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.797498096 -53.714674403 21.337397685 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.705342373 26.945691195 42.855862688 37.003577144 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457181E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457181E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187335E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187335E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233117E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233117E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192730E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192730E-03 :DEN : DENSITY INTEGRAL = -30184.33149557 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92822 -0.92822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29030 -0.29030 :VZERO:v0,v0c,v0x -1.82708 -0.92822 -0.89886 v5,v5c,v5x -1.82708 -0.92822 -0.89886 :VZERY:v0,v0c,v0x -1.22118 -0.29030 -0.93088 v5,v5c,v5x -1.22118 -0.29030 -0.93088 :VZERX:v0,v0c,v0x -1.87914 -0.96765 -0.91149 v5,v5c,v5x -1.87914 -0.96765 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 176 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 92 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227959 -4.0226004 -4.0224241 -4.0222424 -2.1128644 :EIG00006: -2.1119466 -2.1118485 -2.1106746 -2.1007722 -2.1005346 :EIG00011: -2.0996851 -2.0994452 -2.0968193 -2.0962648 -2.0952191 :EIG00016: -2.0949164 -1.6364070 -1.6317681 -1.6276882 -1.6244113 :EIG00021: -0.7223387 -0.6818303 -0.6774873 -0.6646715 -0.6567433 :EIG00026: -0.6532429 -0.6304348 -0.6301374 -0.6256568 -0.6224057 :EIG00031: -0.6103611 -0.6081136 -0.4457153 -0.4410505 -0.4370657 :EIG00036: -0.4338279 -0.4214710 -0.4150828 -0.4123329 -0.4095139 :EIG00041: -0.4072684 -0.3813953 -0.3613211 -0.3586941 0.2400162 :EIG00046: 0.2598015 0.2707350 0.2765159 0.3163115 0.3192729 :EIG00051: 0.3225910 0.3490285 0.3503220 0.3521248 0.3617398 :EIG00056: 0.3690206 0.3768567 0.3775895 0.3837116 0.3847312 :EIG00061: 0.3889925 0.3955363 0.4068983 0.4268162 0.4323787 :EIG00066: 0.4506007 0.4594046 0.4721953 0.4788072 0.4810366 :EIG00071: 0.4988657 0.5094655 0.5147749 0.5162942 0.5196386 :EIG00076: 0.5271444 0.5412427 0.5505141 0.5529999 0.5584406 :EIG00081: 0.7171281 0.7287287 0.7309549 0.7435812 0.8044689 :EIG00086: 0.8048138 0.8208676 0.8295194 0.8368940 0.8404209 :EIG00091: 0.8506157 0.8517596 0.8999898 0.9051817 0.9069888 :EIG00096: 0.9136805 0.9151458 0.9201447 0.9217781 0.9252161 :EIG00101: 0.9291589 0.9310062 0.9320496 0.9330859 0.9341312 :EIG00106: 0.9373845 0.9387170 0.9388184 0.9393797 0.9406085 :EIG00111: 0.9432535 0.9444286 0.9454659 0.9481756 0.9486277 :EIG00116: 0.9499505 0.9513918 0.9527226 0.9547183 0.9553549 :EIG00121: 0.9561157 0.9590716 0.9596545 0.9621388 0.9710851 :EIG00126: 0.9937532 1.0072600 1.0137311 1.0159956 1.0207187 :EIG00131: 1.0486353 1.0757739 1.0829896 1.0982505 1.0992469 :EIG00136: 1.1002802 1.1064254 1.1133837 1.1190820 1.1341495 :EIG00141: 1.1368217 1.1606420 1.1944107 1.1991519 1.2131294 :EIG00146: 1.2256923 1.2283536 1.2355976 1.2440862 1.3783237 :EIG00151: 1.4538319 1.4624860 1.5237325 1.5531652 1.5910351 :EIG00156: 1.6539034 1.6833355 1.6872787 1.6936108 1.7096566 :EIG00161: 1.7201099 1.7325338 1.7492256 1.7607433 1.7721018 :EIG00166: 1.7729869 1.7886859 1.8136460 1.8147183 1.8312679 :EIG00171: 1.8375822 1.8764842 1.8909594 1.9086162 1.9132076 :EIG00176: 1.9480065 1.9626923 1.9673286 1.9979852 2.0056718 :EIG00181: 2.0506808 2.0674093 2.0757552 2.1087221 2.1123464 :EIG00186: 2.1399462 2.1451759 2.1517820 2.1595799 2.2357704 :EIG00191: 2.2456546 2.2484904 2.2676396 2.2740091 2.2902213 :EIG00196: 2.3013145 2.3063111 2.3248641 2.3275253 2.4013236 :EIG00201: 2.4089694 2.4188530 2.4373513 2.4658209 2.4814113 :EIG00206: 2.4942500 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4111 0.0330 1.9981 1.9986 1.9984 0.5217 0.4249 0.5007 0.3745 0.5893 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3486 0.1517 0.3661 2.3606 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11459 -1.22478 0.18955 -1.30414 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92222 9.28268 1.90377 3.01845 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4086 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40665 -0.22473 -0.75838 3.16503 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636623 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8931 0.4115 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48033 -0.60818 -1.50302 1.02270 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.933566 :SUM : SUM OF EIGENVALUES = -85.000301371 :XSUM : SUM OF EIGENVALUES = -118.382576641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010517973 Phidc= 30.4944600401 Eimp-TrlogGimp= -2.88116372523 Tr(Sigma*G)/2-Phidc= -19.3934082428 = 16.8338204596 sum_i Sigma_oo(i)*n(i)/2= 17.4424867981 *n/2= 17.5200773149 :EORB -5.70155736072 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076940110 Ry :2S 001: 2S -43.154832316 Ry :2PP001: 2P* -36.189513805 Ry :2P 001: 2P -35.667856125 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.450189074 0.323681497 -0.312890541 0.000000000 :1S 002: 1S -2844.592419966 Ry :2S 002: 2S -451.578043778 Ry :2PP002: 2P* -425.792148891 Ry :2P 002: 2P -395.426873550 Ry :3S 002: 3S -95.583432563 Ry :3PP002: 3P* -84.717447442 Ry :3P 002: 3P -78.798969012 Ry :3DD002: 3D* -59.777148021 Ry :3D 002: 3D -58.510993610 Ry :4S 002: 4S -18.288255426 Ry :4PP002: 4P* -14.291321717 Ry :4P 002: 4P -13.033412496 Ry :4DD002: 4D* -6.484656831 Ry :4D 002: 4D -6.266485688 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.398446251 31.244759631 -16.637758039 0.000000000 :1S 003: 1S -36.456922822 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.133977844 -15.813359671 -28.320890483 -25.295631074 :1S 004: 1S -36.455206626 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214963 0.000000 9866.114061 9983.329023 :RTO002: 2 491.759323 0.000000 537553.462042 538045.221365 :RTO003: 3 14.967728 0.000000 304.062628 319.030355 :RTO004: 4 14.962299 0.000000 304.064449 319.026748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2438932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5329626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419078 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92777 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3194308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228456 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418921 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366248 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007830 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000615 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000372 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000355 :DIS : CHARGE DISTANCE ( 0.0007830 for atom 1 spin 1) 0.0001906 :BIG check (qbig,qrms,qtot) 0.261D-03 0.249D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51005 DISTAN 1.320E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 5.661E-04 % Step History 1 1.1852E-01 1.3262E+00 1.9298E-02 1.0000E+00 2 1.0072E-01 1.0448E+00 2.1091E-02 1.0000E+00 3 9.0440E-02 9.6751E-01 2.0148E-02 1.0000E+00 4 8.7166E-02 1.6526E-01 1.1392E-01 1.0000E+00 5 1.0633E-01 3.6663E+00 7.3908E-01 1.0000E+00 6 8.5607E-02 3.9940E-01 6.0390E-02 1.0000E+00 7 9.2899E-02 1.0368E+00 1.3560E-01 1.0000E+00 8 9.4838E-02 1.0368E+00 1.0844E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 74 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.466019E+00 0.000000E+00 4.607224E-01 5.763077E+00 8.348937E+00 0.000000E+00 2 3.253839E-01 0.000000E+00 6.010218E-01 2.112713E+00 2.230407E+00 0.000000E+00 3 -2.269454E-02 0.000000E+00 6.097966E-01 1.001422E-01 1.449390E-01 0.000000E+00 4 3.155541E-03 0.000000E+00 6.087818E-01 1.759018E-02 3.907352E-02 0.000000E+00 5 2.771327E-04 0.000000E+00 -1.120604E-01 5.051519E-03 6.955403E-03 0.000000E+00 6 3.359609E-05 2.083702E-05 7.580856E-01 1.399095E-03 1.862657E-03 0.000000E+00 7 3.359609E-05 -2.083702E-05 -9.141207E-02 7.690994E-06 6.777021E-06 0.000000E+00 8 -2.733159E-06 0.000000E+00 -6.273050E-02 1.975859E-05 2.475695E-05 0.000000E+00 :INFO : / 0.153D+01 0.234D+01 :INFO : Ratio Explained 3.161E-07 Expected diagonalization 1.5761E-05 2.5000E-04 :INFO : Singular value 8.670E+00 Weight 1.000E+00 Projections -5.468E-04 7.731E-04 :INFO : Singular value 2.558E+00 Weight 1.000E+00 Projections -5.509E-04 1.877E-03 :INFO : Singular value 1.340E-01 Weight 1.000E+00 Projections 7.636E-04 3.755E-04 :INFO : Singular value 3.712E-02 Weight 1.000E+00 Projections 6.803E-04 4.740E-04 :INFO : Singular value 6.763E-03 Weight 9.986E-01 Projections 1.742E-03 1.643E-04 :INFO : Singular value 1.838E-03 Weight 9.818E-01 Projections -6.186E-04 2.123E-03 :INFO : Singular value 2.541E-05 Weight 1.023E-02 Projections -9.780E-05 2.259E-06 :INFO : Singular value 6.582E-06 Weight 6.927E-04 Projections 1.986E-03 -2.760E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 39.22 4.387E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 149.69 1.938E+00 :INFOA : Angle MSEC to MSR1 Cauchy -0.36 :INFO : Bounds 0.716D-01 0.200D+00 0.237D+01 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 4.31 RED 1.717 PRED 0.108 NEXT 0.063 COND 1.08E+00 :INFOA : Angle MSEC to MSR1 Full 43.03 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.553E-04 |PRATT|= 2.564E-03 ANGLE= 171.4 DEGREES :DIRQ : |MSR1|= 1.480E-04 |PRATT|= 2.072E-03 ANGLE= 121.9 DEGREES :DIR : |MSR1|= 2.950E-04 |PRATT|= 3.296E-03 ANGLE= 146.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.072 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3196914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321164 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228372 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418866 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76905072 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.774 -0.677 -5.734 0.000 partial forces :FOR003: 3.ATOM 22.956 -22.470 4.700 0.000 partial forces :FOR004: 4.ATOM 21.732 11.132 14.535 11.708 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.734 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.700 0.000 -22.470 partial forces :FCA004: 4.ATOM 11.132 14.535 11.708 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.733899781 0.000000000 -0.676511903 partial forces :FGL003: 3.ATOM 4.699639646 0.000000000 -22.469914772 partial forces :FGL004: 4.ATOM 11.132331524 14.534972205 11.707946070 partial forces ------- LaVO3.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24377E+00 :EFG001: EFG = 2.00779 *10**21 V / m**2 V20 TOT/SRF= -1.14430 -0.02564 V22 TOT/SRF= 0.46463 0.00620 V22M TOT/SRF= -1.26397 -0.04726 V21 TOT/SRF= -0.43145 -0.00655 V21M TOT/SRF= -0.55147 -0.00490 1.12529 -1.26397 -0.43145 2.00779 0.00000 0.00000 -1.26397 0.19603 -0.55147 0.00000 -0.23592 0.00000 -0.43145 -0.55147 -1.32132 0.00000 0.00000 -1.77187 MAIN DIRECTIONS OF THE EFG 1.0000 0.6816 0.3768 -0.6931 1.0000 0.5222 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76499 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28850E+00 :EFG002: EFG = -11.41566 *10**21 V / m**2 V20 TOT/SRF= 2.61618 0.00735 V22 TOT/SRF= -3.41742 -0.01249 V22M TOT/SRF= 9.29701 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92787 9.29701 0.00000 -11.41566 0.00000 0.00000 9.29701 1.90697 0.00000 0.00000 8.39476 0.00000 0.00000 0.00000 3.02090 0.00000 0.00000 3.02090 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96427 *10**21 V / m**2 V20 TOT/SRF= 3.43316 0.62770 V22 TOT/SRF= -0.70834 0.09525 V22M TOT/SRF= -0.30552 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69047 -0.30552 0.00000 -2.75355 0.00000 0.00000 -0.30552 -1.27380 0.00000 0.00000 -1.21072 0.00000 0.00000 0.00000 3.96427 0.00000 0.00000 3.96427 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38918 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.80948 *10**21 V / m**2 V20 TOT/SRF= 1.06698 0.16535 V22 TOT/SRF= 1.30148 0.27919 V22M TOT/SRF= -0.53032 0.06379 V21 TOT/SRF= -2.82636 -0.53489 V21M TOT/SRF= -0.81861 0.01566 0.68546 -0.53032 -2.82636 3.80948 0.00000 0.00000 -0.53032 -1.91750 -0.81861 0.00000 -2.84703 0.00000 -2.82636 -0.81861 1.23204 0.00000 0.00000 -0.96245 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49471 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.508238131 -1.003081083 -5.416134752 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.801597655 -53.719941367 21.335242931 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.710772147 26.948703220 42.859992214 37.005802322 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457175E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457175E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187398E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187398E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233057E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233057E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192672E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192672E-03 :DEN : DENSITY INTEGRAL = -30184.33084296 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29031 -0.29031 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89886 v5,v5c,v5x -1.82709 -0.92823 -0.89886 :VZERY:v0,v0c,v0x -1.22120 -0.29031 -0.93089 v5,v5c,v5x -1.22120 -0.29031 -0.93089 :VZERX:v0,v0c,v0x -1.87915 -0.96766 -0.91149 v5,v5c,v5x -1.87915 -0.96766 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228197 -4.0226242 -4.0224479 -4.0222663 -2.1128860 :EIG00006: -2.1119683 -2.1118701 -2.1106963 -2.1007947 -2.1005571 :EIG00011: -2.0997076 -2.0994677 -2.0968421 -2.0962876 -2.0952420 :EIG00016: -2.0949393 -1.6363995 -1.6317606 -1.6276807 -1.6244037 :EIG00021: -0.7223350 -0.6818269 -0.6774837 -0.6646677 -0.6567394 :EIG00026: -0.6532391 -0.6304318 -0.6301344 -0.6256534 -0.6224028 :EIG00031: -0.6103581 -0.6081112 -0.4457082 -0.4410432 -0.4370583 :EIG00036: -0.4338204 -0.4214633 -0.4150756 -0.4123257 -0.4095067 :EIG00041: -0.4072614 -0.3813889 -0.3613148 -0.3586877 0.2400163 :EIG00046: 0.2598007 0.2707375 0.2765150 0.3163078 0.3192688 :EIG00051: 0.3225867 0.3490307 0.3503252 0.3521273 0.3617416 :EIG00056: 0.3690227 0.3768587 0.3775912 0.3837129 0.3847329 :EIG00061: 0.3889943 0.3955390 0.4069019 0.4268184 0.4323795 :EIG00066: 0.4506039 0.4594087 0.4721994 0.4788116 0.4810406 :EIG00071: 0.4988700 0.5094696 0.5147788 0.5162966 0.5196406 :EIG00076: 0.5271475 0.5412463 0.5505172 0.5530027 0.5584432 :EIG00081: 0.7171154 0.7287147 0.7309411 0.7435662 0.8044556 :EIG00086: 0.8047999 0.8208548 0.8295047 0.8368782 0.8404053 :EIG00091: 0.8506035 0.8517455 0.8999785 0.9051650 0.9069772 :EIG00096: 0.9136842 0.9151468 0.9201511 0.9217830 0.9252223 :EIG00101: 0.9291614 0.9310080 0.9320490 0.9330916 0.9341372 :EIG00106: 0.9373903 0.9387219 0.9388232 0.9393850 0.9406148 :EIG00111: 0.9432554 0.9444336 0.9454714 0.9481812 0.9486330 :EIG00116: 0.9499567 0.9513973 0.9527288 0.9547242 0.9553608 :EIG00121: 0.9561215 0.9590770 0.9596607 0.9621449 0.9710915 :EIG00126: 0.9937590 1.0072473 1.0137370 1.0160016 1.0207240 :EIG00131: 1.0486428 1.0757689 1.0829929 1.0982475 1.0992452 :EIG00136: 1.1002791 1.1064277 1.1133859 1.1190868 1.1341446 :EIG00141: 1.1368209 1.1606450 1.1944184 1.1991598 1.2131359 :EIG00146: 1.2256988 1.2283595 1.2356038 1.2440937 1.3783282 :EIG00151: 1.4538370 1.4624918 1.5237378 1.5531699 1.5910399 :EIG00156: 1.6539026 1.6833387 1.6872839 1.6936163 1.7096589 :EIG00161: 1.7201116 1.7325392 1.7492309 1.7607453 1.7721025 :EIG00166: 1.7729898 1.7886878 1.8136502 1.8147223 1.8312698 :EIG00171: 1.8375850 1.8764877 1.8909628 1.9086196 1.9132089 :EIG00176: 1.9480108 1.9626946 1.9673318 1.9979898 2.0056759 :EIG00181: 2.0506829 2.0674115 2.0757596 2.1087237 2.1123466 :EIG00186: 2.1399520 2.1451767 2.1517840 2.1595826 2.2357752 :EIG00191: 2.2456594 2.2484945 2.2676434 2.2740136 2.2902257 :EIG00196: 2.3013188 2.3063153 2.3248687 2.3275304 2.4013273 :EIG00201: 2.4089728 2.4188568 2.4373542 2.4658265 2.4814148 :EIG00206: 2.4942538 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4112 0.0330 1.9981 1.9986 1.9984 0.5217 0.4249 0.5007 0.3746 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3486 0.1517 0.3660 2.3607 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11466 -1.22486 0.18955 -1.30421 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92218 9.28266 1.90374 3.01844 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641889 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4087 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40687 -0.22472 -0.75867 3.16554 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636643 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8931 0.4115 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48046 -0.60815 -1.50328 1.02282 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.933854 :SUM : SUM OF EIGENVALUES = -85.000459667 :XSUM : SUM OF EIGENVALUES = -118.382956894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010517973 Phidc= 30.4944600401 Eimp-TrlogGimp= -2.88116372523 Tr(Sigma*G)/2-Phidc= -19.3934082428 = 16.8338204596 sum_i Sigma_oo(i)*n(i)/2= 17.4424867981 *n/2= 17.5200773149 :EORB -5.70155736072 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076965793 Ry :2S 001: 2S -43.154861860 Ry :2PP001: 2P* -36.189542988 Ry :2P 001: 2P -35.667885331 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.454809732 0.326157370 -0.316975176 0.000000000 :1S 002: 1S -2844.592415560 Ry :2S 002: 2S -451.578039567 Ry :2PP002: 2P* -425.792144656 Ry :2P 002: 2P -395.426869325 Ry :3S 002: 3S -95.583428390 Ry :3PP002: 3P* -84.717443269 Ry :3P 002: 3P -78.798964830 Ry :3DD002: 3D* -59.777143855 Ry :3D 002: 3D -58.510989441 Ry :4S 002: 4S -18.288250417 Ry :4PP002: 4P* -14.291316637 Ry :4P 002: 4P -13.033407330 Ry :4DD002: 4D* -6.484651470 Ry :4D 002: 4D -6.266480296 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.403544320 31.251698107 -16.635573806 0.000000000 :1S 003: 1S -36.456921597 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.141009388 -15.816881703 -28.326366374 -25.298732670 :1S 004: 1S -36.455207063 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215002 0.000000 9866.114019 9983.329021 :RTO002: 2 491.747197 0.000000 537553.462170 538045.209367 :RTO003: 3 14.967598 0.000000 304.062629 319.030227 :RTO004: 4 14.962567 0.000000 304.064451 319.027018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2438420 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5330725 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228255 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418893 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92813 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3196914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321164 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228372 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418866 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000410 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0009173 for atom 1 spin 1) 0.0002146 :BIG check (qbig,qrms,qtot) 0.306D-03 0.291D-03 0.215D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51011 DISTAN 1.592E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 6.429E-04 % Step History 1 1.0072E-01 1.0448E+00 2.1091E-02 1.0000E+00 2 9.0440E-02 9.6751E-01 2.0148E-02 1.0000E+00 3 8.7166E-02 1.6526E-01 1.1392E-01 1.0000E+00 4 1.0633E-01 3.6663E+00 7.3908E-01 1.0000E+00 5 8.5607E-02 3.9940E-01 6.0390E-02 1.0000E+00 6 9.2899E-02 1.0368E+00 1.3560E-01 1.0000E+00 7 9.4838E-02 1.7171E+00 1.0844E-01 1.0000E+00 8 7.1625E-02 1.7171E+00 6.3353E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 75 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.574613E+00 0.000000E+00 5.574789E-01 5.856555E+00 8.459548E+00 0.000000E+00 2 3.003708E-01 0.000000E+00 5.721921E-01 2.013559E+00 2.239411E+00 0.000000E+00 3 8.763705E-03 0.000000E+00 5.654743E-01 7.983842E-02 1.241074E-01 0.000000E+00 4 2.265374E-03 0.000000E+00 -4.138975E-02 3.777137E-02 4.009055E-02 0.000000E+00 5 2.036683E-03 0.000000E+00 7.021172E-01 9.790458E-03 2.212734E-02 0.000000E+00 6 1.995570E-04 0.000000E+00 4.151118E-02 1.703779E-03 2.025877E-03 0.000000E+00 7 8.726121E-05 0.000000E+00 6.618606E-02 7.733699E-04 1.016848E-03 0.000000E+00 8 1.747091E-06 0.000000E+00 4.247679E-01 8.766160E-06 1.093884E-05 0.000000E+00 :INFO : / 0.168D+01 0.227D+01 :INFO : Ratio Explained 1.093E-06 Expected diagonalization 2.5932E-05 2.5000E-04 :INFO : Singular value 8.677E+00 Weight 1.000E+00 Projections 7.389E-04 1.076E-03 :INFO : Singular value 2.486E+00 Weight 1.000E+00 Projections 1.230E-04 -1.885E-03 :INFO : Singular value 1.138E-01 Weight 1.000E+00 Projections -7.501E-05 -2.879E-04 :INFO : Singular value 4.032E-02 Weight 1.000E+00 Projections 1.501E-03 -4.620E-04 :INFO : Singular value 2.143E-02 Weight 9.999E-01 Projections -2.431E-04 -1.329E-03 :INFO : Singular value 2.010E-03 Weight 9.848E-01 Projections -9.406E-04 2.142E-03 :INFO : Singular value 1.013E-03 Weight 9.425E-01 Projections 3.182E-03 -1.673E-03 :INFO : Singular value 1.089E-05 Weight 1.894E-03 Projections 5.367E-04 -1.115E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 12.72 4.639E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 6.42 1.775E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.573D-01 0.200D+00 0.291D+01 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 4.14 RED 1.177 PRED 0.063 NEXT 0.052 COND 1.08E+00 :INFOA : Angle MSEC to MSR1 Full 138.01 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.552E-05 |PRATT|= 2.975E-03 ANGLE= 153.8 DEGREES :DIRQ : |MSR1|= 1.021E-04 |PRATT|= 2.353E-03 ANGLE= 125.9 DEGREES :DIR : |MSR1|= 1.213E-04 |PRATT|= 3.793E-03 ANGLE= 133.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.057 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3197137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228593 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418852 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76884681 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.773 -0.677 -5.733 0.000 partial forces :FOR003: 3.ATOM 22.954 -22.468 4.700 0.000 partial forces :FOR004: 4.ATOM 21.730 11.132 14.534 11.707 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.733 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.700 0.000 -22.468 partial forces :FCA004: 4.ATOM 11.132 14.534 11.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.733109928 0.000000000 -0.676923713 partial forces :FGL003: 3.ATOM 4.699669125 0.000000000 -22.468243260 partial forces :FGL004: 4.ATOM 11.131821517 14.533625840 11.707069652 partial forces ------- LaVO3.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 2.00816 *10**21 V / m**2 V20 TOT/SRF= -1.14449 -0.02564 V22 TOT/SRF= 0.46470 0.00620 V22M TOT/SRF= -1.26422 -0.04726 V21 TOT/SRF= -0.43152 -0.00655 V21M TOT/SRF= -0.55153 -0.00490 1.12547 -1.26422 -0.43152 2.00816 0.00000 0.00000 -1.26422 0.19608 -0.55153 0.00000 -0.23601 0.00000 -0.43152 -0.55153 -1.32155 0.00000 0.00000 -1.77215 MAIN DIRECTIONS OF THE EFG 1.0000 0.6816 0.3768 -0.6932 1.0000 0.5222 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76495 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28850E+00 :EFG002: EFG = -11.41565 *10**21 V / m**2 V20 TOT/SRF= 2.61619 0.00735 V22 TOT/SRF= -3.41751 -0.01249 V22M TOT/SRF= 9.29696 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92796 9.29696 0.00000 -11.41565 0.00000 0.00000 9.29696 1.90705 0.00000 0.00000 8.39473 0.00000 0.00000 0.00000 3.02091 0.00000 0.00000 3.02091 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96463 *10**21 V / m**2 V20 TOT/SRF= 3.43347 0.62772 V22 TOT/SRF= -0.70827 0.09525 V22M TOT/SRF= -0.30548 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69058 -0.30548 0.00000 -2.75365 0.00000 0.00000 -0.30548 -1.27404 0.00000 0.00000 -1.21097 0.00000 0.00000 0.00000 3.96463 0.00000 0.00000 3.96463 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38911 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.80981 *10**21 V / m**2 V20 TOT/SRF= 1.06707 0.16536 V22 TOT/SRF= 1.30161 0.27920 V22M TOT/SRF= -0.53027 0.06379 V21 TOT/SRF= -2.82661 -0.53490 V21M TOT/SRF= -0.81858 0.01566 0.68553 -0.53027 -2.82661 3.80981 0.00000 0.00000 -0.53027 -1.91768 -0.81858 0.00000 -2.84714 0.00000 -2.82661 -0.81858 1.23215 0.00000 0.00000 -0.96268 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49463 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.517697124 -1.016428808 -5.423269681 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.809065983 -53.729142818 21.332306999 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.719295956 26.952423157 42.866475493 37.010029046 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457185E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457185E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187396E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187396E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232956E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232956E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192626E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192626E-03 :DEN : DENSITY INTEGRAL = -30184.33362963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89886 v5,v5c,v5x -1.82709 -0.92823 -0.89886 :VZERY:v0,v0c,v0x -1.22120 -0.29032 -0.93089 v5,v5c,v5x -1.22120 -0.29032 -0.93089 :VZERX:v0,v0c,v0x -1.87915 -0.96766 -0.91149 v5,v5c,v5x -1.87915 -0.96766 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 186 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 92 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228331 -4.0226376 -4.0224613 -4.0222797 -2.1129006 :EIG00006: -2.1119829 -2.1118847 -2.1107109 -2.1008072 -2.1005696 :EIG00011: -2.0997201 -2.0994802 -2.0968538 -2.0962993 -2.0952537 :EIG00016: -2.0949510 -1.6363861 -1.6317471 -1.6276670 -1.6243900 :EIG00021: -0.7223365 -0.6818284 -0.6774847 -0.6646683 -0.6567393 :EIG00026: -0.6532393 -0.6304347 -0.6301374 -0.6256545 -0.6224061 :EIG00031: -0.6103601 -0.6081159 -0.4456991 -0.4410332 -0.4370476 :EIG00036: -0.4338096 -0.4214519 -0.4150652 -0.4123155 -0.4094962 :EIG00041: -0.4072519 -0.3813810 -0.3613067 -0.3586796 0.2400120 :EIG00046: 0.2597953 0.2707350 0.2765117 0.3163021 0.3192616 :EIG00051: 0.3225795 0.3490278 0.3503233 0.3521238 0.3617390 :EIG00056: 0.3690213 0.3768574 0.3775886 0.3837099 0.3847298 :EIG00061: 0.3889913 0.3955369 0.4069000 0.4268176 0.4323767 :EIG00066: 0.4506027 0.4594077 0.4721980 0.4788117 0.4810386 :EIG00071: 0.4988693 0.5094682 0.5147776 0.5162928 0.5196362 :EIG00076: 0.5271443 0.5412437 0.5505143 0.5529998 0.5584399 :EIG00081: 0.7171062 0.7287061 0.7309320 0.7435568 0.8044478 :EIG00086: 0.8047906 0.8208461 0.8294956 0.8368689 0.8403961 :EIG00091: 0.8505958 0.8517366 0.8999728 0.9051549 0.9069721 :EIG00096: 0.9136920 0.9151537 0.9201665 0.9217969 0.9252367 :EIG00101: 0.9291721 0.9310181 0.9320565 0.9331068 0.9341532 :EIG00106: 0.9374060 0.9387355 0.9388378 0.9394002 0.9406304 :EIG00111: 0.9432666 0.9444488 0.9454870 0.9481967 0.9486480 :EIG00116: 0.9499724 0.9514119 0.9527451 0.9547395 0.9553766 :EIG00121: 0.9561372 0.9590916 0.9596761 0.9621606 0.9711035 :EIG00126: 0.9937685 1.0072397 1.0137432 1.0160089 1.0207290 :EIG00131: 1.0486500 1.0757672 1.0829952 1.0982464 1.0992448 :EIG00136: 1.1002792 1.1064302 1.1133889 1.1190912 1.1341424 :EIG00141: 1.1368216 1.1606492 1.1944267 1.1991683 1.2131416 :EIG00146: 1.2257043 1.2283651 1.2356097 1.2441016 1.3783298 :EIG00151: 1.4538393 1.4624947 1.5237406 1.5531720 1.5910422 :EIG00156: 1.6538997 1.6833395 1.6872858 1.6936190 1.7096585 :EIG00161: 1.7201107 1.7325418 1.7492337 1.7607443 1.7720997 :EIG00166: 1.7729901 1.7886873 1.8136519 1.8147233 1.8312692 :EIG00171: 1.8375861 1.8764890 1.8909645 1.9086218 1.9132080 :EIG00176: 1.9480126 1.9626944 1.9673317 1.9979906 2.0056763 :EIG00181: 2.0506829 2.0674117 2.0757617 2.1087238 2.1123457 :EIG00186: 2.1399562 2.1451764 2.1517845 2.1595838 2.2357781 :EIG00191: 2.2456626 2.2484963 2.2676449 2.2740160 2.2902277 :EIG00196: 2.3013200 2.3063171 2.3248699 2.3275328 2.4013281 :EIG00201: 2.4089733 2.4188577 2.4373544 2.4658296 2.4814144 :EIG00206: 2.4942546 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4113 0.0330 1.9981 1.9986 1.9984 0.5217 0.4249 0.5007 0.3746 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3486 0.1517 0.3660 2.3607 0.6604 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11462 -1.22474 0.18945 -1.30407 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92224 9.28267 1.90369 3.01854 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641895 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4087 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40704 -0.22471 -0.75888 3.16592 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636642 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8931 0.4115 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48056 -0.60813 -1.50349 1.02292 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.934039 :SUM : SUM OF EIGENVALUES = -85.000703064 :XSUM : SUM OF EIGENVALUES = -118.383635621 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010517973 Phidc= 30.4944600401 Eimp-TrlogGimp= -2.88116372523 Tr(Sigma*G)/2-Phidc= -19.3934082428 = 16.8338204596 sum_i Sigma_oo(i)*n(i)/2= 17.4424867981 *n/2= 17.5200773149 :EORB -5.70155736072 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076977283 Ry :2S 001: 2S -43.154875526 Ry :2PP001: 2P* -36.189556413 Ry :2P 001: 2P -35.667898774 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.459122606 0.337284508 -0.311500768 0.000000000 :1S 002: 1S -2844.592391563 Ry :2S 002: 2S -451.578016821 Ry :2PP002: 2P* -425.792121702 Ry :2P 002: 2P -395.426846449 Ry :3S 002: 3S -95.583407024 Ry :3PP002: 3P* -84.717421831 Ry :3P 002: 3P -78.798943467 Ry :3DD002: 3D* -59.777122327 Ry :3D 002: 3D -58.510967938 Ry :4S 002: 4S -18.288230796 Ry :4PP002: 4P* -14.291297097 Ry :4P 002: 4P -13.033387899 Ry :4DD002: 4D* -6.484632344 Ry :4D 002: 4D -6.266461216 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.407698422 31.257171987 -16.634130783 0.000000000 :1S 003: 1S -36.456922889 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.146431171 -15.819110635 -28.330660898 -25.301347591 :1S 004: 1S -36.455216487 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846923 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215308 0.000000 9866.113988 9983.329296 :RTO002: 2 491.755670 0.000000 537553.461694 538045.217364 :RTO003: 3 14.967628 0.000000 304.062631 319.030259 :RTO004: 4 14.962419 0.000000 304.064459 319.026878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2437873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5331277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227903 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418949 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366422 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92818 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3197137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228593 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418852 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009855 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000784 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000376 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000431 :DIS : CHARGE DISTANCE ( 0.0009855 for atom 1 spin 1) 0.0002375 :BIG check (qbig,qrms,qtot) 0.328D-03 0.313D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51012 DISTAN 1.650E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 6.917E-04 % Step History 1 9.0440E-02 9.6751E-01 2.0148E-02 1.0000E+00 2 8.7166E-02 1.6526E-01 1.1392E-01 1.0000E+00 3 1.0633E-01 3.6663E+00 7.3908E-01 1.0000E+00 4 8.5607E-02 3.9940E-01 6.0390E-02 1.0000E+00 5 9.2899E-02 1.0368E+00 1.3560E-01 1.0000E+00 6 9.4838E-02 1.7171E+00 1.0844E-01 1.0000E+00 7 7.1625E-02 1.1774E+00 6.3353E-02 1.0000E+00 8 5.7315E-02 1.1774E+00 5.1587E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 76 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.876289E+00 0.000000E+00 5.621948E-01 5.390824E+00 7.220277E+00 0.000000E+00 2 8.247033E-01 0.000000E+00 5.539573E-01 2.328819E+00 3.186004E+00 0.000000E+00 3 9.368701E-03 2.015915E-03 -3.088485E-02 2.204371E-01 2.074431E-01 0.000000E+00 4 9.368701E-03 -2.015915E-03 6.731495E-01 3.707707E-02 7.922275E-02 0.000000E+00 5 1.146861E-03 0.000000E+00 6.690725E-02 1.657030E-02 1.779710E-02 0.000000E+00 6 -7.259881E-04 0.000000E+00 9.107174E-02 5.390962E-03 8.362120E-03 0.000000E+00 7 -8.482308E-06 0.000000E+00 4.087666E-01 1.360240E-05 1.572653E-05 0.000000E+00 8 2.255829E-05 0.000000E+00 3.950017E-01 8.678492E-04 1.042755E-03 0.000000E+00 :INFO : / 0.182D+01 0.287D+01 :INFO : Ratio Explained 1.296E-06 Expected diagonalization 2.9453E+00 2.5000E-04 :INFO : Singular value 7.438E+00 Weight 1.000E+00 Projections 3.858E-04 1.398E-03 :INFO : Singular value 3.327E+00 Weight 1.000E+00 Projections 4.201E-04 -1.292E-03 :INFO : Singular value 2.275E-01 Weight 1.000E+00 Projections 1.510E-03 -1.310E-03 :INFO : Singular value 6.931E-02 Weight 1.000E+00 Projections -2.937E-04 1.969E-05 :INFO : Singular value 2.057E-02 Weight 9.999E-01 Projections -1.369E-03 5.939E-04 :INFO : Singular value 7.096E-03 Weight 9.988E-01 Projections 4.065E-03 -1.231E-03 :INFO : Singular value 1.032E-03 Weight 9.446E-01 Projections 5.636E-04 -3.787E-03 :INFO : Singular value 1.569E-05 Weight 3.925E-03 Projections -4.047E-04 1.550E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 12.96 4.883E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 7.46 1.497E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.498D-01 0.200D+00 0.299D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 4.08 RED 1.052 PRED 0.052 NEXT 0.050 COND 9.28E-01 :INFOA : Angle MSEC to MSR1 Full 138.94 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.823E-05 |PRATT|= 3.040E-03 ANGLE= 165.1 DEGREES :DIRQ : |MSR1|= 6.605E-05 |PRATT|= 2.532E-03 ANGLE= 89.1 DEGREES :DIR : |MSR1|= 9.497E-05 |PRATT|= 3.956E-03 ANGLE= 121.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.050 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3197876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320914 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228573 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418838 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76870526 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.775 -0.679 -5.735 0.000 partial forces :FOR003: 3.ATOM 22.958 -22.472 4.698 0.000 partial forces :FOR004: 4.ATOM 21.733 11.133 14.536 11.709 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.735 0.000 -0.679 partial forces :FCA003: 3.ATOM 4.698 0.000 -22.472 partial forces :FCA004: 4.ATOM 11.133 14.536 11.709 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.734770449 0.000000000 -0.679144300 partial forces :FGL003: 3.ATOM 4.698176216 0.000000000 -22.471970831 partial forces :FGL004: 4.ATOM 11.133312522 14.535814595 11.708681455 partial forces ------- LaVO3.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 2.00772 *10**21 V / m**2 V20 TOT/SRF= -1.14427 -0.02564 V22 TOT/SRF= 0.46462 0.00620 V22M TOT/SRF= -1.26392 -0.04726 V21 TOT/SRF= -0.43144 -0.00655 V21M TOT/SRF= -0.55146 -0.00490 1.12526 -1.26392 -0.43144 2.00772 0.00000 0.00000 -1.26392 0.19603 -0.55146 0.00000 -0.23590 0.00000 -0.43144 -0.55146 -1.32129 0.00000 0.00000 -1.77181 MAIN DIRECTIONS OF THE EFG 1.0000 0.6816 0.3768 -0.6931 1.0000 0.5222 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76500 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41564 *10**21 V / m**2 V20 TOT/SRF= 2.61619 0.00735 V22 TOT/SRF= -3.41750 -0.01249 V22M TOT/SRF= 9.29695 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92796 9.29695 0.00000 -11.41564 0.00000 0.00000 9.29695 1.90705 0.00000 0.00000 8.39473 0.00000 0.00000 0.00000 3.02091 0.00000 0.00000 3.02091 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96475 *10**21 V / m**2 V20 TOT/SRF= 3.43358 0.62772 V22 TOT/SRF= -0.70823 0.09525 V22M TOT/SRF= -0.30546 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69061 -0.30546 0.00000 -2.75368 0.00000 0.00000 -0.30546 -1.27414 0.00000 0.00000 -1.21108 0.00000 0.00000 0.00000 3.96475 0.00000 0.00000 3.96475 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38908 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.80994 *10**21 V / m**2 V20 TOT/SRF= 1.06710 0.16536 V22 TOT/SRF= 1.30166 0.27920 V22M TOT/SRF= -0.53025 0.06379 V21 TOT/SRF= -2.82670 -0.53491 V21M TOT/SRF= -0.81855 0.01566 0.68557 -0.53025 -2.82670 3.80994 0.00000 0.00000 -0.53025 -1.91775 -0.81855 0.00000 -2.84717 0.00000 -2.82670 -0.81855 1.23218 0.00000 0.00000 -0.96277 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49460 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.525140194 -1.020474041 -5.430083507 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.813331153 -53.733885396 21.331920196 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.723971055 26.954492871 42.870037061 37.012319320 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457182E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457182E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187413E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187413E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232955E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232955E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192614E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192614E-03 :DEN : DENSITY INTEGRAL = -30184.33387710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89886 v5,v5c,v5x -1.82709 -0.92823 -0.89886 :VZERY:v0,v0c,v0x -1.22121 -0.29032 -0.93089 v5,v5c,v5x -1.22121 -0.29032 -0.93089 :VZERX:v0,v0c,v0x -1.87916 -0.96767 -0.91149 v5,v5c,v5x -1.87916 -0.96767 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 201 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228391 -4.0226436 -4.0224673 -4.0222856 -2.1129046 :EIG00006: -2.1119869 -2.1118887 -2.1107149 -2.1008131 -2.1005756 :EIG00011: -2.0997261 -2.0994862 -2.0968606 -2.0963061 -2.0952606 :EIG00016: -2.0949578 -1.6363833 -1.6317442 -1.6276642 -1.6243872 :EIG00021: -0.7223359 -0.6818276 -0.6774838 -0.6646673 -0.6567381 :EIG00026: -0.6532382 -0.6304344 -0.6301370 -0.6256535 -0.6224058 :EIG00031: -0.6103592 -0.6081159 -0.4456968 -0.4410307 -0.4370450 :EIG00036: -0.4338069 -0.4214491 -0.4150626 -0.4123130 -0.4094936 :EIG00041: -0.4072495 -0.3813789 -0.3613046 -0.3586775 0.2400118 :EIG00046: 0.2597947 0.2707353 0.2765117 0.3163012 0.3192601 :EIG00051: 0.3225778 0.3490280 0.3503239 0.3521241 0.3617392 :EIG00056: 0.3690218 0.3768580 0.3775891 0.3837101 0.3847301 :EIG00061: 0.3889916 0.3955375 0.4069007 0.4268186 0.4323772 :EIG00066: 0.4506036 0.4594088 0.4721991 0.4788132 0.4810395 :EIG00071: 0.4988704 0.5094692 0.5147787 0.5162929 0.5196361 :EIG00076: 0.5271446 0.5412443 0.5505148 0.5530003 0.5584402 :EIG00081: 0.7171036 0.7287023 0.7309283 0.7435527 0.8044444 :EIG00086: 0.8047873 0.8208435 0.8294915 0.8368647 0.8403920 :EIG00091: 0.8505935 0.8517331 0.8999701 0.9051504 0.9069693 :EIG00096: 0.9136937 0.9151546 0.9201694 0.9217993 0.9252395 :EIG00101: 0.9291737 0.9310195 0.9320573 0.9331095 0.9341560 :EIG00106: 0.9374087 0.9387379 0.9388403 0.9394028 0.9406333 :EIG00111: 0.9432682 0.9444514 0.9454897 0.9481995 0.9486506 :EIG00116: 0.9499752 0.9514146 0.9527481 0.9547423 0.9553794 :EIG00121: 0.9561399 0.9590942 0.9596790 0.9621635 0.9711061 :EIG00126: 0.9937708 1.0072368 1.0137453 1.0160110 1.0207307 :EIG00131: 1.0486524 1.0757664 1.0829964 1.0982458 1.0992445 :EIG00136: 1.1002791 1.1064310 1.1133898 1.1190928 1.1341414 :EIG00141: 1.1368216 1.1606504 1.1944292 1.1991709 1.2131435 :EIG00146: 1.2257063 1.2283670 1.2356116 1.2441041 1.3783311 :EIG00151: 1.4538408 1.4624964 1.5237421 1.5531733 1.5910436 :EIG00156: 1.6538996 1.6833404 1.6872872 1.6936207 1.7096592 :EIG00161: 1.7201112 1.7325434 1.7492352 1.7607446 1.7720997 :EIG00166: 1.7729909 1.7886878 1.8136532 1.8147245 1.8312699 :EIG00171: 1.8375869 1.8764902 1.8909656 1.9086228 1.9132086 :EIG00176: 1.9480139 1.9626952 1.9673327 1.9979918 2.0056776 :EIG00181: 2.0506835 2.0674124 2.0757631 2.1087244 2.1123458 :EIG00186: 2.1399580 2.1451768 2.1517853 2.1595847 2.2357796 :EIG00191: 2.2456642 2.2484976 2.2676460 2.2740175 2.2902291 :EIG00196: 2.3013212 2.3063184 2.3248712 2.3275343 2.4013292 :EIG00201: 2.4089743 2.4188589 2.4373552 2.4658312 2.4814153 :EIG00206: 2.4942556 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4113 0.0330 1.9981 1.9986 1.9984 0.5217 0.4249 0.5007 0.3746 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3486 0.1517 0.3660 2.3608 0.6604 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11473 -1.22488 0.18945 -1.30418 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92218 9.28260 1.90363 3.01855 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4087 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40710 -0.22470 -0.75895 3.16605 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636644 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8931 0.4115 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48061 -0.60812 -1.50356 1.02295 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.934112 :SUM : SUM OF EIGENVALUES = -85.000731402 :XSUM : SUM OF EIGENVALUES = -118.383730573 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010517973 Phidc= 30.4944600401 Eimp-TrlogGimp= -2.88116372523 Tr(Sigma*G)/2-Phidc= -19.3934082428 = 16.8338204596 sum_i Sigma_oo(i)*n(i)/2= 17.4424867981 *n/2= 17.5200773149 :EORB -5.70155736072 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076982934 Ry :2S 001: 2S -43.154882347 Ry :2PP001: 2P* -36.189563113 Ry :2P 001: 2P -35.667905481 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.458218612 0.340711858 -0.306397987 0.000000000 :1S 002: 1S -2844.592388078 Ry :2S 002: 2S -451.578013387 Ry :2PP002: 2P* -425.792118272 Ry :2P 002: 2P -395.426843020 Ry :3S 002: 3S -95.583403689 Ry :3PP002: 3P* -84.717418491 Ry :3P 002: 3P -78.798940134 Ry :3DD002: 3D* -59.777118974 Ry :3D 002: 3D -58.510964588 Ry :4S 002: 4S -18.288227641 Ry :4PP002: 4P* -14.291293953 Ry :4P 002: 4P -13.033384765 Ry :4DD002: 4D* -6.484629240 Ry :4D 002: 4D -6.266458117 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.409152685 31.259205447 -16.633405206 0.000000000 :1S 003: 1S -36.456921729 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.148448219 -15.820076329 -28.332213658 -25.302285372 :1S 004: 1S -36.455217965 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846923 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215120 0.000000 9866.113974 9983.329094 :RTO002: 2 491.750980 0.000000 537553.461641 538045.212621 :RTO003: 3 14.967575 0.000000 304.062632 319.030206 :RTO004: 4 14.962426 0.000000 304.064461 319.026887 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2437677 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5331561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228548 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418879 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366437 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92851 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3197876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320914 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228573 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418838 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000452 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000386 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000469 :DIS : CHARGE DISTANCE ( 0.0010141 for atom 1 spin 1) 0.0002383 :BIG check (qbig,qrms,qtot) 0.338D-03 0.322D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51014 DISTAN 1.811E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 7.034E-04 % Step History 1 8.7166E-02 1.6526E-01 1.1392E-01 1.0000E+00 2 1.0633E-01 3.6663E+00 7.3908E-01 1.0000E+00 3 8.5607E-02 3.9940E-01 6.0390E-02 1.0000E+00 4 9.2899E-02 1.0368E+00 1.3560E-01 1.0000E+00 5 9.4838E-02 1.7171E+00 1.0844E-01 1.0000E+00 6 7.1625E-02 1.1774E+00 6.3353E-02 1.0000E+00 7 5.7315E-02 1.0521E+00 5.1587E-02 1.0000E+00 8 4.9814E-02 1.0521E+00 5.0166E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 77 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.839427E+00 0.000000E+00 5.263662E-01 6.235722E+00 7.942711E+00 0.000000E+00 2 4.004338E-01 0.000000E+00 -1.225636E-02 1.500627E+00 1.986831E+00 0.000000E+00 3 -5.861610E-03 0.000000E+00 6.348534E-01 2.062829E-01 2.159855E-01 0.000000E+00 4 3.944050E-03 0.000000E+00 8.394278E-02 2.697016E-02 5.036735E-02 0.000000E+00 5 -1.837358E-03 0.000000E+00 1.060357E-01 2.319268E-02 3.170188E-02 0.000000E+00 6 -5.977528E-04 0.000000E+00 3.712044E-01 2.022052E-04 2.126675E-04 0.000000E+00 7 2.184936E-04 0.000000E+00 2.919896E-01 3.910373E-03 5.103148E-03 0.000000E+00 8 6.124588E-05 0.000000E+00 2.336522E-01 3.093280E-03 2.875354E-03 0.000000E+00 :INFO : / 0.219D+01 0.339D+01 :INFO : Ratio Explained 2.367E-07 Expected diagonalization 1.5751E-03 2.5000E-04 :INFO : Singular value 8.071E+00 Weight 1.000E+00 Projections 4.634E-04 1.406E-03 :INFO : Singular value 2.126E+00 Weight 1.000E+00 Projections 1.918E-03 -1.533E-03 :INFO : Singular value 2.139E-01 Weight 1.000E+00 Projections -6.257E-04 7.171E-04 :INFO : Singular value 4.798E-02 Weight 1.000E+00 Projections 1.346E-03 -9.125E-04 :INFO : Singular value 3.185E-02 Weight 9.999E-01 Projections 2.281E-03 -1.345E-03 :INFO : Singular value 5.551E-03 Weight 9.980E-01 Projections 7.865E-04 1.775E-04 :INFO : Singular value 2.600E-03 Weight 9.908E-01 Projections -1.876E-03 2.818E-03 :INFO : Singular value 2.098E-04 Weight 4.132E-01 Projections 1.469E-04 -7.210E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 14.14 2.699E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 4.15 1.802E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.450D-01 0.200D+00 0.272D+01 0.450D-01 :DIRM : MEMORY 8/8 RESCALE 3.98 RED 1.064 PRED 0.050 NEXT 0.055 COND 7.73E-01 :INFOA : Angle MSEC to MSR1 Full 135.70 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.362E-05 |PRATT|= 3.253E-03 ANGLE= 153.4 DEGREES :DIRQ : |MSR1|= 9.610E-05 |PRATT|= 2.574E-03 ANGLE= 102.5 DEGREES :DIR : |MSR1|= 1.153E-04 |PRATT|= 4.149E-03 ANGLE= 119.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.045 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3198073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320789 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228924 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418809 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76865312 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.777 -0.680 -5.736 0.000 partial forces :FOR003: 3.ATOM 22.961 -22.475 4.699 0.000 partial forces :FOR004: 4.ATOM 21.736 11.134 14.538 11.710 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.736 0.000 -0.680 partial forces :FCA003: 3.ATOM 4.699 0.000 -22.475 partial forces :FCA004: 4.ATOM 11.134 14.538 11.710 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.736481494 0.000000000 -0.679762183 partial forces :FGL003: 3.ATOM 4.698514990 0.000000000 -22.474679949 partial forces :FGL004: 4.ATOM 11.134416542 14.537823403 11.710033948 partial forces ------- LaVO3.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24375E+00 :EFG001: EFG = 2.00745 *10**21 V / m**2 V20 TOT/SRF= -1.14414 -0.02564 V22 TOT/SRF= 0.46458 0.00621 V22M TOT/SRF= -1.26373 -0.04726 V21 TOT/SRF= -0.43141 -0.00655 V21M TOT/SRF= -0.55140 -0.00489 1.12514 -1.26373 -0.43141 2.00745 0.00000 0.00000 -1.26373 0.19599 -0.55140 0.00000 -0.23584 0.00000 -0.43141 -0.55140 -1.32113 0.00000 0.00000 -1.77162 MAIN DIRECTIONS OF THE EFG 1.0000 0.6816 0.3767 -0.6931 1.0000 0.5222 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76504 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41560 *10**21 V / m**2 V20 TOT/SRF= 2.61619 0.00735 V22 TOT/SRF= -3.41755 -0.01249 V22M TOT/SRF= 9.29689 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92800 9.29689 0.00000 -11.41560 0.00000 0.00000 9.29689 1.90709 0.00000 0.00000 8.39468 0.00000 0.00000 0.00000 3.02091 0.00000 0.00000 3.02091 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96495 *10**21 V / m**2 V20 TOT/SRF= 3.43375 0.62774 V22 TOT/SRF= -0.70821 0.09525 V22M TOT/SRF= -0.30546 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69068 -0.30546 0.00000 -2.75375 0.00000 0.00000 -0.30546 -1.27427 0.00000 0.00000 -1.21120 0.00000 0.00000 0.00000 3.96495 0.00000 0.00000 3.96495 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38905 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.81012 *10**21 V / m**2 V20 TOT/SRF= 1.06715 0.16536 V22 TOT/SRF= 1.30172 0.27921 V22M TOT/SRF= -0.53023 0.06379 V21 TOT/SRF= -2.82684 -0.53492 V21M TOT/SRF= -0.81853 0.01566 0.68560 -0.53023 -2.82684 3.81012 0.00000 0.00000 -0.53023 -1.91784 -0.81853 0.00000 -2.84723 0.00000 -2.82684 -0.81853 1.23224 0.00000 0.00000 -0.96289 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49456 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.568741334 -1.051881921 -5.468493803 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.824209143 -53.747032141 21.328284017 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.735401802 26.960633070 42.878565656 37.017340680 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457194E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457194E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187454E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187454E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233021E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233021E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192721E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192721E-03 :DEN : DENSITY INTEGRAL = -30184.33893370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89886 v5,v5c,v5x -1.82709 -0.92823 -0.89886 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87916 -0.96767 -0.91149 v5,v5c,v5x -1.87916 -0.96767 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 168 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 188 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228504 -4.0226549 -4.0224786 -4.0222969 -2.1129150 :EIG00006: -2.1119973 -2.1118990 -2.1107253 -2.1008243 -2.1005868 :EIG00011: -2.0997373 -2.0994973 -2.0968722 -2.0963177 -2.0952722 :EIG00016: -2.0949695 -1.6363627 -1.6317235 -1.6276433 -1.6243662 :EIG00021: -0.7223404 -0.6818310 -0.6774861 -0.6646693 -0.6567380 :EIG00026: -0.6532390 -0.6304410 -0.6301436 -0.6256554 -0.6224129 :EIG00031: -0.6103624 -0.6081254 -0.4456834 -0.4410156 -0.4370289 :EIG00036: -0.4337906 -0.4214320 -0.4150469 -0.4122979 -0.4094778 :EIG00041: -0.4072351 -0.3813675 -0.3612929 -0.3586657 0.2400054 :EIG00046: 0.2597862 0.2707299 0.2765087 0.3162950 0.3192497 :EIG00051: 0.3225673 0.3490219 0.3503200 0.3521174 0.3617341 :EIG00056: 0.3690196 0.3768563 0.3775853 0.3837052 0.3847248 :EIG00061: 0.3889862 0.3955334 0.4068962 0.4268185 0.4323746 :EIG00066: 0.4506014 0.4594064 0.4721959 0.4788134 0.4810349 :EIG00071: 0.4988684 0.5094657 0.5147759 0.5162849 0.5196274 :EIG00076: 0.5271372 0.5412384 0.5505089 0.5529947 0.5584336 :EIG00081: 0.7170965 0.7286942 0.7309199 0.7435437 0.8044376 :EIG00086: 0.8047793 0.8208373 0.8294825 0.8368563 0.8403835 :EIG00091: 0.8505887 0.8517252 0.8999665 0.9051409 0.9069667 :EIG00096: 0.9137064 0.9151666 0.9201935 0.9218215 0.9252621 :EIG00101: 0.9291916 0.9310367 0.9320712 0.9331334 0.9341812 :EIG00106: 0.9374334 0.9387597 0.9388635 0.9394269 0.9406577 :EIG00111: 0.9432871 0.9444757 0.9455143 0.9482241 0.9486745 :EIG00116: 0.9499998 0.9514377 0.9527738 0.9547665 0.9554044 :EIG00121: 0.9561646 0.9591173 0.9597031 0.9621880 0.9711246 :EIG00126: 0.9937854 1.0072310 1.0137546 1.0160219 1.0207380 :EIG00131: 1.0486626 1.0757672 1.0830001 1.0982459 1.0992453 :EIG00136: 1.1002806 1.1064351 1.1133952 1.1190990 1.1341411 :EIG00141: 1.1368240 1.1606573 1.1944412 1.1991833 1.2131511 :EIG00146: 1.2257139 1.2283751 1.2356197 1.2441155 1.3783329 :EIG00151: 1.4538438 1.4625002 1.5237454 1.5531759 1.5910466 :EIG00156: 1.6538967 1.6833415 1.6872891 1.6936242 1.7096589 :EIG00161: 1.7201104 1.7325467 1.7492387 1.7607428 1.7720955 :EIG00166: 1.7729915 1.7886876 1.8136557 1.8147258 1.8312699 :EIG00171: 1.8375886 1.8764924 1.8909683 1.9086262 1.9132083 :EIG00176: 1.9480167 1.9626953 1.9673328 1.9979926 2.0056782 :EIG00181: 2.0506838 2.0674133 2.0757663 2.1087253 2.1123454 :EIG00186: 2.1399641 2.1451776 2.1517871 2.1595871 2.2357840 :EIG00191: 2.2456692 2.2485003 2.2676483 2.2740212 2.2902319 :EIG00196: 2.3013228 2.3063211 2.3248725 2.3275373 2.4013305 :EIG00201: 2.4089750 2.4188602 2.4373555 2.4658352 2.4814143 :EIG00206: 2.4942565 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4113 0.0330 1.9981 1.9986 1.9984 0.5217 0.4249 0.5007 0.3746 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3478 0.1517 0.3662 2.3608 0.6604 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11488 -1.22494 0.18927 -1.30415 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724325 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0706 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4584 0.3629 0.4338 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92223 9.28259 1.90341 3.01882 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7082 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3934 3.8932 0.4087 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40727 -0.22467 -0.75919 3.16646 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636680 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4115 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48074 -0.60809 -1.50381 1.02308 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.934280 :SUM : SUM OF EIGENVALUES = -85.000951356 :XSUM : SUM OF EIGENVALUES = -118.384511460 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010517973 Phidc= 30.4944600401 Eimp-TrlogGimp= -2.88116372523 Tr(Sigma*G)/2-Phidc= -19.3934082428 = 16.8338204596 sum_i Sigma_oo(i)*n(i)/2= 17.4424867981 *n/2= 17.5200773149 :EORB -5.70155736072 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076986817 Ry :2S 001: 2S -43.154890708 Ry :2PP001: 2P* -36.189570948 Ry :2P 001: 2P -35.667913356 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.456200112 0.366142377 -0.272136550 0.000000000 :1S 002: 1S -2844.592351234 Ry :2S 002: 2S -451.577978682 Ry :2PP002: 2P* -425.792083301 Ry :2P 002: 2P -395.426808161 Ry :3S 002: 3S -95.583370759 Ry :3PP002: 3P* -84.717385468 Ry :3P 002: 3P -78.798907208 Ry :3DD002: 3D* -59.777085848 Ry :3D 002: 3D -58.510931493 Ry :4S 002: 4S -18.288196625 Ry :4PP002: 4P* -14.291263042 Ry :4P 002: 4P -13.033353983 Ry :4DD002: 4D* -6.484598937 Ry :4D 002: 4D -6.266427880 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.413931777 31.265690271 -16.631391277 0.000000000 :1S 003: 1S -36.456921406 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.154537179 -15.822983113 -28.336905462 -25.305116571 :1S 004: 1S -36.455236623 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846922 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215083 0.000000 9866.113902 9983.328985 :RTO002: 2 491.746593 0.000000 537553.460950 538045.207543 :RTO003: 3 14.967582 0.000000 304.062635 319.030217 :RTO004: 4 14.962509 0.000000 304.064477 319.026985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2436644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5332004 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227938 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418942 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366800 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92866 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3198073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320789 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228924 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000828 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000313 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001012 :DIS : CHARGE DISTANCE ( 0.0010595 for atom 1 spin 1) 0.0002752 :BIG check (qbig,qrms,qtot) 0.353D-03 0.339D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51015 DISTAN 1.912E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 7.373E-04 % Step History 1 1.0633E-01 3.6663E+00 7.3908E-01 1.0000E+00 2 8.5607E-02 3.9940E-01 6.0390E-02 1.0000E+00 3 9.2899E-02 1.0368E+00 1.3560E-01 1.0000E+00 4 9.4838E-02 1.7171E+00 1.0844E-01 1.0000E+00 5 7.1625E-02 1.1774E+00 6.3353E-02 1.0000E+00 6 5.7315E-02 1.0521E+00 5.1587E-02 1.0000E+00 7 4.9814E-02 1.0643E+00 5.0166E-02 1.0000E+00 8 4.5039E-02 1.0643E+00 5.5107E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 78 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.462656E+00 0.000000E+00 -2.471267E-03 6.641727E+00 8.093011E+00 0.000000E+00 2 4.958087E-01 0.000000E+00 6.037209E-01 8.387840E-01 1.322346E+00 0.000000E+00 3 8.030565E-02 0.000000E+00 1.011955E-01 4.374807E-01 5.358323E-01 0.000000E+00 4 5.755327E-03 0.000000E+00 1.215195E-01 6.618018E-02 7.179073E-02 0.000000E+00 5 4.748544E-04 0.000000E+00 3.534953E-01 1.309287E-02 1.974829E-02 0.000000E+00 6 1.388890E-04 4.675875E-05 3.035423E-01 1.769450E-03 1.829126E-03 0.000000E+00 7 1.388890E-04 -4.675875E-05 2.733491E-01 8.819566E-04 8.924572E-05 0.000000E+00 8 1.412427E-05 0.000000E+00 2.909409E-01 8.405707E-05 6.451632E-04 0.000000E+00 :INFO : / 0.262D+01 0.454D+01 :INFO : Ratio Explained 1.557E-06 Expected diagonalization 5.1266E-04 2.5000E-04 :INFO : Singular value 8.118E+00 Weight 1.000E+00 Projections 2.273E-03 -1.489E-03 :INFO : Singular value 1.403E+00 Weight 1.000E+00 Projections -9.229E-04 1.433E-03 :INFO : Singular value 5.310E-01 Weight 1.000E+00 Projections 2.739E-03 1.426E-03 :INFO : Singular value 7.067E-02 Weight 1.000E+00 Projections 6.484E-04 -6.996E-04 :INFO : Singular value 1.933E-02 Weight 9.998E-01 Projections 1.084E-03 1.292E-03 :INFO : Singular value 1.846E-03 Weight 9.820E-01 Projections -2.692E-03 -1.568E-03 :INFO : Singular value 6.360E-04 Weight 8.662E-01 Projections -1.387E-04 3.364E-03 :INFO : Singular value 8.829E-05 Weight 1.109E-01 Projections 9.222E-04 -9.935E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 37.97 6.483E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 6.04 1.785E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.83 :INFO : Bounds 0.416D-01 0.200D+00 0.284D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 3.87 RED 1.053 PRED 0.055 NEXT 0.053 COND 9.57E-01 :INFOA : Angle MSEC to MSR1 Full 11.11 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.634E-04 |PRATT|= 3.341E-03 ANGLE= 8.0 DEGREES :DIRQ : |MSR1|= 1.742E-04 |PRATT|= 2.698E-03 ANGLE= 55.5 DEGREES :DIR : |MSR1|= 3.158E-04 |PRATT|= 4.294E-03 ANGLE= 33.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.042 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3195146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229042 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418869 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76852514 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.781 -0.686 -5.741 0.000 partial forces :FOR003: 3.ATOM 22.967 -22.481 4.697 0.000 partial forces :FOR004: 4.ATOM 21.741 11.138 14.542 11.712 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.741 0.000 -0.686 partial forces :FCA003: 3.ATOM 4.697 0.000 -22.481 partial forces :FCA004: 4.ATOM 11.138 14.542 11.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.740630353 0.000000000 -0.685739544 partial forces :FGL003: 3.ATOM 4.696892740 0.000000000 -22.481341870 partial forces :FGL004: 4.ATOM 11.137649957 14.541660194 11.712224109 partial forces ------- LaVO3.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 2.00771 *10**21 V / m**2 V20 TOT/SRF= -1.14426 -0.02564 V22 TOT/SRF= 0.46462 0.00621 V22M TOT/SRF= -1.26391 -0.04726 V21 TOT/SRF= -0.43145 -0.00655 V21M TOT/SRF= -0.55145 -0.00489 1.12526 -1.26391 -0.43145 2.00771 0.00000 0.00000 -1.26391 0.19602 -0.55145 0.00000 -0.23590 0.00000 -0.43145 -0.55145 -1.32128 0.00000 0.00000 -1.77181 MAIN DIRECTIONS OF THE EFG 1.0000 0.6816 0.3768 -0.6931 1.0000 0.5222 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76501 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28850E+00 :EFG002: EFG = -11.41559 *10**21 V / m**2 V20 TOT/SRF= 2.61618 0.00735 V22 TOT/SRF= -3.41752 -0.01249 V22M TOT/SRF= 9.29690 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92797 9.29690 0.00000 -11.41559 0.00000 0.00000 9.29690 1.90707 0.00000 0.00000 8.39468 0.00000 0.00000 0.00000 3.02090 0.00000 0.00000 3.02090 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96418 *10**21 V / m**2 V20 TOT/SRF= 3.43308 0.62771 V22 TOT/SRF= -0.70831 0.09525 V22M TOT/SRF= -0.30551 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69040 -0.30551 0.00000 -2.75348 0.00000 0.00000 -0.30551 -1.27378 0.00000 0.00000 -1.21070 0.00000 0.00000 0.00000 3.96418 0.00000 0.00000 3.96418 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38918 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80937 *10**21 V / m**2 V20 TOT/SRF= 1.06698 0.16536 V22 TOT/SRF= 1.30143 0.27920 V22M TOT/SRF= -0.53029 0.06379 V21 TOT/SRF= -2.82627 -0.53490 V21M TOT/SRF= -0.81861 0.01566 0.68541 -0.53029 -2.82627 3.80937 0.00000 0.00000 -0.53029 -1.91746 -0.81861 0.00000 -2.84695 0.00000 -2.82627 -0.81861 1.23205 0.00000 0.00000 -0.96242 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49471 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.569854252 -1.055670140 -5.468897233 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.816172571 -53.737651377 21.330134440 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.725278997 26.956207747 42.870807385 37.012394725 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457200E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457200E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187398E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187398E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233155E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233155E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192851E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192851E-03 :DEN : DENSITY INTEGRAL = -30184.33978205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92822 -0.92822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82708 -0.92822 -0.89886 v5,v5c,v5x -1.82708 -0.92822 -0.89886 :VZERY:v0,v0c,v0x -1.22121 -0.29032 -0.93088 v5,v5c,v5x -1.22121 -0.29032 -0.93088 :VZERX:v0,v0c,v0x -1.87914 -0.96765 -0.91149 v5,v5c,v5x -1.87914 -0.96765 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228227 -4.0226272 -4.0224509 -4.0222692 -2.1128899 :EIG00006: -2.1119722 -2.1118739 -2.1107001 -2.1007980 -2.1005606 :EIG00011: -2.0997111 -2.0994710 -2.0968456 -2.0962910 -2.0952455 :EIG00016: -2.0949428 -1.6363704 -1.6317312 -1.6276510 -1.6243739 :EIG00021: -0.7223454 -0.6818353 -0.6774906 -0.6646741 -0.6567424 :EIG00026: -0.6532435 -0.6304454 -0.6301480 -0.6256593 -0.6224172 :EIG00031: -0.6103659 -0.6081294 -0.4456910 -0.4410234 -0.4370368 :EIG00036: -0.4337986 -0.4214401 -0.4150546 -0.4123056 -0.4094855 :EIG00041: -0.4072424 -0.3813745 -0.3612999 -0.3586727 0.2400049 :EIG00046: 0.2597864 0.2707263 0.2765101 0.3162994 0.3192538 :EIG00051: 0.3225716 0.3490186 0.3503159 0.3521137 0.3617313 :EIG00056: 0.3690170 0.3768540 0.3775831 0.3837033 0.3847223 :EIG00061: 0.3889835 0.3955297 0.4068914 0.4268164 0.4323741 :EIG00066: 0.4505975 0.4594013 0.4721907 0.4788084 0.4810297 :EIG00071: 0.4988631 0.5094605 0.5147710 0.5162810 0.5196240 :EIG00076: 0.5271325 0.5412334 0.5505046 0.5529908 0.5584299 :EIG00081: 0.7171113 0.7287106 0.7309360 0.7435613 0.8044531 :EIG00086: 0.8047954 0.8208524 0.8294995 0.8368746 0.8404016 :EIG00091: 0.8506031 0.8517413 0.8999797 0.9051602 0.9069806 :EIG00096: 0.9137025 0.9151661 0.9201870 0.9218168 0.9252558 :EIG00101: 0.9291897 0.9310356 0.9320724 0.9331277 0.9341753 :EIG00106: 0.9374276 0.9387550 0.9388588 0.9394216 0.9406514 :EIG00111: 0.9432857 0.9444709 0.9455090 0.9482186 0.9486693 :EIG00116: 0.9499937 0.9514323 0.9527677 0.9547606 0.9553986 :EIG00121: 0.9561589 0.9591120 0.9596968 0.9621819 0.9711179 :EIG00126: 0.9937792 1.0072459 1.0137482 1.0160154 1.0207321 :EIG00131: 1.0486543 1.0757732 1.0829964 1.0982496 1.0992473 :EIG00136: 1.1002819 1.1064325 1.1133929 1.1190935 1.1341471 :EIG00141: 1.1368251 1.1606542 1.1944328 1.1991747 1.2131437 :EIG00146: 1.2257066 1.2283684 1.2356127 1.2441071 1.3783276 :EIG00151: 1.4538380 1.4624936 1.5237393 1.5531704 1.5910410 :EIG00156: 1.6538977 1.6833379 1.6872829 1.6936178 1.7096564 :EIG00161: 1.7201085 1.7325404 1.7492327 1.7607404 1.7720946 :EIG00166: 1.7729883 1.7886855 1.8136508 1.8147212 1.8312679 :EIG00171: 1.8375856 1.8764884 1.8909644 1.9086225 1.9132069 :EIG00176: 1.9480119 1.9626926 1.9673291 1.9979872 2.0056735 :EIG00181: 2.0506814 2.0674109 2.0757613 2.1087236 2.1123452 :EIG00186: 2.1399576 2.1451768 2.1517850 2.1595841 2.2357786 :EIG00191: 2.2456637 2.2484958 2.2676441 2.2740161 2.2902268 :EIG00196: 2.3013180 2.3063163 2.3248672 2.3275314 2.4013263 :EIG00201: 2.4089711 2.4188557 2.4373522 2.4658287 2.4814102 :EIG00206: 2.4942521 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4112 0.0330 1.9981 1.9986 1.9984 0.5217 0.4249 0.5007 0.3746 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3661 2.3607 0.6604 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11480 -1.22483 0.18924 -1.30405 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4555 0.2947 0.4584 0.3629 0.4338 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92229 9.28262 1.90346 3.01884 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8932 0.4086 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40702 -0.22468 -0.75886 3.16587 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636704 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4115 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48059 -0.60812 -1.50353 1.02294 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.933945 :SUM : SUM OF EIGENVALUES = -85.000785874 :XSUM : SUM OF EIGENVALUES = -118.384119189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010517973 Phidc= 30.4944600401 Eimp-TrlogGimp= -2.88116372523 Tr(Sigma*G)/2-Phidc= -19.3934082428 = 16.8338204596 sum_i Sigma_oo(i)*n(i)/2= 17.4424867981 *n/2= 17.5200773149 :EORB -5.70155736072 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076956640 Ry :2S 001: 2S -43.154856652 Ry :2PP001: 2P* -36.189537256 Ry :2P 001: 2P -35.667879641 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.457291232 0.368883196 -0.270259982 0.000000000 :1S 002: 1S -2844.592355380 Ry :2S 002: 2S -451.577982924 Ry :2PP002: 2P* -425.792087536 Ry :2P 002: 2P -395.426812400 Ry :3S 002: 3S -95.583375043 Ry :3PP002: 3P* -84.717389748 Ry :3P 002: 3P -78.798911496 Ry :3DD002: 3D* -59.777090127 Ry :3D 002: 3D -58.510935774 Ry :4S 002: 4S -18.288201470 Ry :4PP002: 4P* -14.291267942 Ry :4P 002: 4P -13.033358946 Ry :4DD002: 4D* -6.484604080 Ry :4D 002: 4D -6.266433049 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.407651110 31.257261615 -16.633861651 0.000000000 :1S 003: 1S -36.456921986 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.145830775 -15.818958269 -28.330081513 -25.301115210 :1S 004: 1S -36.455238633 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846922 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215166 0.000000 9866.113943 9983.329109 :RTO002: 2 491.742829 0.000000 537553.460823 538045.203653 :RTO003: 3 14.967712 0.000000 304.062633 319.030345 :RTO004: 4 14.962672 0.000000 304.064476 319.027147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2437086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5330710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227658 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419131 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92834 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3195146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229042 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418869 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001239 :DIS : CHARGE DISTANCE ( 0.0009066 for atom 1 spin 1) 0.0002595 :BIG check (qbig,qrms,qtot) 0.302D-03 0.294D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51009 DISTAN 1.635E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 6.515E-04 % Step History 1 8.5607E-02 3.9940E-01 6.0390E-02 1.0000E+00 2 9.2899E-02 1.0368E+00 1.3560E-01 1.0000E+00 3 9.4838E-02 1.7171E+00 1.0844E-01 1.0000E+00 4 7.1625E-02 1.1774E+00 6.3353E-02 1.0000E+00 5 5.7315E-02 1.0521E+00 5.1587E-02 1.0000E+00 6 4.9814E-02 1.0643E+00 5.0166E-02 1.0000E+00 7 4.5039E-02 1.0527E+00 5.5107E-02 1.0000E+00 8 4.1568E-02 1.0527E+00 5.2739E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 79 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 8.095060E-01 1.772229E-01 6.745532E-01 4.361556E+00 5.360622E+00 0.000000E+00 2 8.095060E-01 -1.772229E-01 1.072952E-02 2.618077E+00 3.266622E+00 0.000000E+00 3 7.504892E-01 0.000000E+00 3.346413E-02 9.357111E-01 1.654669E+00 0.000000E+00 4 3.013092E-03 0.000000E+00 2.501869E-01 7.429399E-02 8.041298E-02 0.000000E+00 5 1.859070E-04 1.629207E-04 2.383020E-01 5.556952E-03 6.205578E-03 0.000000E+00 6 1.859070E-04 -1.629207E-04 3.007836E-01 3.970737E-03 3.692278E-03 0.000000E+00 7 1.057489E-05 0.000000E+00 4.148032E-01 7.956107E-04 6.314789E-04 0.000000E+00 8 2.721148E-05 0.000000E+00 4.501015E-01 3.857050E-05 6.856491E-05 0.000000E+00 :INFO : / 0.213D+01 0.539D+01 :INFO : Ratio Explained 1.901E-06 Expected diagonalization 5.6992E+00 2.5000E-04 :INFO : Singular value 5.614E+00 Weight 1.000E+00 Projections -1.129E-03 -1.621E-03 :INFO : Singular value 3.150E+00 Weight 1.000E+00 Projections 8.594E-04 3.331E-04 :INFO : Singular value 1.658E+00 Weight 1.000E+00 Projections 1.356E-03 -1.434E-03 :INFO : Singular value 8.238E-02 Weight 1.000E+00 Projections 3.313E-03 -6.005E-04 :INFO : Singular value 6.340E-03 Weight 9.984E-01 Projections -1.551E-04 1.565E-03 :INFO : Singular value 3.674E-03 Weight 9.954E-01 Projections -2.970E-04 3.806E-03 :INFO : Singular value 6.115E-04 Weight 8.568E-01 Projections -3.043E-03 3.700E-03 :INFO : Singular value 6.717E-05 Weight 6.732E-02 Projections 3.545E-03 -9.914E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 40.89 5.933E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 52.22 4.408E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.97 :INFO : Bounds 0.428D-01 0.200D+00 0.152D+01 0.428D-01 :DIRM : MEMORY 8/8 RESCALE 3.92 RED 0.866 PRED 0.053 NEXT 0.099 COND 6.78E-01 :INFOA : Angle MSEC to MSR1 Full 16.18 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.492E-04 |PRATT|= 2.887E-03 ANGLE= 28.3 DEGREES :DIRQ : |MSR1|= 1.274E-03 |PRATT|= 2.384E-03 ANGLE= 50.1 DEGREES :DIR : |MSR1|= 1.430E-03 |PRATT|= 3.745E-03 ANGLE= 47.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.043 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3191414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418865 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366165 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76876282 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.780 -0.687 -5.739 0.000 partial forces :FOR003: 3.ATOM 22.966 -22.480 4.696 0.000 partial forces :FOR004: 4.ATOM 21.740 11.137 14.541 11.711 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.739 0.000 -0.687 partial forces :FCA003: 3.ATOM 4.696 0.000 -22.480 partial forces :FCA004: 4.ATOM 11.137 14.541 11.711 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.739157215 0.000000000 -0.686786944 partial forces :FGL003: 3.ATOM 4.696272789 0.000000000 -22.480389762 partial forces :FGL004: 4.ATOM 11.137249478 14.540725872 11.711279515 partial forces ------- LaVO3.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24382E+00 :EFG001: EFG = 1.99999 *10**21 V / m**2 V20 TOT/SRF= -1.14031 -0.02556 V22 TOT/SRF= 0.46326 0.00617 V22M TOT/SRF= -1.25862 -0.04715 V21 TOT/SRF= -0.43012 -0.00652 V21M TOT/SRF= -0.55013 -0.00487 1.12162 -1.25862 -0.43012 1.99999 0.00000 0.00000 -1.25862 0.19510 -0.55013 0.00000 -0.23402 0.00000 -0.43012 -0.55013 -1.31671 0.00000 0.00000 -1.76597 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76598 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28845E+00 :EFG002: EFG = -11.41543 *10**21 V / m**2 V20 TOT/SRF= 2.61602 0.00735 V22 TOT/SRF= -3.41675 -0.01248 V22M TOT/SRF= 9.29711 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92711 9.29711 0.00000 -11.41543 0.00000 0.00000 9.29711 1.90639 0.00000 0.00000 8.39471 0.00000 0.00000 0.00000 3.02072 0.00000 0.00000 3.02072 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47077 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71648E+00 :EFG003: EFG = 3.96008 *10**21 V / m**2 V20 TOT/SRF= 3.42953 0.62758 V22 TOT/SRF= -0.70878 0.09526 V22M TOT/SRF= -0.30577 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68882 -0.30577 0.00000 -2.75196 0.00000 0.00000 -0.30577 -1.27126 0.00000 0.00000 -1.20812 0.00000 0.00000 0.00000 3.96008 0.00000 0.00000 3.96008 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38985 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80540 *10**21 V / m**2 V20 TOT/SRF= 1.06601 0.16530 V22 TOT/SRF= 1.29997 0.27916 V22M TOT/SRF= -0.53061 0.06378 V21 TOT/SRF= -2.82330 -0.53479 V21M TOT/SRF= -0.81890 0.01567 0.68451 -0.53061 -2.82330 3.80540 0.00000 0.00000 -0.53061 -1.91542 -0.81890 0.00000 -2.84538 0.00000 -2.82330 -0.81890 1.23092 0.00000 0.00000 -0.96001 MAIN DIRECTIONS OF THE EFG -0.8944 0.6973 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6513 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49545 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.787161172 -1.032534359 -5.694304806 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.795255768 -53.705076816 21.355475024 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.695209110 26.946815715 42.847058360 36.995782976 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457132E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457132E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187593E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187593E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234905E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234905E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194048E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194048E-03 :DEN : DENSITY INTEGRAL = -30184.33372600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92819 -0.92819 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82705 -0.92819 -0.89886 v5,v5c,v5x -1.82705 -0.92819 -0.89886 :VZERY:v0,v0c,v0x -1.22115 -0.29028 -0.93087 v5,v5c,v5x -1.22115 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87912 -0.96764 -0.91148 v5,v5c,v5x -1.87912 -0.96764 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 197 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226949 -4.0224994 -4.0223231 -4.0221414 -2.1127380 :EIG00006: -2.1118202 -2.1117224 -2.1105477 -2.1006835 -2.1004458 :EIG00011: -2.0995978 -2.0993560 -2.0967466 -2.0961909 -2.0951467 :EIG00016: -2.0948441 -1.6364337 -1.6317948 -1.6277151 -1.6244382 :EIG00021: -0.7223492 -0.6818363 -0.6774935 -0.6646793 -0.6567477 :EIG00026: -0.6532486 -0.6304432 -0.6301450 -0.6256601 -0.6224132 :EIG00031: -0.6103628 -0.6081199 -0.4457382 -0.4410734 -0.4370897 :EIG00036: -0.4338519 -0.4214969 -0.4151065 -0.4123566 -0.4095375 :EIG00041: -0.4072897 -0.3814157 -0.3613419 -0.3587152 0.2400256 :EIG00046: 0.2598126 0.2707294 0.2765346 0.3163395 0.3192939 :EIG00051: 0.3226130 0.3490234 0.3503163 0.3521225 0.3617378 :EIG00056: 0.3690200 0.3768595 0.3775930 0.3837148 0.3847334 :EIG00061: 0.3889937 0.3955329 0.4068899 0.4268212 0.4323905 :EIG00066: 0.4505980 0.4593970 0.4721877 0.4788007 0.4810279 :EIG00071: 0.4988572 0.5094566 0.5147669 0.5162874 0.5196342 :EIG00076: 0.5271353 0.5412335 0.5505079 0.5529961 0.5584351 :EIG00081: 0.7172014 0.7287862 0.7310167 0.7436435 0.8045249 :EIG00086: 0.8048820 0.8209401 0.8295769 0.8369588 0.8404843 :EIG00091: 0.8506864 0.8518237 0.9000419 0.9052496 0.9070390 :EIG00096: 0.9136709 0.9151446 0.9201200 0.9217598 0.9251932 :EIG00101: 0.9291512 0.9310010 0.9320555 0.9330633 0.9341075 :EIG00106: 0.9373613 0.9386999 0.9387997 0.9393590 0.9405838 :EIG00111: 0.9432481 0.9444087 0.9454441 0.9481538 0.9486074 :EIG00116: 0.9499264 0.9513714 0.9526980 0.9546953 0.9553319 :EIG00121: 0.9560931 0.9590510 0.9596301 0.9621144 0.9710624 :EIG00126: 0.9937349 1.0073208 1.0137160 1.0159789 1.0207049 :EIG00131: 1.0486137 1.0758039 1.0829855 1.0982674 1.0992595 :EIG00136: 1.1002910 1.1064222 1.1133824 1.1190693 1.1341765 :EIG00141: 1.1368318 1.1606360 1.1943878 1.1991282 1.2131098 :EIG00146: 1.2256746 1.2283382 1.2355797 1.2440635 1.3783146 :EIG00151: 1.4538210 1.4624736 1.5237194 1.5531556 1.5910259 :EIG00156: 1.6539185 1.6833325 1.6872663 1.6935988 1.7096581 :EIG00161: 1.7201145 1.7325227 1.7492134 1.7607425 1.7721076 :EIG00166: 1.7729852 1.7886894 1.8136405 1.8147137 1.8312755 :EIG00171: 1.8375800 1.8764816 1.8909551 1.9086104 1.9132159 :EIG00176: 1.9480019 1.9626958 1.9673285 1.9979785 2.0056693 :EIG00181: 2.0506812 2.0674123 2.0757493 2.1087269 2.1123553 :EIG00186: 2.1399329 2.1451842 2.1517865 2.1595802 2.2357623 :EIG00191: 2.2456480 2.2484854 2.2676347 2.2740034 2.2902137 :EIG00196: 2.3013091 2.3063052 2.3248572 2.3275147 2.4013206 :EIG00201: 2.4089669 2.4188483 2.4373502 2.4658083 2.4814089 :EIG00206: 2.4942445 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532500 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4106 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5006 0.3745 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3485 0.1517 0.3662 2.3601 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11632 -1.22702 0.18968 -1.30601 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724491 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2946 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92193 9.28260 1.90325 3.01868 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641927 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8932 0.4086 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40571 -0.22475 -0.75723 3.16295 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4115 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47994 -0.60828 -1.50210 1.02215 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.932265 :SUM : SUM OF EIGENVALUES = -84.998640674 :XSUM : SUM OF EIGENVALUES = -118.379248634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010517973 Phidc= 30.4944600401 Eimp-TrlogGimp= -2.88116372523 Tr(Sigma*G)/2-Phidc= -19.3934082428 = 16.8338204596 sum_i Sigma_oo(i)*n(i)/2= 17.4424867981 *n/2= 17.5200773149 :EORB -5.70155736072 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076810987 Ry :2S 001: 2S -43.154704004 Ry :2PP001: 2P* -36.189385138 Ry :2P 001: 2P -35.667727497 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.353770591 0.347708566 -0.065210305 0.000000000 :1S 002: 1S -2844.592456821 Ry :2S 002: 2S -451.578079535 Ry :2PP002: 2P* -425.792185472 Ry :2P 002: 2P -395.426909924 Ry :3S 002: 3S -95.583463832 Ry :3PP002: 3P* -84.717478951 Ry :3P 002: 3P -78.799000308 Ry :3DD002: 3D* -59.777179845 Ry :3D 002: 3D -58.511025353 Ry :4S 002: 4S -18.288280920 Ry :4PP002: 4P* -14.291347128 Ry :4P 002: 4P -13.033437674 Ry :4DD002: 4D* -6.484682047 Ry :4D 002: 4D -6.266510868 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.378344097 31.218664227 -16.643984948 0.000000000 :1S 003: 1S -36.456914165 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.106407819 -15.803718890 -28.298082096 -25.282361099 :1S 004: 1S -36.455211754 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214330 0.000000 9866.113984 9983.328314 :RTO002: 2 491.755394 0.000000 537553.462688 538045.218082 :RTO003: 3 14.967725 0.000000 304.062632 319.030357 :RTO004: 4 14.962301 0.000000 304.064457 319.026758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2439005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229602 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419268 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92672 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3191414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418865 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366165 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001155 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000365 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000410 :DIS : CHARGE DISTANCE ( 0.0002480 for atom 1 spin 1) 0.0000964 :BIG check (qbig,qrms,qtot) 0.827D-04 0.892D-04 0.964D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50995 DISTAN 6.870E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.755E-04 % Step History 1 9.2899E-02 1.0368E+00 1.3560E-01 1.0000E+00 2 9.4838E-02 1.7171E+00 1.0844E-01 1.0000E+00 3 7.1625E-02 1.1774E+00 6.3353E-02 1.0000E+00 4 5.7315E-02 1.0521E+00 5.1587E-02 1.0000E+00 5 4.9814E-02 1.0643E+00 5.0166E-02 1.0000E+00 6 4.5039E-02 1.0527E+00 5.5107E-02 1.0000E+00 7 4.1568E-02 8.6626E-01 5.2739E-02 1.0000E+00 8 4.2821E-02 8.6626E-01 9.8613E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 80 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.985070E+00 0.000000E+00 6.133598E-01 6.642927E+00 1.052156E+01 0.000000E+00 2 2.471962E-02 0.000000E+00 6.600187E-01 1.327799E+00 1.457001E+00 0.000000E+00 3 1.857576E-03 4.328953E-03 5.172694E-01 2.167641E-02 2.620900E-02 0.000000E+00 4 1.857576E-03 -4.328953E-03 4.673662E-01 6.480334E-03 7.372354E-03 0.000000E+00 5 2.608890E-04 0.000000E+00 4.623468E-01 9.374788E-04 1.455883E-03 0.000000E+00 6 3.237216E-06 1.604200E-06 4.355510E-01 1.384505E-04 1.306221E-04 0.000000E+00 7 3.237216E-06 -1.604200E-06 4.194458E-01 1.137668E-05 2.060572E-05 5.771728E-06 8 3.797738E-07 0.000000E+00 4.384149E-01 3.020965E-05 2.060572E-05 -5.771728E-06 :INFO : / 0.157D+01 0.167D+01 :INFO : Ratio Explained 1.298E-06 Expected diagonalization 2.2207E-05 7.9899E-04 :INFO : Singular value 1.055E+01 Weight 1.000E+00 Projections 2.519E-03 2.159E-04 :INFO : Singular value 1.459E+00 Weight 1.000E+00 Projections -2.037E-03 -7.751E-04 :INFO : Singular value 2.624E-02 Weight 9.991E-01 Projections 7.494E-04 -2.087E-04 :INFO : Singular value 7.882E-03 Weight 9.898E-01 Projections -8.529E-04 4.200E-03 :INFO : Singular value 1.369E-03 Weight 7.460E-01 Projections 9.360E-04 -1.025E-04 :INFO : Singular value 1.336E-04 Weight 2.718E-02 Projections -2.119E-03 -3.263E-04 :INFO : Singular value 2.321E-05 Weight 8.434E-04 Projections -6.239E-04 5.133E-06 :INFO : Singular value 1.909E-05 Weight 5.705E-04 Projections 9.518E-04 2.363E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 142.72 1.021E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 72.13 1.986E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.10 :INFO : Bounds 0.544D-01 0.200D+00 0.504D+00 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 3.47 RED 0.358 PRED 0.099 NEXT 0.298 COND 1.32E+00 :INFOA : Angle MSEC to MSR1 Full 7.71 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.334E-04 |PRATT|= 1.075E-03 ANGLE= 15.6 DEGREES :DIRQ : |MSR1|= 1.358E-04 |PRATT|= 6.423E-04 ANGLE= 63.8 DEGREES :DIR : |MSR1|= 1.903E-04 |PRATT|= 1.252E-03 ANGLE= 42.2 DEGREES :MIX : MSR1 REGULARIZATION: 7.99E-04 GREED: 0.054 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3189833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323058 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418926 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366240 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77003375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.800 -0.685 -5.760 0.000 partial forces :FOR003: 3.ATOM 22.975 -22.486 4.711 0.000 partial forces :FOR004: 4.ATOM 21.750 11.143 14.549 11.713 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.760 0.000 -0.685 partial forces :FCA003: 3.ATOM 4.711 0.000 -22.486 partial forces :FCA004: 4.ATOM 11.143 14.549 11.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.759515111 0.000000000 -0.684825793 partial forces :FGL003: 3.ATOM 4.711490076 0.000000000 -22.486412589 partial forces :FGL004: 4.ATOM 11.143096825 14.548976264 11.713421877 partial forces ------- LaVO3.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24383E+00 :EFG001: EFG = 2.00075 *10**21 V / m**2 V20 TOT/SRF= -1.14068 -0.02556 V22 TOT/SRF= 0.46341 0.00617 V22M TOT/SRF= -1.25915 -0.04716 V21 TOT/SRF= -0.43026 -0.00652 V21M TOT/SRF= -0.55026 -0.00487 1.12198 -1.25915 -0.43026 2.00075 0.00000 0.00000 -1.25915 0.19517 -0.55026 0.00000 -0.23421 0.00000 -0.43026 -0.55026 -1.31715 0.00000 0.00000 -1.76654 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76588 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28845E+00 :EFG002: EFG = -11.41546 *10**21 V / m**2 V20 TOT/SRF= 2.61602 0.00735 V22 TOT/SRF= -3.41672 -0.01248 V22M TOT/SRF= 9.29715 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92708 9.29715 0.00000 -11.41546 0.00000 0.00000 9.29715 1.90636 0.00000 0.00000 8.39474 0.00000 0.00000 0.00000 3.02072 0.00000 0.00000 3.02072 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47077 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.95970 *10**21 V / m**2 V20 TOT/SRF= 3.42920 0.62755 V22 TOT/SRF= -0.70898 0.09526 V22M TOT/SRF= -0.30589 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68883 -0.30589 0.00000 -2.75200 0.00000 0.00000 -0.30589 -1.27087 0.00000 0.00000 -1.20770 0.00000 0.00000 0.00000 3.95970 0.00000 0.00000 3.95970 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39001 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80506 *10**21 V / m**2 V20 TOT/SRF= 1.06592 0.16530 V22 TOT/SRF= 1.29982 0.27916 V22M TOT/SRF= -0.53073 0.06378 V21 TOT/SRF= -2.82306 -0.53478 V21M TOT/SRF= -0.81902 0.01567 0.68441 -0.53073 -2.82306 3.80506 0.00000 0.00000 -0.53073 -1.91523 -0.81902 0.00000 -2.84538 0.00000 -2.82306 -0.81902 1.23082 0.00000 0.00000 -0.95968 MAIN DIRECTIONS OF THE EFG -0.8944 0.6973 -0.7954 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49558 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.771938668 -1.023236533 -5.680516085 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.782002143 -53.690384994 21.356552409 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.680445080 26.941322369 42.835553238 36.988088936 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457135E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457135E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187588E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187588E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234974E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234974E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194118E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5194118E-03 :DEN : DENSITY INTEGRAL = -30184.33148980 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29027 -0.29027 :VZERO:v0,v0c,v0x -1.82704 -0.92818 -0.89886 v5,v5c,v5x -1.82704 -0.92818 -0.89886 :VZERY:v0,v0c,v0x -1.22114 -0.29027 -0.93087 v5,v5c,v5x -1.22114 -0.29027 -0.93087 :VZERX:v0,v0c,v0x -1.87911 -0.96764 -0.91148 v5,v5c,v5x -1.87911 -0.96764 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226737 -4.0224782 -4.0223019 -4.0221202 -2.1127205 :EIG00006: -2.1118026 -2.1117049 -2.1105302 -2.1006628 -2.1004251 :EIG00011: -2.0995769 -2.0993353 -2.0967245 -2.0961689 -2.0951245 :EIG00016: -2.0948219 -1.6364473 -1.6318085 -1.6277288 -1.6244520 :EIG00021: -0.7223497 -0.6818361 -0.6774937 -0.6646802 -0.6567484 :EIG00026: -0.6532493 -0.6304423 -0.6301439 -0.6256597 -0.6224118 :EIG00031: -0.6103615 -0.6081175 -0.4457483 -0.4410842 -0.4371011 :EIG00036: -0.4338635 -0.4215092 -0.4151175 -0.4123675 -0.4095485 :EIG00041: -0.4072998 -0.3814245 -0.3613508 -0.3587242 0.2400291 :EIG00046: 0.2598169 0.2707303 0.2765385 0.3163461 0.3193012 :EIG00051: 0.3226205 0.3490248 0.3503167 0.3521238 0.3617392 :EIG00056: 0.3690206 0.3768601 0.3775947 0.3837169 0.3847352 :EIG00061: 0.3889949 0.3955336 0.4068901 0.4268219 0.4323934 :EIG00066: 0.4505982 0.4593966 0.4721875 0.4787999 0.4810280 :EIG00071: 0.4988566 0.5094563 0.5147669 0.5162893 0.5196367 :EIG00076: 0.5271363 0.5412342 0.5505092 0.5529976 0.5584370 :EIG00081: 0.7172127 0.7288000 0.7310301 0.7436582 0.8045377 :EIG00086: 0.8048948 0.8209516 0.8295914 0.8369737 0.8404991 :EIG00091: 0.8506964 0.8518367 0.9000512 0.9052654 0.9070485 :EIG00096: 0.9136631 0.9151389 0.9201047 0.9217463 0.9251787 :EIG00101: 0.9291411 0.9309918 0.9320500 0.9330485 0.9340917 :EIG00106: 0.9373459 0.9386865 0.9387857 0.9393443 0.9405683 :EIG00111: 0.9432382 0.9443940 0.9454290 0.9481386 0.9485927 :EIG00116: 0.9499109 0.9513570 0.9526820 0.9546801 0.9553165 :EIG00121: 0.9560777 0.9590368 0.9596148 0.9620989 0.9710498 :EIG00126: 0.9937249 1.0073323 1.0137087 1.0159704 1.0206988 :EIG00131: 1.0486049 1.0758074 1.0829824 1.0982694 1.0992608 :EIG00136: 1.1002920 1.1064195 1.1133794 1.1190639 1.1341809 :EIG00141: 1.1368318 1.1606318 1.1943781 1.1991182 1.2131026 :EIG00146: 1.2256674 1.2283311 1.2355725 1.2440542 1.3783115 :EIG00151: 1.4538172 1.4624689 1.5237151 1.5531521 1.5910221 :EIG00156: 1.6539211 1.6833307 1.6872625 1.6935946 1.7096577 :EIG00161: 1.7201145 1.7325183 1.7492090 1.7607429 1.7721098 :EIG00166: 1.7729839 1.7886892 1.8136373 1.8147111 1.8312747 :EIG00171: 1.8375782 1.8764792 1.8909526 1.9086078 1.9132157 :EIG00176: 1.9479986 1.9626948 1.9673271 1.9979758 2.0056670 :EIG00181: 2.0506804 2.0674112 2.0757457 2.1087263 2.1123561 :EIG00186: 2.1399270 2.1451840 2.1517852 2.1595781 2.2357579 :EIG00191: 2.2456432 2.2484823 2.2676321 2.2739996 2.2902102 :EIG00196: 2.3013063 2.3063021 2.3248543 2.3275107 2.4013184 :EIG00201: 2.4089651 2.4188460 2.4373490 2.4658035 2.4814076 :EIG00206: 2.4942422 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4106 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5005 0.3745 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3483 0.1517 0.3661 2.3601 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11614 -1.22676 0.18966 -1.30580 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1608 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2946 0.4584 0.3629 0.4338 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92200 9.28268 1.90335 3.01865 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4086 0.0114 0.6078 0.0026 0.5940 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40548 -0.22477 -0.75695 3.16243 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4115 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47980 -0.60830 -1.50183 1.02203 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931989 :SUM : SUM OF EIGENVALUES = -84.998334042 :XSUM : SUM OF EIGENVALUES = -118.378477590 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010517973 Phidc= 30.4944600401 Eimp-TrlogGimp= -2.88116372523 Tr(Sigma*G)/2-Phidc= -19.3934082428 = 16.8338204596 sum_i Sigma_oo(i)*n(i)/2= 17.4424867981 *n/2= 17.5200773149 :EORB -5.70155736072 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076787558 Ry :2S 001: 2S -43.154678478 Ry :2PP001: 2P* -36.189359798 Ry :2P 001: 2P -35.667702145 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.347201634 0.339181448 -0.074195149 0.000000000 :1S 002: 1S -2844.592481460 Ry :2S 002: 2S -451.578103174 Ry :2PP002: 2P* -425.792209293 Ry :2P 002: 2P -395.426933678 Ry :3S 002: 3S -95.583485839 Ry :3PP002: 3P* -84.717501044 Ry :3P 002: 3P -78.799022304 Ry :3DD002: 3D* -59.777202075 Ry :3D 002: 3D -58.511047552 Ry :4S 002: 4S -18.288300287 Ry :4PP002: 4P* -14.291366367 Ry :4P 002: 4P -13.033456742 Ry :4DD002: 4D* -6.484700727 Ry :4D 002: 4D -6.266529486 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.373967681 31.212904025 -16.645486229 0.000000000 :1S 003: 1S -36.456909888 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.100575845 -15.801319231 -28.293484477 -25.279524946 :1S 004: 1S -36.455203747 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214245 0.000000 9866.114005 9983.328249 :RTO002: 2 491.746777 0.000000 537553.463305 538045.210082 :RTO003: 3 14.967679 0.000000 304.062627 319.030306 :RTO004: 4 14.962538 0.000000 304.064451 319.026989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2439788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419189 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92618 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3189833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323058 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418926 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001018 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000219 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000473 :DIS : CHARGE DISTANCE ( 0.0001400 for atom 1 spin 1) 0.0000717 :BIG check (qbig,qrms,qtot) 0.467D-04 0.591D-04 0.717D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50991 DISTAN 3.995E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.132E-04 % Step History 1 9.4838E-02 1.7171E+00 1.0844E-01 1.0000E+00 2 7.1625E-02 1.1774E+00 6.3353E-02 1.0000E+00 3 5.7315E-02 1.0521E+00 5.1587E-02 1.0000E+00 4 4.9814E-02 1.0643E+00 5.0166E-02 1.0000E+00 5 4.5039E-02 1.0527E+00 5.5107E-02 1.0000E+00 6 4.1568E-02 8.6626E-01 5.2739E-02 1.0000E+00 7 4.2821E-02 3.5802E-01 9.8613E-02 1.0000E+00 8 5.4406E-02 3.5802E-01 2.9783E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 81 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.201169E+00 0.000000E+00 7.149796E-01 7.088315E+00 1.018894E+01 0.000000E+00 2 2.036563E-01 0.000000E+00 4.379584E-01 8.045671E-01 1.124793E+00 0.000000E+00 3 1.945294E-02 0.000000E+00 4.140077E-01 9.228247E-02 9.407309E-02 0.000000E+00 4 1.452685E-03 0.000000E+00 4.136637E-01 1.386239E-02 1.687095E-02 0.000000E+00 5 2.443216E-04 0.000000E+00 3.936743E-01 8.294392E-04 1.155120E-03 0.000000E+00 6 6.688807E-06 0.000000E+00 3.841673E-01 8.976932E-05 9.888470E-05 0.000000E+00 7 3.795656E-07 0.000000E+00 3.915632E-01 4.617397E-05 4.007038E-05 0.000000E+00 8 1.585480E-06 0.000000E+00 2.759698E-01 7.893146E-06 9.583144E-06 0.000000E+00 :INFO : / 0.185D+01 0.221D+01 :INFO : Ratio Explained 1.312E-06 Expected diagonalization 1.1772E-05 2.5000E-04 :INFO : Singular value 1.021E+01 Weight 1.000E+00 Projections -1.187E-04 1.475E-04 :INFO : Singular value 1.143E+00 Weight 1.000E+00 Projections 2.256E-03 3.848E-04 :INFO : Singular value 9.347E-02 Weight 1.000E+00 Projections -1.657E-03 5.542E-05 :INFO : Singular value 1.673E-02 Weight 9.998E-01 Projections 1.180E-03 -1.703E-03 :INFO : Singular value 1.169E-03 Weight 9.563E-01 Projections -1.220E-03 1.716E-03 :INFO : Singular value 1.038E-04 Weight 1.471E-01 Projections 6.970E-04 -2.664E-03 :INFO : Singular value 3.860E-05 Weight 2.329E-02 Projections -1.359E-03 2.128E-04 :INFO : Singular value 9.330E-06 Weight 1.391E-03 Projections -3.100E-04 -4.324E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 136.54 1.860E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 127.16 1.709E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.90 :INFO : Bounds 0.781D-01 0.200D+00 0.316D+00 0.781D-01 :DIRM : MEMORY 8/8 RESCALE 3.13 RED 0.602 PRED 0.298 NEXT 0.474 COND 1.28E+00 :INFOA : Angle MSEC to MSR1 Full 3.40 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.875E-04 |PRATT|= 5.638E-04 ANGLE= 15.8 DEGREES :DIRQ : |MSR1|= 1.780E-04 |PRATT|= 4.145E-04 ANGLE= 67.0 DEGREES :DIR : |MSR1|= 2.585E-04 |PRATT|= 6.997E-04 ANGLE= 43.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.078 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3187223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227968 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419025 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366385 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77023829 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.795 -0.684 -5.755 0.000 partial forces :FOR003: 3.ATOM 22.966 -22.477 4.711 0.000 partial forces :FOR004: 4.ATOM 21.741 11.140 14.542 11.709 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.755 0.000 -0.684 partial forces :FCA003: 3.ATOM 4.711 0.000 -22.477 partial forces :FCA004: 4.ATOM 11.140 14.542 11.709 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.754711234 0.000000000 -0.684055085 partial forces :FGL003: 3.ATOM 4.711066180 0.000000000 -22.477480969 partial forces :FGL004: 4.ATOM 11.140003138 14.542068761 11.708563990 partial forces ------- LaVO3.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24384E+00 :EFG001: EFG = 2.00166 *10**21 V / m**2 V20 TOT/SRF= -1.14115 -0.02557 V22 TOT/SRF= 0.46357 0.00617 V22M TOT/SRF= -1.25977 -0.04717 V21 TOT/SRF= -0.43042 -0.00652 V21M TOT/SRF= -0.55042 -0.00487 1.12241 -1.25977 -0.43042 2.00166 0.00000 0.00000 -1.25977 0.19528 -0.55042 0.00000 -0.23443 0.00000 -0.43042 -0.55042 -1.31769 0.00000 0.00000 -1.76724 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7789 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76577 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28843E+00 :EFG002: EFG = -11.41551 *10**21 V / m**2 V20 TOT/SRF= 2.61604 0.00735 V22 TOT/SRF= -3.41680 -0.01248 V22M TOT/SRF= 9.29716 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92718 9.29716 0.00000 -11.41551 0.00000 0.00000 9.29716 1.90643 0.00000 0.00000 8.39477 0.00000 0.00000 0.00000 3.02074 0.00000 0.00000 3.02074 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47076 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.95934 *10**21 V / m**2 V20 TOT/SRF= 3.42889 0.62753 V22 TOT/SRF= -0.70906 0.09525 V22M TOT/SRF= -0.30592 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68873 -0.30592 0.00000 -2.75191 0.00000 0.00000 -0.30592 -1.27061 0.00000 0.00000 -1.20743 0.00000 0.00000 0.00000 3.95934 0.00000 0.00000 3.95934 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39008 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80470 *10**21 V / m**2 V20 TOT/SRF= 1.06586 0.16530 V22 TOT/SRF= 1.29968 0.27914 V22M TOT/SRF= -0.53078 0.06378 V21 TOT/SRF= -2.82278 -0.53476 V21M TOT/SRF= -0.81908 0.01567 0.68431 -0.53078 -2.82278 3.80470 0.00000 0.00000 -0.53078 -1.91505 -0.81908 0.00000 -2.84528 0.00000 -2.82278 -0.81908 1.23074 0.00000 0.00000 -0.95942 MAIN DIRECTIONS OF THE EFG -0.8944 0.6973 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49567 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.736668635 -1.000466364 -5.648755091 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.773865194 -53.680852165 21.358502061 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.671854796 26.936266180 42.828999660 36.984804123 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457144E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457144E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187489E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187489E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234820E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234820E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193987E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193987E-03 :DEN : DENSITY INTEGRAL = -30184.32902527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29026 -0.29026 :VZERO:v0,v0c,v0x -1.82704 -0.92818 -0.89886 v5,v5c,v5x -1.82704 -0.92818 -0.89886 :VZERY:v0,v0c,v0x -1.22113 -0.29026 -0.93087 v5,v5c,v5x -1.22113 -0.29026 -0.93087 :VZERX:v0,v0c,v0x -1.87910 -0.96763 -0.91148 v5,v5c,v5x -1.87910 -0.96763 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226486 -4.0224531 -4.0222768 -4.0220951 -2.1127005 :EIG00006: -2.1117826 -2.1116849 -2.1105102 -2.1006383 -2.1004006 :EIG00011: -2.0995522 -2.0993108 -2.0966981 -2.0961426 -2.0950980 :EIG00016: -2.0947954 -1.6364655 -1.6318268 -1.6277472 -1.6244705 :EIG00021: -0.7223501 -0.6818365 -0.6774948 -0.6646819 -0.6567509 :EIG00026: -0.6532514 -0.6304406 -0.6301422 -0.6256605 -0.6224096 :EIG00031: -0.6103613 -0.6081137 -0.4457620 -0.4410990 -0.4371166 :EIG00036: -0.4338792 -0.4215256 -0.4151325 -0.4123823 -0.4095635 :EIG00041: -0.4073139 -0.3814365 -0.3613627 -0.3587362 0.2400325 :EIG00046: 0.2598219 0.2707315 0.2765410 0.3163525 0.3193101 :EIG00051: 0.3226295 0.3490268 0.3503168 0.3521255 0.3617407 :EIG00056: 0.3690206 0.3768597 0.3775957 0.3837189 0.3847367 :EIG00061: 0.3889964 0.3955341 0.4068902 0.4268208 0.4323947 :EIG00066: 0.4505975 0.4593954 0.4721865 0.4787972 0.4810279 :EIG00071: 0.4988550 0.5094557 0.5147661 0.5162923 0.5196404 :EIG00076: 0.5271384 0.5412353 0.5505107 0.5529990 0.5584394 :EIG00081: 0.7172252 0.7288158 0.7310456 0.7436753 0.8045523 :EIG00086: 0.8049097 0.8209642 0.8296086 0.8369912 0.8405164 :EIG00091: 0.8507074 0.8518518 0.9000617 0.9052841 0.9070589 :EIG00096: 0.9136526 0.9151311 0.9200851 0.9217289 0.9251602 :EIG00101: 0.9291278 0.9309796 0.9320424 0.9330295 0.9340718 :EIG00106: 0.9373264 0.9386694 0.9387678 0.9393255 0.9405486 :EIG00111: 0.9432253 0.9443753 0.9454098 0.9481192 0.9485741 :EIG00116: 0.9498911 0.9513386 0.9526616 0.9546608 0.9552968 :EIG00121: 0.9560581 0.9590186 0.9595953 0.9620793 0.9710336 :EIG00126: 0.9937116 1.0073452 1.0136984 1.0159588 1.0206901 :EIG00131: 1.0485929 1.0758104 1.0829774 1.0982709 1.0992616 :EIG00136: 1.1002924 1.1064152 1.1133745 1.1190564 1.1341850 :EIG00141: 1.1368308 1.1606255 1.1943649 1.1991045 1.2130930 :EIG00146: 1.2256576 1.2283214 1.2355627 1.2440414 1.3783068 :EIG00151: 1.4538114 1.4624619 1.5237090 1.5531467 1.5910163 :EIG00156: 1.6539230 1.6833274 1.6872573 1.6935882 1.7096559 :EIG00161: 1.7201135 1.7325119 1.7492028 1.7607425 1.7721117 :EIG00166: 1.7729813 1.7886876 1.8136322 1.8147069 1.8312724 :EIG00171: 1.8375748 1.8764750 1.8909483 1.9086034 1.9132143 :EIG00176: 1.9479932 1.9626924 1.9673241 1.9979713 2.0056629 :EIG00181: 2.0506784 2.0674086 2.0757400 2.1087241 2.1123559 :EIG00186: 2.1399187 2.1451826 2.1517823 2.1595743 2.2357512 :EIG00191: 2.2456361 2.2484771 2.2676277 2.2739934 2.2902049 :EIG00196: 2.3013017 2.3062970 2.3248496 2.3275046 2.4013145 :EIG00201: 2.4089618 2.4188422 2.4373463 2.4657966 2.4814050 :EIG00206: 2.4942386 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532301 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4105 0.0330 1.9981 1.9986 1.9984 0.5215 0.4248 0.5005 0.3744 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3483 0.1517 0.3661 2.3600 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11590 -1.22646 0.18969 -1.30559 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724477 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3787 0.1608 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2946 0.4584 0.3629 0.4338 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92205 9.28272 1.90347 3.01858 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6363 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: 0.0155 0.3936 3.8932 0.4086 0.0114 0.6078 0.0026 0.5940 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40520 -0.22480 -0.75657 3.16177 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636641 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7252 0.0049 -1.2849 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4115 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47960 -0.60834 -1.50147 1.02187 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931671 :SUM : SUM OF EIGENVALUES = -84.998072045 :XSUM : SUM OF EIGENVALUES = -118.377708273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010517973 Phidc= 30.4944600401 Eimp-TrlogGimp= -2.88116372523 Tr(Sigma*G)/2-Phidc= -19.3934082428 = 16.8338204596 sum_i Sigma_oo(i)*n(i)/2= 17.4424867981 *n/2= 17.5200773149 :EORB -5.70155736072 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076763391 Ry :2S 001: 2S -43.154648601 Ry :2PP001: 2P* -36.189330487 Ry :2P 001: 2P -35.667672795 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.336927321 0.320485102 -0.103967875 0.000000000 :1S 002: 1S -2844.592507361 Ry :2S 002: 2S -451.578127451 Ry :2PP002: 2P* -425.792233738 Ry :2P 002: 2P -395.426958045 Ry :3S 002: 3S -95.583509025 Ry :3PP002: 3P* -84.717524283 Ry :3P 002: 3P -78.799045493 Ry :3DD002: 3D* -59.777225370 Ry :3D 002: 3D -58.511070829 Ry :4S 002: 4S -18.288323135 Ry :4PP002: 4P* -14.291389208 Ry :4P 002: 4P -13.033479582 Ry :4DD002: 4D* -6.484723411 Ry :4D 002: 4D -6.266552154 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.368541528 31.205580006 -16.647687716 0.000000000 :1S 003: 1S -36.456908077 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.093567842 -15.797452164 -28.288141026 -25.276528646 :1S 004: 1S -36.455191749 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213884 0.000000 9866.114076 9983.327960 :RTO002: 2 491.762150 0.000000 537553.463649 538045.225799 :RTO003: 3 14.967717 0.000000 304.062622 319.030339 :RTO004: 4 14.962338 0.000000 304.064441 319.026779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2441009 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229460 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419203 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92590 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3187223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227968 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419025 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000374 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000162 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000207 :DIS : CHARGE DISTANCE ( 0.0001040 for atom 2 spin 1) 0.0000398 :BIG check (qbig,qrms,qtot) 0.347D-04 0.365D-04 0.398D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50985 DISTAN 1.691E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 9.014E-05 % Step History 1 7.1625E-02 1.1774E+00 6.3353E-02 1.0000E+00 2 5.7315E-02 1.0521E+00 5.1587E-02 1.0000E+00 3 4.9814E-02 1.0643E+00 5.0166E-02 1.0000E+00 4 4.5039E-02 1.0527E+00 5.5107E-02 1.0000E+00 5 4.1568E-02 8.6626E-01 5.2739E-02 1.0000E+00 6 4.2821E-02 3.5802E-01 9.8613E-02 1.0000E+00 7 5.4406E-02 6.0168E-01 2.9783E-01 1.0000E+00 8 7.8076E-02 6.0168E-01 4.7420E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 82 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.669615E+00 0.000000E+00 3.983195E-01 7.440304E+00 1.010810E+01 0.000000E+00 2 3.992346E-01 0.000000E+00 3.887840E-01 5.036586E-01 9.041546E-01 0.000000E+00 3 4.689256E-03 0.000000E+00 3.893746E-01 5.167308E-02 5.682335E-02 0.000000E+00 4 1.142633E-04 0.000000E+00 3.765323E-01 3.638234E-03 3.625187E-03 0.000000E+00 5 -8.431592E-05 0.000000E+00 3.693963E-01 6.189536E-04 7.693185E-04 0.000000E+00 6 3.888723E-05 0.000000E+00 3.671300E-01 9.154950E-05 1.177305E-04 0.000000E+00 7 6.161938E-07 3.303657E-07 3.752879E-01 1.073994E-05 1.194433E-05 0.000000E+00 8 6.161938E-07 -3.303657E-07 4.087847E-01 5.281303E-06 5.487787E-06 0.000000E+00 :INFO : / 0.214D+01 0.279D+01 :INFO : Ratio Explained 1.742E-06 Expected diagonalization 7.0724E-06 1.8955E-03 :INFO : Singular value 1.011E+01 Weight 1.000E+00 Projections 3.076E-04 1.633E-05 :INFO : Singular value 9.041E-01 Weight 1.000E+00 Projections 1.130E-04 -2.361E-07 :INFO : Singular value 5.725E-02 Weight 9.989E-01 Projections 3.921E-04 5.544E-04 :INFO : Singular value 3.608E-03 Weight 7.837E-01 Projections -1.025E-04 9.668E-04 :INFO : Singular value 7.727E-04 Weight 1.425E-01 Projections -2.268E-04 8.396E-05 :INFO : Singular value 1.175E-04 Weight 3.825E-03 Projections -5.421E-04 -1.007E-04 :INFO : Singular value 1.194E-05 Weight 3.966E-05 Projections -5.437E-04 -2.136E-06 :INFO : Singular value 5.465E-06 Weight 8.312E-06 Projections 5.891E-04 -5.872E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 115.72 3.165E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 126.69 1.307E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.90 :INFO : Bounds 0.121D+00 0.200D+00 0.172D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 3.09 RED 0.584 PRED 0.474 NEXT 0.871 COND 1.26E+00 :INFOA : Angle MSEC to MSR1 Full 30.79 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.014E-05 |PRATT|= 2.357E-04 ANGLE= 112.8 DEGREES :DIRQ : |MSR1|= 3.283E-05 |PRATT|= 3.299E-04 ANGLE= 49.3 DEGREES :DIR : |MSR1|= 3.851E-05 |PRATT|= 4.055E-04 ANGLE= 70.5 DEGREES :MIX : MSR1 REGULARIZATION: 1.90E-03 GREED: 0.121 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3187396 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323353 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227970 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419026 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77046744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.793 -0.680 -5.753 0.000 partial forces :FOR003: 3.ATOM 22.964 -22.475 4.711 0.000 partial forces :FOR004: 4.ATOM 21.739 11.139 14.541 11.708 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.753 0.000 -0.680 partial forces :FCA003: 3.ATOM 4.711 0.000 -22.475 partial forces :FCA004: 4.ATOM 11.139 14.541 11.708 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.752722966 0.000000000 -0.679981262 partial forces :FGL003: 3.ATOM 4.710814345 0.000000000 -22.475272159 partial forces :FGL004: 4.ATOM 11.138814016 14.540858634 11.708275477 partial forces ------- LaVO3.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24384E+00 :EFG001: EFG = 2.00154 *10**21 V / m**2 V20 TOT/SRF= -1.14109 -0.02557 V22 TOT/SRF= 0.46354 0.00617 V22M TOT/SRF= -1.25969 -0.04717 V21 TOT/SRF= -0.43040 -0.00652 V21M TOT/SRF= -0.55040 -0.00487 1.12235 -1.25969 -0.43040 2.00154 0.00000 0.00000 -1.25969 0.19526 -0.55040 0.00000 -0.23439 0.00000 -0.43040 -0.55040 -1.31761 0.00000 0.00000 -1.76714 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7789 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76579 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28843E+00 :EFG002: EFG = -11.41552 *10**21 V / m**2 V20 TOT/SRF= 2.61605 0.00735 V22 TOT/SRF= -3.41685 -0.01248 V22M TOT/SRF= 9.29715 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92723 9.29715 0.00000 -11.41552 0.00000 0.00000 9.29715 1.90648 0.00000 0.00000 8.39476 0.00000 0.00000 0.00000 3.02075 0.00000 0.00000 3.02075 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47076 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.95950 *10**21 V / m**2 V20 TOT/SRF= 3.42903 0.62754 V22 TOT/SRF= -0.70904 0.09525 V22M TOT/SRF= -0.30592 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68879 -0.30592 0.00000 -2.75197 0.00000 0.00000 -0.30592 -1.27071 0.00000 0.00000 -1.20753 0.00000 0.00000 0.00000 3.95950 0.00000 0.00000 3.95950 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.39006 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80486 *10**21 V / m**2 V20 TOT/SRF= 1.06590 0.16530 V22 TOT/SRF= 1.29974 0.27915 V22M TOT/SRF= -0.53078 0.06378 V21 TOT/SRF= -2.82290 -0.53476 V21M TOT/SRF= -0.81908 0.01567 0.68435 -0.53078 -2.82290 3.80486 0.00000 0.00000 -0.53078 -1.91514 -0.81908 0.00000 -2.84535 0.00000 -2.82290 -0.81908 1.23079 0.00000 0.00000 -0.95951 MAIN DIRECTIONS OF THE EFG -0.8944 0.6973 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49564 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.735130612 -0.993536472 -5.648416452 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.778447799 -53.686287096 21.357237833 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.678091735 26.938802581 42.833802786 36.987963420 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457146E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457146E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187475E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187475E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234733E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234733E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193900E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193900E-03 :DEN : DENSITY INTEGRAL = -30184.32913553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29026 -0.29026 :VZERO:v0,v0c,v0x -1.82704 -0.92818 -0.89886 v5,v5c,v5x -1.82704 -0.92818 -0.89886 :VZERY:v0,v0c,v0x -1.22113 -0.29026 -0.93087 v5,v5c,v5x -1.22113 -0.29026 -0.93087 :VZERX:v0,v0c,v0x -1.87911 -0.96763 -0.91148 v5,v5c,v5x -1.87911 -0.96763 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226548 -4.0224593 -4.0222830 -4.0221013 -2.1127062 :EIG00006: -2.1117882 -2.1116905 -2.1105158 -2.1006444 -2.1004066 :EIG00011: -2.0995583 -2.0993168 -2.0967042 -2.0961487 -2.0951042 :EIG00016: -2.0948015 -1.6364639 -1.6318251 -1.6277456 -1.6244688 :EIG00021: -0.7223488 -0.6818358 -0.6774941 -0.6646810 -0.6567506 :EIG00026: -0.6532509 -0.6304395 -0.6301411 -0.6256602 -0.6224085 :EIG00031: -0.6103610 -0.6081125 -0.4457604 -0.4410976 -0.4371151 :EIG00036: -0.4338777 -0.4215240 -0.4151310 -0.4123808 -0.4095621 :EIG00041: -0.4073126 -0.3814351 -0.3613613 -0.3587348 0.2400322 :EIG00046: 0.2598218 0.2707322 0.2765398 0.3163509 0.3193092 :EIG00051: 0.3226286 0.3490275 0.3503174 0.3521263 0.3617413 :EIG00056: 0.3690208 0.3768597 0.3775958 0.3837190 0.3847371 :EIG00061: 0.3889969 0.3955346 0.4068911 0.4268204 0.4323939 :EIG00066: 0.4505978 0.4593961 0.4721874 0.4787976 0.4810290 :EIG00071: 0.4988558 0.5094566 0.5147669 0.5162934 0.5196413 :EIG00076: 0.5271397 0.5412365 0.5505116 0.5529997 0.5584402 :EIG00081: 0.7172216 0.7288117 0.7310416 0.7436710 0.8045484 :EIG00086: 0.8049059 0.8209604 0.8296046 0.8369868 0.8405121 :EIG00091: 0.8507039 0.8518481 0.9000586 0.9052796 0.9070557 :EIG00096: 0.9136533 0.9151311 0.9200868 0.9217302 0.9251618 :EIG00101: 0.9291286 0.9309801 0.9320422 0.9330312 0.9340735 :EIG00106: 0.9373281 0.9386707 0.9387691 0.9393270 0.9405504 :EIG00111: 0.9432258 0.9443768 0.9454114 0.9481208 0.9485756 :EIG00116: 0.9498929 0.9513401 0.9526633 0.9546625 0.9552984 :EIG00121: 0.9560598 0.9590201 0.9595970 0.9620810 0.9710352 :EIG00126: 0.9937129 1.0073417 1.0136994 1.0159601 1.0206911 :EIG00131: 1.0485943 1.0758087 1.0829778 1.0982700 1.0992610 :EIG00136: 1.1002918 1.1064155 1.1133746 1.1190573 1.1341833 :EIG00141: 1.1368303 1.1606257 1.1943663 1.1991060 1.2130944 :EIG00146: 1.2256590 1.2283226 1.2355640 1.2440429 1.3783075 :EIG00151: 1.4538122 1.4624627 1.5237099 1.5531474 1.5910170 :EIG00156: 1.6539221 1.6833276 1.6872583 1.6935891 1.7096558 :EIG00161: 1.7201134 1.7325127 1.7492036 1.7607424 1.7721116 :EIG00166: 1.7729815 1.7886874 1.8136327 1.8147074 1.8312722 :EIG00171: 1.8375750 1.8764752 1.8909486 1.9086036 1.9132140 :EIG00176: 1.9479936 1.9626923 1.9673242 1.9979718 2.0056632 :EIG00181: 2.0506783 2.0674084 2.0757405 2.1087238 2.1123553 :EIG00186: 2.1399195 2.1451821 2.1517821 2.1595743 2.2357518 :EIG00191: 2.2456367 2.2484773 2.2676279 2.2739939 2.2902054 :EIG00196: 2.3013022 2.3062973 2.3248501 2.3275054 2.4013147 :EIG00201: 2.4089620 2.4188425 2.4373465 2.4657975 2.4814052 :EIG00206: 2.4942391 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4105 0.0330 1.9981 1.9986 1.9984 0.5215 0.4248 0.5005 0.3745 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3483 0.1517 0.3661 2.3600 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11591 -1.22651 0.18973 -1.30564 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1608 1.7513 1.7469 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2946 0.4584 0.3629 0.4338 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92199 9.28264 1.90349 3.01849 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4086 0.0114 0.6078 0.0026 0.5940 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40525 -0.22479 -0.75664 3.16190 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636631 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7252 0.0049 -1.2849 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4115 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47963 -0.60833 -1.50153 1.02190 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931752 :SUM : SUM OF EIGENVALUES = -84.998139679 :XSUM : SUM OF EIGENVALUES = -118.377852666 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010517973 Phidc= 30.4944600401 Eimp-TrlogGimp= -2.88116372523 Tr(Sigma*G)/2-Phidc= -19.3934082428 = 16.8338204596 sum_i Sigma_oo(i)*n(i)/2= 17.4424867981 *n/2= 17.5200773149 :EORB -5.70155736072 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076770907 Ry :2S 001: 2S -43.154656053 Ry :2PP001: 2P* -36.189337955 Ry :2P 001: 2P -35.667680262 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.332519696 0.315047281 -0.106369917 0.000000000 :1S 002: 1S -2844.592503994 Ry :2S 002: 2S -451.578124058 Ry :2PP002: 2P* -425.792230317 Ry :2P 002: 2P -395.426954631 Ry :3S 002: 3S -95.583505991 Ry :3PP002: 3P* -84.717521231 Ry :3P 002: 3P -78.799042463 Ry :3DD002: 3D* -59.777222278 Ry :3D 002: 3D -58.511067744 Ry :4S 002: 4S -18.288320907 Ry :4PP002: 4P* -14.291387016 Ry :4P 002: 4P -13.033477442 Ry :4DD002: 4D* -6.484721346 Ry :4D 002: 4D -6.266550103 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.369829424 31.207442406 -16.646932809 0.000000000 :1S 003: 1S -36.456908740 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.095691218 -15.798229927 -28.289841151 -25.277591965 :1S 004: 1S -36.455189587 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214067 0.000000 9866.114080 9983.328147 :RTO002: 2 491.759459 0.000000 537553.463523 538045.222982 :RTO003: 3 14.967725 0.000000 304.062623 319.030348 :RTO004: 4 14.962279 0.000000 304.064439 319.026718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2441110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7230350 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419204 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92630 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3187396 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323353 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227970 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419026 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000465 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0001546 for atom 2 spin 1) 0.0000563 :BIG check (qbig,qrms,qtot) 0.515D-04 0.533D-04 0.563D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50986 DISTAN 3.105E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.136E-04 % Step History 1 5.7315E-02 1.0521E+00 5.1587E-02 1.0000E+00 2 4.9814E-02 1.0643E+00 5.0166E-02 1.0000E+00 3 4.5039E-02 1.0527E+00 5.5107E-02 1.0000E+00 4 4.1568E-02 8.6626E-01 5.2739E-02 1.0000E+00 5 4.2821E-02 3.5802E-01 9.8613E-02 1.0000E+00 6 5.4406E-02 6.0168E-01 2.9783E-01 1.0000E+00 7 7.8076E-02 5.8407E-01 4.7420E-01 1.0000E+00 8 1.2077E-01 5.8407E-01 8.7078E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 83 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.347189E+00 0.000000E+00 4.059751E-01 6.486756E+00 8.847925E+00 0.000000E+00 2 4.470026E-01 0.000000E+00 4.048703E-01 1.028263E+00 1.227819E+00 0.000000E+00 3 3.066504E-02 0.000000E+00 3.923338E-01 4.739267E-01 7.351023E-01 0.000000E+00 4 -2.972416E-03 0.000000E+00 3.830385E-01 8.694287E-03 9.235390E-03 0.000000E+00 5 8.364933E-04 0.000000E+00 3.832426E-01 2.084422E-03 2.359397E-03 0.000000E+00 6 5.869732E-05 0.000000E+00 4.343691E-01 2.872111E-06 3.080031E-06 0.000000E+00 7 2.952085E-07 0.000000E+00 3.413138E-01 3.326324E-05 4.586840E-05 0.000000E+00 8 2.776172E-06 0.000000E+00 7.763878E-02 2.392109E-04 2.914971E-04 0.000000E+00 :INFO : / 0.217D+01 0.276D+01 :INFO : Ratio Explained 8.702E-07 Expected diagonalization 6.4090E-06 2.5000E-04 :INFO : Singular value 8.867E+00 Weight 1.000E+00 Projections -8.419E-04 8.022E-05 :INFO : Singular value 1.228E+00 Weight 1.000E+00 Projections -1.602E-03 2.259E-04 :INFO : Singular value 7.343E-01 Weight 1.000E+00 Projections 9.848E-04 3.867E-04 :INFO : Singular value 9.268E-03 Weight 9.993E-01 Projections 3.034E-03 1.869E-03 :INFO : Singular value 2.351E-03 Weight 9.888E-01 Projections -1.134E-03 -2.103E-03 :INFO : Singular value 2.949E-04 Weight 5.819E-01 Projections 1.625E-03 -3.807E-03 :INFO : Singular value 4.554E-05 Weight 3.212E-02 Projections -1.510E-03 -4.996E-04 :INFO : Singular value 3.063E-06 Weight 1.501E-04 Projections 1.790E-03 -2.196E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 137.61 7.478E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 139.74 1.854E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.96 :INFO : Bounds 0.114D+00 0.200D+00 0.318D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 3.04 RED 1.475 PRED 0.871 NEXT 0.471 COND 1.11E+00 :INFOA : Angle MSEC to MSR1 Full 17.98 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.482E-05 |PRATT|= 4.251E-04 ANGLE= 148.0 DEGREES :DIRQ : |MSR1|= 8.788E-05 |PRATT|= 4.158E-04 ANGLE= 51.0 DEGREES :DIR : |MSR1|= 1.036E-04 |PRATT|= 5.946E-04 ANGLE= 87.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.114 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3187813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419011 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366241 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77040639 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.795 -0.678 -5.755 0.000 partial forces :FOR003: 3.ATOM 22.967 -22.479 4.710 0.000 partial forces :FOR004: 4.ATOM 21.743 11.141 14.544 11.710 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.755 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.710 0.000 -22.479 partial forces :FCA004: 4.ATOM 11.141 14.544 11.710 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.754786369 0.000000000 -0.678489191 partial forces :FGL003: 3.ATOM 4.710305024 0.000000000 -22.478844690 partial forces :FGL004: 4.ATOM 11.140572654 14.543961635 11.710371455 partial forces ------- LaVO3.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24383E+00 :EFG001: EFG = 2.00121 *10**21 V / m**2 V20 TOT/SRF= -1.14093 -0.02557 V22 TOT/SRF= 0.46348 0.00618 V22M TOT/SRF= -1.25945 -0.04717 V21 TOT/SRF= -0.43034 -0.00653 V21M TOT/SRF= -0.55035 -0.00487 1.12220 -1.25945 -0.43034 2.00121 0.00000 0.00000 -1.25945 0.19523 -0.55035 0.00000 -0.23430 0.00000 -0.43034 -0.55035 -1.31743 0.00000 0.00000 -1.76690 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76584 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28844E+00 :EFG002: EFG = -11.41551 *10**21 V / m**2 V20 TOT/SRF= 2.61610 0.00735 V22 TOT/SRF= -3.41691 -0.01248 V22M TOT/SRF= 9.29708 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92732 9.29708 0.00000 -11.41551 0.00000 0.00000 9.29708 1.90650 0.00000 0.00000 8.39469 0.00000 0.00000 0.00000 3.02081 0.00000 0.00000 3.02081 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.95973 *10**21 V / m**2 V20 TOT/SRF= 3.42923 0.62755 V22 TOT/SRF= -0.70869 0.09525 V22M TOT/SRF= -0.30570 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68856 -0.30570 0.00000 -2.75168 0.00000 0.00000 -0.30570 -1.27117 0.00000 0.00000 -1.20805 0.00000 0.00000 0.00000 3.95973 0.00000 0.00000 3.95973 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38983 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80500 *10**21 V / m**2 V20 TOT/SRF= 1.06596 0.16530 V22 TOT/SRF= 1.29984 0.27915 V22M TOT/SRF= -0.53056 0.06378 V21 TOT/SRF= -2.82297 -0.53477 V21M TOT/SRF= -0.81889 0.01567 0.68441 -0.53056 -2.82297 3.80500 0.00000 0.00000 -0.53056 -1.91527 -0.81889 0.00000 -2.84514 0.00000 -2.82297 -0.81889 1.23086 0.00000 0.00000 -0.95987 MAIN DIRECTIONS OF THE EFG -0.8944 0.6972 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6513 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49547 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.748070571 -1.043052076 -5.652641653 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.790437378 -53.698610709 21.358695191 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.686447156 26.939855823 42.840332304 36.993793443 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457141E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457141E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187467E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187467E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234664E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234664E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193909E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193909E-03 :DEN : DENSITY INTEGRAL = -30184.33350631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29027 -0.29027 :VZERO:v0,v0c,v0x -1.82704 -0.92818 -0.89886 v5,v5c,v5x -1.82704 -0.92818 -0.89886 :VZERY:v0,v0c,v0x -1.22114 -0.29027 -0.93087 v5,v5c,v5x -1.22114 -0.29027 -0.93087 :VZERX:v0,v0c,v0x -1.87910 -0.96763 -0.91148 v5,v5c,v5x -1.87910 -0.96763 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226586 -4.0224631 -4.0222868 -4.0221051 -2.1127093 :EIG00006: -2.1117914 -2.1116935 -2.1105189 -2.1006482 -2.1004106 :EIG00011: -2.0995623 -2.0993207 -2.0967088 -2.0961532 -2.0951088 :EIG00016: -2.0948061 -1.6364479 -1.6318090 -1.6277293 -1.6244525 :EIG00021: -0.7223560 -0.6818400 -0.6774973 -0.6646845 -0.6567502 :EIG00026: -0.6532519 -0.6304485 -0.6301499 -0.6256617 -0.6224178 :EIG00031: -0.6103637 -0.6081247 -0.4457510 -0.4410861 -0.4371026 :EIG00036: -0.4338650 -0.4215110 -0.4151187 -0.4123696 -0.4095496 :EIG00041: -0.4073014 -0.3814272 -0.3613532 -0.3587267 0.2400261 :EIG00046: 0.2598127 0.2707255 0.2765392 0.3163471 0.3192990 :EIG00051: 0.3226183 0.3490200 0.3503124 0.3521175 0.3617348 :EIG00056: 0.3690184 0.3768585 0.3775921 0.3837139 0.3847311 :EIG00061: 0.3889904 0.3955299 0.4068854 0.4268223 0.4323933 :EIG00066: 0.4505958 0.4593932 0.4721835 0.4787983 0.4810230 :EIG00071: 0.4988534 0.5094522 0.5147635 0.5162830 0.5196301 :EIG00076: 0.5271295 0.5412284 0.5505039 0.5529930 0.5584323 :EIG00081: 0.7172192 0.7288089 0.7310381 0.7436674 0.8045466 :EIG00086: 0.8049025 0.8209594 0.8296003 0.8369837 0.8405089 :EIG00091: 0.8507035 0.8518444 0.9000583 0.9052751 0.9070568 :EIG00096: 0.9136637 0.9151416 0.9201064 0.9217483 0.9251801 :EIG00101: 0.9291440 0.9309952 0.9320541 0.9330506 0.9340939 :EIG00106: 0.9373481 0.9386886 0.9387881 0.9393466 0.9405701 :EIG00111: 0.9432419 0.9443967 0.9454315 0.9481408 0.9485950 :EIG00116: 0.9499128 0.9513588 0.9526843 0.9546820 0.9553188 :EIG00121: 0.9560797 0.9590390 0.9596163 0.9621008 0.9710496 :EIG00126: 0.9937246 1.0073402 1.0137069 1.0159681 1.0206962 :EIG00131: 1.0486021 1.0758111 1.0829809 1.0982710 1.0992618 :EIG00136: 1.1002930 1.1064183 1.1133791 1.1190616 1.1341847 :EIG00141: 1.1368323 1.1606317 1.1943755 1.1991155 1.2130990 :EIG00146: 1.2256634 1.2283277 1.2355692 1.2440514 1.3783081 :EIG00151: 1.4538140 1.4624654 1.5237119 1.5531490 1.5910189 :EIG00156: 1.6539208 1.6833286 1.6872584 1.6935915 1.7096561 :EIG00161: 1.7201129 1.7325151 1.7492063 1.7607408 1.7721075 :EIG00166: 1.7729819 1.7886877 1.8136344 1.8147081 1.8312724 :EIG00171: 1.8375763 1.8764775 1.8909510 1.9086067 1.9132142 :EIG00176: 1.9479959 1.9626928 1.9673245 1.9979722 2.0056638 :EIG00181: 2.0506787 2.0674099 2.0757434 2.1087255 2.1123558 :EIG00186: 2.1399243 2.1451837 2.1517843 2.1595766 2.2357556 :EIG00191: 2.2456411 2.2484800 2.2676304 2.2739972 2.2902076 :EIG00196: 2.3013035 2.3062999 2.3248511 2.3275075 2.4013162 :EIG00201: 2.4089626 2.4188438 2.4373467 2.4658003 2.4814045 :EIG00206: 2.4942395 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530542 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4087 0.0330 1.9981 1.9986 1.9984 0.5211 0.4246 0.5000 0.3744 0.5886 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3480 0.1517 0.3665 2.3582 0.6604 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11483 -1.22475 0.18915 -1.30398 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4553 0.2946 0.4584 0.3629 0.4338 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92227 9.28265 1.90322 3.01904 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6363 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: 0.0155 0.3935 3.8931 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40447 -0.22462 -0.75626 3.16073 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8931 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47942 -0.60817 -1.50104 1.02162 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.922948 :SUM : SUM OF EIGENVALUES = -85.006034209 :XSUM : SUM OF EIGENVALUES = -118.368557004 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005787974 Phidc= 30.5091535789 Eimp-TrlogGimp= -2.93304004984 Tr(Sigma*G)/2-Phidc= -19.4085747815 = 16.833709345 sum_i Sigma_oo(i)*n(i)/2= 17.4422735957 *n/2= 17.5284035395 :EORB -5.70601624124 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076774333 Ry :2S 001: 2S -43.154659122 Ry :2PP001: 2P* -36.189341039 Ry :2P 001: 2P -35.667683345 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.371197052 0.356034257 -0.105008854 0.000000000 :1S 002: 1S -2844.592471982 Ry :2S 002: 2S -451.578093359 Ry :2PP002: 2P* -425.792199448 Ry :2P 002: 2P -395.426923834 Ry :3S 002: 3S -95.583476844 Ry :3PP002: 3P* -84.717492000 Ry :3P 002: 3P -78.799013333 Ry :3DD002: 3D* -59.777192925 Ry :3D 002: 3D -58.511038423 Ry :4S 002: 4S -18.288294733 Ry :4PP002: 4P* -14.291361023 Ry :4P 002: 4P -13.033451675 Ry :4DD002: 4D* -6.484696186 Ry :4D 002: 4D -6.266525034 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.373072994 31.211241137 -16.646702969 0.000000000 :1S 003: 1S -36.456906167 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.098571767 -15.798763019 -28.292217406 -25.279282477 :1S 004: 1S -36.455216646 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213873 0.000000 9866.114082 9983.327956 :RTO002: 2 491.746854 0.000000 537553.462759 538045.209613 :RTO003: 3 14.967640 0.000000 304.062626 319.030265 :RTO004: 4 14.962501 0.000000 304.064460 319.026961 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2430606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5305421 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418613 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91715 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3187813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419011 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366241 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000794 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000601 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000204 :DIS : CHARGE DISTANCE ( 0.0016887 for atom 1 spin 1) 0.0003738 :BIG check (qbig,qrms,qtot) 0.563D-03 0.535D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50988 DISTAN 2.866E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.101E-03 % Step History 1 4.9814E-02 1.0643E+00 5.0166E-02 1.0000E+00 2 4.5039E-02 1.0527E+00 5.5107E-02 1.0000E+00 3 4.1568E-02 8.6626E-01 5.2739E-02 1.0000E+00 4 4.2821E-02 3.5802E-01 9.8613E-02 1.0000E+00 5 5.4406E-02 6.0168E-01 2.9783E-01 1.0000E+00 6 7.8076E-02 5.8407E-01 4.7420E-01 1.0000E+00 7 1.2077E-01 1.4754E+00 8.7078E-01 1.0000E+00 8 1.1388E-01 1.4754E+00 4.7146E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 84 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.081273E-01 0.000000E+00 1.204561E-01 7.953678E+00 8.440623E+00 0.000000E+00 2 9.271755E-03 0.000000E+00 1.222997E-01 4.258430E-02 7.346230E-02 0.000000E+00 3 1.442809E-03 0.000000E+00 1.250852E-01 3.124691E-03 4.096801E-03 0.000000E+00 4 1.006459E-04 0.000000E+00 1.075146E-01 4.902641E-04 5.259058E-04 0.000000E+00 5 -5.814404E-05 0.000000E+00 4.025461E-02 7.977269E-05 1.340201E-04 0.000000E+00 6 7.826749E-06 0.000000E+00 2.129325E-02 3.171472E-05 4.074919E-05 0.000000E+00 7 2.092755E-07 0.000000E+00 -1.142134E-02 1.157522E-06 1.816899E-06 0.000000E+00 8 1.007125E-06 0.000000E+00 -6.588636E-03 1.038936E-05 8.635268E-06 0.000000E+00 :INFO : / 0.807D+01 0.157D+02 :INFO : Ratio Explained 2.236E-06 Expected diagonalization 5.3143E-06 1.3006E-03 :INFO : Singular value 8.450E+00 Weight 1.000E+00 Projections 1.561E-04 -1.977E-03 :INFO : Singular value 7.342E-02 Weight 9.997E-01 Projections 6.008E-05 1.341E-03 :INFO : Singular value 4.117E-03 Weight 9.093E-01 Projections 4.923E-04 -1.154E-03 :INFO : Singular value 5.628E-04 Weight 1.577E-01 Projections 2.884E-04 -3.047E-04 :INFO : Singular value 1.329E-04 Weight 1.034E-02 Projections 1.666E-03 -3.814E-04 :INFO : Singular value 3.962E-05 Weight 9.272E-04 Projections 1.812E-03 3.693E-06 :INFO : Singular value 8.365E-06 Weight 4.136E-05 Projections 8.993E-04 4.177E-07 :INFO : Singular value 1.807E-06 Weight 1.931E-06 Projections 2.318E-04 -1.644E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 32.61 1.636E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 4.33 7.681E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.87 :INFO : Bounds 0.835D-01 0.200D+00 0.227D+01 0.835D-01 :DIRM : MEMORY 8/8 RESCALE 3.02 RED 9.460 PRED 0.471 NEXT 0.066 COND 1.06E+00 :INFOA : Angle MSEC to MSR1 Full 12.60 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.530E-04 |PRATT|= 3.902E-03 ANGLE= 9.4 DEGREES :DIRQ : |MSR1|= 1.844E-04 |PRATT|= 4.029E-03 ANGLE= 44.4 DEGREES :DIR : |MSR1|= 2.396E-04 |PRATT|= 5.608E-03 ANGLE= 33.6 DEGREES :MIX : MSR1 REGULARIZATION: 1.30E-03 GREED: 0.084 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3189876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228259 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418947 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78248723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.798 -0.687 -5.758 0.000 partial forces :FOR003: 3.ATOM 22.976 -22.487 4.712 0.000 partial forces :FOR004: 4.ATOM 21.749 11.141 14.548 11.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.758 0.000 -0.687 partial forces :FCA003: 3.ATOM 4.712 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.141 14.548 11.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.757650507 0.000000000 -0.687017819 partial forces :FGL003: 3.ATOM 4.711992222 0.000000000 -22.487369572 partial forces :FGL004: 4.ATOM 11.141092804 14.548114898 11.714510966 partial forces ------- LaVO3.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24382E+00 :EFG001: EFG = 2.00142 *10**21 V / m**2 V20 TOT/SRF= -1.14103 -0.02557 V22 TOT/SRF= 0.46352 0.00618 V22M TOT/SRF= -1.25960 -0.04717 V21 TOT/SRF= -0.43037 -0.00653 V21M TOT/SRF= -0.55037 -0.00487 1.12230 -1.25960 -0.43037 2.00142 0.00000 0.00000 -1.25960 0.19525 -0.55037 0.00000 -0.23437 0.00000 -0.43037 -0.55037 -1.31755 0.00000 0.00000 -1.76705 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76580 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28845E+00 :EFG002: EFG = -11.41549 *10**21 V / m**2 V20 TOT/SRF= 2.61608 0.00735 V22 TOT/SRF= -3.41693 -0.01248 V22M TOT/SRF= 9.29707 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92732 9.29707 0.00000 -11.41549 0.00000 0.00000 9.29707 1.90653 0.00000 0.00000 8.39470 0.00000 0.00000 0.00000 3.02078 0.00000 0.00000 3.02078 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47076 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96041 *10**21 V / m**2 V20 TOT/SRF= 3.42982 0.62758 V22 TOT/SRF= -0.70878 0.09525 V22M TOT/SRF= -0.30576 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68898 -0.30576 0.00000 -2.75212 0.00000 0.00000 -0.30576 -1.27143 0.00000 0.00000 -1.20829 0.00000 0.00000 0.00000 3.96041 0.00000 0.00000 3.96041 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38982 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80572 *10**21 V / m**2 V20 TOT/SRF= 1.06610 0.16531 V22 TOT/SRF= 1.30008 0.27916 V22M TOT/SRF= -0.53061 0.06378 V21 TOT/SRF= -2.82353 -0.53480 V21M TOT/SRF= -0.81891 0.01567 0.68457 -0.53061 -2.82353 3.80572 0.00000 0.00000 -0.53061 -1.91560 -0.81891 0.00000 -2.84555 0.00000 -2.82353 -0.81891 1.23103 0.00000 0.00000 -0.96017 MAIN DIRECTIONS OF THE EFG -0.8944 0.6973 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6513 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49541 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.736430838 -1.016239008 -5.645697215 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.794395465 -53.705433241 21.352250175 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.695963040 26.946025830 42.847722493 36.996866768 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457148E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457148E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187507E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187507E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234565E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234565E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193795E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193795E-03 :DEN : DENSITY INTEGRAL = -30184.33314314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92819 -0.92819 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82705 -0.92819 -0.89886 v5,v5c,v5x -1.82705 -0.92819 -0.89886 :VZERY:v0,v0c,v0x -1.22115 -0.29028 -0.93087 v5,v5c,v5x -1.22115 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87912 -0.96764 -0.91148 v5,v5c,v5x -1.87912 -0.96764 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226973 -4.0225018 -4.0223254 -4.0221438 -2.1127463 :EIG00006: -2.1118284 -2.1117306 -2.1105561 -2.1006846 -2.1004470 :EIG00011: -2.0995986 -2.0993572 -2.0967447 -2.0961892 -2.0951447 :EIG00016: -2.0948421 -1.6364360 -1.6317971 -1.6277174 -1.6244405 :EIG00021: -0.7223488 -0.6818361 -0.6774935 -0.6646794 -0.6567481 :EIG00026: -0.6532489 -0.6304423 -0.6301441 -0.6256602 -0.6224121 :EIG00031: -0.6103627 -0.6081186 -0.4457401 -0.4410756 -0.4370919 :EIG00036: -0.4338542 -0.4214992 -0.4151085 -0.4123586 -0.4095394 :EIG00041: -0.4072917 -0.3814173 -0.3613433 -0.3587166 0.2400248 :EIG00046: 0.2598121 0.2707296 0.2765329 0.3163381 0.3192939 :EIG00051: 0.3226129 0.3490239 0.3503163 0.3521224 0.3617379 :EIG00056: 0.3690196 0.3768586 0.3775924 0.3837145 0.3847330 :EIG00061: 0.3889933 0.3955329 0.4068903 0.4268200 0.4323893 :EIG00066: 0.4505977 0.4593971 0.4721878 0.4788005 0.4810283 :EIG00071: 0.4988573 0.5094570 0.5147673 0.5162886 0.5196353 :EIG00076: 0.5271364 0.5412345 0.5505087 0.5529966 0.5584362 :EIG00081: 0.7171966 0.7287850 0.7310146 0.7436422 0.8045236 :EIG00086: 0.8048791 0.8209358 0.8295764 0.8369576 0.8404832 :EIG00091: 0.8506818 0.8518215 0.9000397 0.9052485 0.9070373 :EIG00096: 0.9136688 0.9151426 0.9201175 0.9217572 0.9251907 :EIG00101: 0.9291487 0.9309986 0.9320531 0.9330609 0.9341048 :EIG00106: 0.9373588 0.9386973 0.9387971 0.9393564 0.9405814 :EIG00111: 0.9432456 0.9444061 0.9454416 0.9481512 0.9486048 :EIG00116: 0.9499239 0.9513687 0.9526955 0.9546928 0.9553294 :EIG00121: 0.9560905 0.9590486 0.9596277 0.9621120 0.9710603 :EIG00126: 0.9937329 1.0073185 1.0137140 1.0159768 1.0207031 :EIG00131: 1.0486117 1.0758014 1.0829838 1.0982660 1.0992583 :EIG00136: 1.1002898 1.1064209 1.1133806 1.1190679 1.1341749 :EIG00141: 1.1368301 1.1606344 1.1943856 1.1991260 1.2131085 :EIG00146: 1.2256729 1.2283363 1.2355782 1.2440616 1.3783133 :EIG00151: 1.4538196 1.4624717 1.5237182 1.5531541 1.5910242 :EIG00156: 1.6539164 1.6833309 1.6872651 1.6935974 1.7096565 :EIG00161: 1.7201128 1.7325209 1.7492118 1.7607416 1.7721069 :EIG00166: 1.7729838 1.7886875 1.8136385 1.8147119 1.8312727 :EIG00171: 1.8375784 1.8764797 1.8909536 1.9086091 1.9132135 :EIG00176: 1.9479996 1.9626934 1.9673263 1.9979764 2.0056668 :EIG00181: 2.0506795 2.0674101 2.0757471 2.1087247 2.1123533 :EIG00186: 2.1399307 2.1451819 2.1517841 2.1595779 2.2357600 :EIG00191: 2.2456455 2.2484831 2.2676328 2.2740010 2.2902119 :EIG00196: 2.3013071 2.3063032 2.3248552 2.3275129 2.4013185 :EIG00201: 2.4089650 2.4188466 2.4373485 2.4658065 2.4814070 :EIG00206: 2.4942429 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4089 0.0330 1.9981 1.9986 1.9984 0.5211 0.4246 0.5001 0.3744 0.5887 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3482 0.1517 0.3666 2.3584 0.6604 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11473 -1.22474 0.18931 -1.30404 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4583 0.3629 0.4338 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92217 9.28267 1.90335 3.01882 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8931 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40482 -0.22459 -0.75675 3.16157 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636618 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47960 -0.60813 -1.50140 1.02180 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.923436 :SUM : SUM OF EIGENVALUES = -85.006432466 :XSUM : SUM OF EIGENVALUES = -118.369437223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005787974 Phidc= 30.5091535789 Eimp-TrlogGimp= -2.93304004984 Tr(Sigma*G)/2-Phidc= -19.4085747815 = 16.833709345 sum_i Sigma_oo(i)*n(i)/2= 17.4422735957 *n/2= 17.5284035395 :EORB -5.70601624124 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076817153 Ry :2S 001: 2S -43.154706980 Ry :2PP001: 2P* -36.189388460 Ry :2P 001: 2P -35.667730794 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.352069835 0.334155949 -0.110873669 0.000000000 :1S 002: 1S -2844.592458743 Ry :2S 002: 2S -451.578081084 Ry :2PP002: 2P* -425.792186964 Ry :2P 002: 2P -395.426911419 Ry :3S 002: 3S -95.583465594 Ry :3PP002: 3P* -84.717480699 Ry :3P 002: 3P -78.799002070 Ry :3DD002: 3D* -59.777181574 Ry :3D 002: 3D -58.511027088 Ry :4S 002: 4S -18.288283525 Ry :4PP002: 4P* -14.291349759 Ry :4P 002: 4P -13.033440356 Ry :4DD002: 4D* -6.484684733 Ry :4D 002: 4D -6.266513563 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.379124221 31.219842328 -16.643433410 0.000000000 :1S 003: 1S -36.456912064 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.107896560 -15.803572973 -28.299516667 -25.283267140 :1S 004: 1S -36.455205858 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214215 0.000000 9866.114031 9983.328246 :RTO002: 2 491.759202 0.000000 537553.462685 538045.221888 :RTO003: 3 14.967717 0.000000 304.062628 319.030346 :RTO004: 4 14.962561 0.000000 304.064453 319.027014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2430681 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5307211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228568 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418680 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91780 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3189876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228259 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418947 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014692 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000539 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000285 :DIS : CHARGE DISTANCE ( 0.0014692 for atom 1 spin 1) 0.0003248 :BIG check (qbig,qrms,qtot) 0.490D-03 0.465D-03 0.325D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50992 DISTAN 2.506E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 9.641E-04 % Step History 1 4.5039E-02 1.0527E+00 5.5107E-02 1.0000E+00 2 4.1568E-02 8.6626E-01 5.2739E-02 1.0000E+00 3 4.2821E-02 3.5802E-01 9.8613E-02 1.0000E+00 4 5.4406E-02 6.0168E-01 2.9783E-01 1.0000E+00 5 7.8076E-02 5.8407E-01 4.7420E-01 1.0000E+00 6 1.2077E-01 1.4754E+00 8.7078E-01 1.0000E+00 7 1.1388E-01 9.4595E+00 4.7146E-01 1.0000E+00 8 8.3516E-02 9.4595E+00 6.6183E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 85 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.847794E-01 0.000000E+00 1.087457E-01 7.931037E+00 8.392500E+00 0.000000E+00 2 1.107293E-02 0.000000E+00 1.120454E-01 4.619102E-02 7.885486E-02 0.000000E+00 3 -8.282517E-04 1.415940E-03 9.222996E-02 2.003808E-02 2.002696E-02 0.000000E+00 4 -8.282517E-04 -1.415940E-03 1.253192E-02 2.365506E-03 2.560781E-03 0.000000E+00 5 1.673578E-04 0.000000E+00 -1.169486E-02 2.556665E-04 2.055889E-04 4.397805E-05 6 9.567324E-06 0.000000E+00 -5.278848E-02 8.746657E-05 2.055889E-04 -4.397805E-05 7 5.662535E-06 0.000000E+00 -4.539930E-02 8.595839E-06 9.980826E-07 0.000000E+00 8 1.824382E-07 0.000000E+00 2.787083E-01 1.684027E-05 2.415438E-05 0.000000E+00 :INFO : / 0.629D+01 0.164D+02 :INFO : Ratio Explained 3.818E-06 Expected diagonalization 2.5638E-06 2.5000E-04 :INFO : Singular value 8.431E+00 Weight 1.000E+00 Projections 3.430E-03 -1.724E-03 :INFO : Singular value 7.878E-02 Weight 1.000E+00 Projections 9.446E-03 1.028E-03 :INFO : Singular value 2.021E-02 Weight 9.998E-01 Projections -1.109E-02 -4.459E-04 :INFO : Singular value 2.605E-03 Weight 9.909E-01 Projections 1.095E-02 -5.450E-03 :INFO : Singular value 2.783E-04 Weight 5.535E-01 Projections -7.687E-04 -1.795E-02 :INFO : Singular value 1.723E-04 Weight 3.220E-01 Projections -1.564E-03 -7.181E-03 :INFO : Singular value 2.528E-05 Weight 1.012E-02 Projections -7.540E-03 -2.499E-05 :INFO : Singular value 8.532E-07 Weight 1.165E-05 Projections -2.038E-03 5.326E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 173.99 3.532E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 4.10 2.030E+00 :INFOA : Angle MSEC to MSR1 Cauchy -0.99 :INFO : Bounds 0.746D-01 0.200D+00 0.256D+01 0.746D-01 :DIRM : MEMORY 8/8 RESCALE 2.99 RED 0.875 PRED 0.066 NEXT 0.059 COND 1.05E+00 :INFOA : Angle MSEC to MSR1 Full 4.36 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.294E-03 |PRATT|= 3.379E-03 ANGLE= 6.6 DEGREES :DIRQ : |MSR1|= 1.235E-03 |PRATT|= 3.529E-03 ANGLE= 42.2 DEGREES :DIR : |MSR1|= 1.789E-03 |PRATT|= 4.886E-03 ANGLE= 30.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.075 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3208231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319379 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228516 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418407 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78212454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.797 -0.682 -5.757 0.000 partial forces :FOR003: 3.ATOM 22.973 -22.486 4.709 0.000 partial forces :FOR004: 4.ATOM 21.749 11.142 14.548 11.714 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.757 0.000 -0.682 partial forces :FCA003: 3.ATOM 4.709 0.000 -22.486 partial forces :FCA004: 4.ATOM 11.142 14.548 11.714 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756570884 0.000000000 -0.682083059 partial forces :FGL003: 3.ATOM 4.708816765 0.000000000 -22.485590913 partial forces :FGL004: 4.ATOM 11.142452857 14.548205826 11.713599628 partial forces ------- LaVO3.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99973 *10**21 V / m**2 V20 TOT/SRF= -1.14020 -0.02556 V22 TOT/SRF= 0.46320 0.00617 V22M TOT/SRF= -1.25844 -0.04715 V21 TOT/SRF= -0.43004 -0.00652 V21M TOT/SRF= -0.55005 -0.00487 1.12150 -1.25844 -0.43004 1.99973 0.00000 0.00000 -1.25844 0.19509 -0.55005 0.00000 -0.23399 0.00000 -0.43004 -0.55005 -1.31659 0.00000 0.00000 -1.76575 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76598 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28854E+00 :EFG002: EFG = -11.41530 *10**21 V / m**2 V20 TOT/SRF= 2.61598 0.00735 V22 TOT/SRF= -3.41696 -0.01248 V22M TOT/SRF= 9.29692 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92729 9.29692 0.00000 -11.41530 0.00000 0.00000 9.29692 1.90662 0.00000 0.00000 8.39463 0.00000 0.00000 0.00000 3.02067 0.00000 0.00000 3.02067 MAIN DIRECTIONS OF THE EFG 1.0000 0.6979 0.0000 -0.6979 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47077 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96524 *10**21 V / m**2 V20 TOT/SRF= 3.43400 0.62778 V22 TOT/SRF= -0.70828 0.09527 V22M TOT/SRF= -0.30553 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69090 -0.30553 0.00000 -2.75399 0.00000 0.00000 -0.30553 -1.27434 0.00000 0.00000 -1.21126 0.00000 0.00000 0.00000 3.96524 0.00000 0.00000 3.96524 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38906 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81051 *10**21 V / m**2 V20 TOT/SRF= 1.06712 0.16535 V22 TOT/SRF= 1.30187 0.27925 V22M TOT/SRF= -0.53029 0.06379 V21 TOT/SRF= -2.82719 -0.53497 V21M TOT/SRF= -0.81849 0.01568 0.68577 -0.53029 -2.82719 3.81051 0.00000 0.00000 -0.53029 -1.91797 -0.81849 0.00000 -2.84745 0.00000 -2.82719 -0.81849 1.23220 0.00000 0.00000 -0.96307 MAIN DIRECTIONS OF THE EFG -0.8946 0.6973 -0.7953 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49452 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.733240941 -1.003583075 -5.644720781 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.848307300 -53.773722011 21.326356430 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.769947824 26.983371749 42.904922545 37.028794475 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457133E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457133E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187876E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187876E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234077E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234077E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193289E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193289E-03 :DEN : DENSITY INTEGRAL = -30184.33720803 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92825 -0.92825 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82713 -0.92825 -0.89888 v5,v5c,v5x -1.82713 -0.92825 -0.89888 :VZERY:v0,v0c,v0x -1.22126 -0.29036 -0.93090 v5,v5c,v5x -1.22126 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87921 -0.96771 -0.91150 v5,v5c,v5x -1.87921 -0.96771 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 208 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229389 -4.0227435 -4.0225671 -4.0223855 -2.1129671 :EIG00006: -2.1120495 -2.1119519 -2.1107777 -2.1009143 -2.1006765 :EIG00011: -2.0998287 -2.0995874 -2.0969774 -2.0964221 -2.0953780 :EIG00016: -2.0950755 -1.6363356 -1.6316965 -1.6276161 -1.6243390 :EIG00021: -0.7223191 -0.6818174 -0.6774729 -0.6646526 -0.6567286 :EIG00026: -0.6532275 -0.6304222 -0.6301259 -0.6256475 -0.6223956 :EIG00031: -0.6103556 -0.6081062 -0.4456562 -0.4409890 -0.4370025 :EIG00036: -0.4337638 -0.4214035 -0.4150223 -0.4122711 -0.4094534 :EIG00041: -0.4072110 -0.3813422 -0.3612685 -0.3586406 0.2400098 :EIG00046: 0.2597929 0.2707433 0.2765018 0.3162816 0.3192426 :EIG00051: 0.3225605 0.3490343 0.3503335 0.3521361 0.3617457 :EIG00056: 0.3690262 0.3768624 0.3775919 0.3837120 0.3847365 :EIG00061: 0.3890003 0.3955452 0.4069117 0.4268185 0.4323725 :EIG00066: 0.4506107 0.4594198 0.4722112 0.4788218 0.4810521 :EIG00071: 0.4988816 0.5094812 0.5147880 0.5163017 0.5196444 :EIG00076: 0.5271575 0.5412565 0.5505243 0.5530082 0.5584462 :EIG00081: 0.7170616 0.7286362 0.7308678 0.7434835 0.8043825 :EIG00086: 0.8047335 0.8207976 0.8294224 0.8367934 0.8403212 :EIG00091: 0.8505548 0.8516770 0.8999265 0.9050772 0.9069201 :EIG00096: 0.9137206 0.9151682 0.9202180 0.9218412 0.9252860 :EIG00101: 0.9292009 0.9310430 0.9320707 0.9331556 0.9342050 :EIG00106: 0.9374564 0.9387796 0.9388831 0.9394483 0.9406822 :EIG00111: 0.9432952 0.9444956 0.9455358 0.9482468 0.9486960 :EIG00116: 0.9500238 0.9514600 0.9527979 0.9547902 0.9554271 :EIG00121: 0.9561882 0.9591384 0.9597279 0.9622123 0.9711497 :EIG00126: 0.9938060 1.0071860 1.0137751 1.0160459 1.0207579 :EIG00131: 1.0486886 1.0757501 1.0830116 1.0982340 1.0992395 :EIG00136: 1.1002768 1.1064442 1.1134021 1.1191168 1.1341209 :EIG00141: 1.1368224 1.1606651 1.1944679 1.1992109 1.2131764 :EIG00146: 1.2257408 1.2283999 1.2356441 1.2441424 1.3783503 :EIG00151: 1.4538621 1.4625207 1.5237642 1.5531930 1.5910650 :EIG00156: 1.6538935 1.6833524 1.6873100 1.6936431 1.7096652 :EIG00161: 1.7201170 1.7325664 1.7492560 1.7607478 1.7720993 :EIG00166: 1.7730011 1.7886931 1.8136721 1.8147419 1.8312811 :EIG00171: 1.8375980 1.8765038 1.8909790 1.9086343 1.9132157 :EIG00176: 1.9480329 1.9627051 1.9673451 1.9980101 2.0056942 :EIG00181: 2.0506906 2.0674206 2.0757817 2.1087299 2.1123447 :EIG00186: 2.1399842 2.1451801 2.1517934 2.1595964 2.2358005 :EIG00191: 2.2456872 2.2485138 2.2676591 2.2740376 2.2902475 :EIG00196: 2.3013381 2.3063350 2.3248893 2.3275558 2.4013427 :EIG00201: 2.4089874 2.4188728 2.4373656 2.4658550 2.4814277 :EIG00206: 2.4942701 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4099 0.0330 1.9981 1.9986 1.9984 0.5213 0.4248 0.5003 0.3746 0.5889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3478 0.1517 0.3668 2.3594 0.6603 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11513 -1.22557 0.18971 -1.30484 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724302 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4583 0.3628 0.4338 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92171 9.28252 1.90336 3.01835 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3933 3.8931 0.4084 0.0114 0.6076 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40719 -0.22442 -0.75985 3.16704 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636568 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8930 0.4116 0.0114 0.6100 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48098 -0.60788 -1.50405 1.02307 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.926481 :SUM : SUM OF EIGENVALUES = -85.009012223 :XSUM : SUM OF EIGENVALUES = -118.375558682 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005787974 Phidc= 30.5091535789 Eimp-TrlogGimp= -2.93304004984 Tr(Sigma*G)/2-Phidc= -19.4085747815 = 16.833709345 sum_i Sigma_oo(i)*n(i)/2= 17.4422735957 *n/2= 17.5284035395 :EORB -5.70601624124 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077082577 Ry :2S 001: 2S -43.155005433 Ry :2PP001: 2P* -36.189683948 Ry :2P 001: 2P -35.668026470 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.346835313 0.327063578 -0.115430286 0.000000000 :1S 002: 1S -2844.592332820 Ry :2S 002: 2S -451.577962040 Ry :2PP002: 2P* -425.792066728 Ry :2P 002: 2P -395.426791619 Ry :3S 002: 3S -95.583353726 Ry :3PP002: 3P* -84.717368472 Ry :3P 002: 3P -78.798890159 Ry :3DD002: 3D* -59.777068919 Ry :3D 002: 3D -58.510914548 Ry :4S 002: 4S -18.288175017 Ry :4PP002: 4P* -14.291241161 Ry :4P 002: 4P -13.033331711 Ry :4DD002: 4D* -6.484576114 Ry :4D 002: 4D -6.266404949 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.424466446 31.281713485 -16.623694668 0.000000000 :1S 003: 1S -36.456936235 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.171535711 -15.834731012 -28.349221815 -25.311623201 :1S 004: 1S -36.455210100 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846923 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215904 0.000000 9866.113686 9983.329590 :RTO002: 2 491.750614 0.000000 537553.461289 538045.211903 :RTO003: 3 14.967658 0.000000 304.062654 319.030312 :RTO004: 4 14.962397 0.000000 304.064463 319.026859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2426516 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5318134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418526 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92094 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3208231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319379 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228516 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418407 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001324 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000974 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000115 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0001324 for atom 1 spin 1) 0.0000612 :BIG check (qbig,qrms,qtot) 0.441D-04 0.541D-04 0.612D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51035 DISTAN 2.980E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.233E-04 % Step History 1 4.1568E-02 8.6626E-01 5.2739E-02 1.0000E+00 2 4.2821E-02 3.5802E-01 9.8613E-02 1.0000E+00 3 5.4406E-02 6.0168E-01 2.9783E-01 1.0000E+00 4 7.8076E-02 5.8407E-01 4.7420E-01 1.0000E+00 5 1.2077E-01 1.4754E+00 8.7078E-01 1.0000E+00 6 1.1388E-01 9.4595E+00 4.7146E-01 1.0000E+00 7 8.3516E-02 8.7520E-01 6.6183E-02 1.0000E+00 8 7.4611E-02 8.7520E-01 5.8506E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 86 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -5.265989E+00 0.000000E+00 -1.017961E-01 7.222240E+00 1.287492E+00 1.402049E+00 2 1.741830E-01 0.000000E+00 -1.610711E-01 5.978196E-01 1.287492E+00 -1.402049E+00 3 1.011923E-02 0.000000E+00 -8.483119E-01 1.297121E-01 2.836936E-01 0.000000E+00 4 -3.374788E-03 0.000000E+00 -1.300059E+00 4.405111E-02 4.712831E-02 0.000000E+00 5 6.958007E-04 0.000000E+00 -1.937457E+00 5.621633E-03 9.443505E-03 0.000000E+00 6 -5.466021E-07 0.000000E+00 -1.425680E+00 9.201123E-06 3.231725E-04 0.000000E+00 7 5.260574E-05 2.314265E-06 3.397256E-01 1.656151E-04 1.550157E-04 0.000000E+00 8 5.260574E-05 -2.314265E-06 3.503894E-01 3.804014E-04 1.170498E-05 0.000000E+00 :INFO : / 0.699D+00 0.137D+01 :INFO : Ratio Explained 1.446E-06 Expected diagonalization 3.0912E+00 2.5000E-04 :INFO : Singular value 7.379E+00 Weight 1.000E+00 Projections 4.218E-03 -2.177E-04 :INFO : Singular value 5.432E-01 Weight 1.000E+00 Projections -3.393E-03 -2.459E-04 :INFO : Singular value 2.700E-01 Weight 1.000E+00 Projections -3.084E-04 3.298E-04 :INFO : Singular value 4.659E-02 Weight 1.000E+00 Projections 1.093E-03 7.590E-04 :INFO : Singular value 9.208E-03 Weight 9.993E-01 Projections -3.311E-03 3.619E-03 :INFO : Singular value 4.057E-04 Weight 7.248E-01 Projections 2.804E-03 -6.318E-03 :INFO : Singular value 1.226E-04 Weight 1.938E-01 Projections 1.895E-03 -8.848E-04 :INFO : Singular value 1.162E-05 Weight 2.156E-03 Projections -1.257E-03 -2.691E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 46.03 9.928E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 48.19 6.368E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.869D-01 0.200D+00 0.241D+00 0.869D-01 :DIRM : MEMORY 8/8 RESCALE 3.01 RED 0.124 PRED 0.059 NEXT 0.623 COND 9.21E-01 :INFOA : Angle MSEC to MSR1 Full 173.88 :INFOA : Angle SubSpace to MSR1 0.44 5.833E-04 19 Limited by Atoms F by Step T :DIRP : |MSR1|= 1.087E-03 |PRATT|= 4.047E-04 ANGLE= 10.2 DEGREES :DIRQ : |MSR1|= 1.039E-03 |PRATT|= 4.513E-04 ANGLE= 41.0 DEGREES :DIR : |MSR1|= 1.503E-03 |PRATT|= 6.062E-04 ANGLE= 30.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.087 LMStep 0.747 Step CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3223362 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228792 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417992 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77989115 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.800 -0.677 -5.760 0.000 partial forces :FOR003: 3.ATOM 22.978 -22.492 4.703 0.000 partial forces :FOR004: 4.ATOM 21.759 11.149 14.556 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.760 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.492 partial forces :FCA004: 4.ATOM 11.149 14.556 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.760151067 0.000000000 -0.676519497 partial forces :FGL003: 3.ATOM 4.702661762 0.000000000 -22.492008526 partial forces :FGL004: 4.ATOM 11.148640737 14.555700730 11.717171274 partial forces ------- LaVO3.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24367E+00 :EFG001: EFG = 1.99817 *10**21 V / m**2 V20 TOT/SRF= -1.13944 -0.02556 V22 TOT/SRF= 0.46290 0.00617 V22M TOT/SRF= -1.25736 -0.04714 V21 TOT/SRF= -0.42975 -0.00652 V21M TOT/SRF= -0.54976 -0.00487 1.12075 -1.25736 -0.42975 1.99817 0.00000 0.00000 -1.25736 0.19496 -0.54976 0.00000 -0.23362 0.00000 -0.42975 -0.54976 -1.31571 0.00000 0.00000 -1.76456 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5221 -0.0148 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76617 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28862E+00 :EFG002: EFG = -11.41514 *10**21 V / m**2 V20 TOT/SRF= 2.61596 0.00735 V22 TOT/SRF= -3.41716 -0.01248 V22M TOT/SRF= 9.29669 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92748 9.29669 0.00000 -11.41514 0.00000 0.00000 9.29669 1.90683 0.00000 0.00000 8.39449 0.00000 0.00000 0.00000 3.02065 0.00000 0.00000 3.02065 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47076 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71653E+00 :EFG003: EFG = 3.96963 *10**21 V / m**2 V20 TOT/SRF= 3.43780 0.62795 V22 TOT/SRF= -0.70759 0.09528 V22M TOT/SRF= -0.30516 -0.07246 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69241 -0.30516 0.00000 -2.75540 0.00000 0.00000 -0.30516 -1.27722 0.00000 0.00000 -1.21423 0.00000 0.00000 0.00000 3.96963 0.00000 0.00000 3.96963 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38824 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72288E+00 :EFG004: EFG = 3.81481 *10**21 V / m**2 V20 TOT/SRF= 1.06806 0.16540 V22 TOT/SRF= 1.30351 0.27932 V22M TOT/SRF= -0.52987 0.06380 V21 TOT/SRF= -2.83043 -0.53512 V21M TOT/SRF= -0.81799 0.01569 0.68687 -0.52987 -2.83043 3.81481 0.00000 0.00000 -0.52987 -1.92016 -0.81799 0.00000 -2.84896 0.00000 -2.83043 -0.81799 1.23329 0.00000 0.00000 -0.96584 MAIN DIRECTIONS OF THE EFG -0.8947 0.6972 -0.7952 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49363 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.696957749 -1.021280422 -5.604668937 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.899423378 -53.836601568 21.306420607 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.834710128 27.012675977 42.954624906 37.059632117 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457111E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457111E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188134E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188134E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233464E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233464E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192743E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192743E-03 :DEN : DENSITY INTEGRAL = -30184.34102797 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92830 -0.92830 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29043 -0.29043 :VZERO:v0,v0c,v0x -1.82719 -0.92830 -0.89889 v5,v5c,v5x -1.82719 -0.92830 -0.89889 :VZERY:v0,v0c,v0x -1.22135 -0.29043 -0.93092 v5,v5c,v5x -1.22135 -0.29043 -0.93092 :VZERX:v0,v0c,v0x -1.87929 -0.96777 -0.91151 v5,v5c,v5x -1.87929 -0.96777 -0.91151 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0729 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1641 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 107 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 182 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.387 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231336 -4.0229382 -4.0227619 -4.0225802 -2.1131451 :EIG00006: -2.1122279 -2.1121303 -2.1109564 -2.1010994 -2.1008616 :EIG00011: -2.1000141 -2.0997728 -2.0971651 -2.0966100 -2.0955662 :EIG00016: -2.0952639 -1.6362507 -1.6316114 -1.6275305 -1.6242533 :EIG00021: -0.7223002 -0.6818047 -0.6774580 -0.6646336 -0.6567122 :EIG00026: -0.6532107 -0.6304117 -0.6301166 -0.6256375 -0.6223878 :EIG00031: -0.6103505 -0.6081035 -0.4455870 -0.4409165 -0.4369271 :EIG00036: -0.4336877 -0.4213233 -0.4149493 -0.4121980 -0.4093805 :EIG00041: -0.4071430 -0.3812807 -0.3612069 -0.3585783 0.2399944 :EIG00046: 0.2597720 0.2707505 0.2764776 0.3162348 0.3191956 :EIG00051: 0.3225123 0.3490382 0.3503445 0.3521417 0.3617480 :EIG00056: 0.3690302 0.3768650 0.3775898 0.3837074 0.3847358 :EIG00061: 0.3890019 0.3955526 0.4069257 0.4268196 0.4323597 :EIG00066: 0.4506206 0.4594370 0.4722281 0.4788404 0.4810679 :EIG00071: 0.4989003 0.5094984 0.5148034 0.5163060 0.5196448 :EIG00076: 0.5271682 0.5412695 0.5505325 0.5530139 0.5584500 :EIG00081: 0.7169524 0.7285163 0.7307489 0.7433553 0.8042693 :EIG00086: 0.8046154 0.8206870 0.8292973 0.8366609 0.8401904 :EIG00091: 0.8504528 0.8515593 0.8998342 0.9049379 0.9068248 :EIG00096: 0.9137660 0.9151921 0.9203033 0.9219125 0.9253669 :EIG00101: 0.9292428 0.9310801 0.9320922 0.9332364 0.9342902 :EIG00106: 0.9375394 0.9388494 0.9389570 0.9395267 0.9407679 :EIG00111: 0.9433396 0.9445720 0.9456165 0.9483282 0.9487737 :EIG00116: 0.9501086 0.9515376 0.9528850 0.9548727 0.9555104 :EIG00121: 0.9562711 0.9592149 0.9598125 0.9622971 0.9712245 :EIG00126: 0.9938677 1.0070790 1.0138264 1.0161031 1.0208031 :EIG00131: 1.0487529 1.0757095 1.0830346 1.0982021 1.0992239 :EIG00136: 1.1002707 1.1064635 1.1134215 1.1191571 1.1340784 :EIG00141: 1.1368165 1.1606918 1.1945369 1.1992821 1.2132315 :EIG00146: 1.2257955 1.2284515 1.2356978 1.2442097 1.3783797 :EIG00151: 1.4538966 1.4625610 1.5238015 1.5532245 1.5910981 :EIG00156: 1.6538749 1.6833697 1.6873452 1.6936806 1.7096724 :EIG00161: 1.7201200 1.7326037 1.7492924 1.7607520 1.7720907 :EIG00166: 1.7730149 1.7886978 1.8136992 1.8147659 1.8312874 :EIG00171: 1.8376137 1.8765244 1.8910003 1.9086558 1.9132173 :EIG00176: 1.9480603 1.9627145 1.9673603 1.9980371 2.0057164 :EIG00181: 2.0506994 2.0674297 2.0758109 2.1087349 2.1123380 :EIG00186: 2.1400287 2.1451792 2.1518019 2.1596124 2.2358344 :EIG00191: 2.2457224 2.2485394 2.2676815 2.2740681 2.2902767 :EIG00196: 2.3013634 2.3063616 2.3249170 2.3275909 2.4013629 :EIG00201: 2.4090054 2.4188945 2.4373793 2.4658950 2.4814440 :EIG00206: 2.4942919 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532688 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4108 0.0330 1.9981 1.9986 1.9984 0.5215 0.4249 0.5005 0.3747 0.5891 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9858 5.8434 -2.0890 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3483 0.1517 0.3665 2.3602 0.6602 0.0280 0.3996 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11560 -1.22633 0.18983 -1.30543 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3785 0.1606 1.7512 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6209 4.9491 -0.4328 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4552 0.2947 0.4584 0.3628 0.4338 0.1553 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92146 9.28250 1.90323 3.01823 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7080 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3934 3.8931 0.4084 0.0114 0.6075 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40911 -0.22429 -0.76235 3.17146 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636587 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7249 0.0049 -1.2847 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8930 0.4116 0.0114 0.6098 0.0026 0.5972 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48213 -0.60768 -1.50624 1.02411 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.928943 :SUM : SUM OF EIGENVALUES = -85.011278897 :XSUM : SUM OF EIGENVALUES = -118.380900024 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005787974 Phidc= 30.5091535789 Eimp-TrlogGimp= -2.93304004984 Tr(Sigma*G)/2-Phidc= -19.4085747815 = 16.833709345 sum_i Sigma_oo(i)*n(i)/2= 17.4422735957 *n/2= 17.5284035395 :EORB -5.70601624124 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077298872 Ry :2S 001: 2S -43.155245542 Ry :2PP001: 2P* -36.189921943 Ry :2P 001: 2P -35.668264597 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.380073743 0.344736585 -0.160039798 0.000000000 :1S 002: 1S -2844.592225890 Ry :2S 002: 2S -451.577860260 Ry :2PP002: 2P* -425.791964015 Ry :2P 002: 2P -395.426689241 Ry :3S 002: 3S -95.583257637 Ry :3PP002: 3P* -84.717272095 Ry :3P 002: 3P -78.798794043 Ry :3DD002: 3D* -59.776972192 Ry :3D 002: 3D -58.510817915 Ry :4S 002: 4S -18.288082395 Ry :4PP002: 4P* -14.291148512 Ry :4P 002: 4P -13.033239085 Ry :4DD002: 4D* -6.484483598 Ry :4D 002: 4D -6.266312456 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.464070765 31.335765875 -16.606326875 0.000000000 :1S 003: 1S -36.456952562 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.226518185 -15.860433043 -28.392276466 -25.336753983 :1S 004: 1S -36.455232099 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846922 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.217486 0.000000 9866.113449 9983.330935 :RTO002: 2 491.751860 0.000000 537553.460117 538045.211977 :RTO003: 3 14.967841 0.000000 304.062678 319.030519 :RTO004: 4 14.962690 0.000000 304.064487 319.027176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2422261 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5326876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7225652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418567 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92336 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3223362 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228792 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417992 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000666 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000547 :DIS : CHARGE DISTANCE ( 0.0009445 for atom 1 spin 1) 0.0002708 :BIG check (qbig,qrms,qtot) 0.315D-03 0.309D-03 0.271D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51070 DISTAN 1.480E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 6.214E-04 % Step History 1 4.2821E-02 3.5802E-01 9.8613E-02 1.0000E+00 2 5.4406E-02 6.0168E-01 2.9783E-01 1.0000E+00 3 7.8076E-02 5.8407E-01 4.7420E-01 1.0000E+00 4 1.2077E-01 1.4754E+00 8.7078E-01 1.0000E+00 5 1.1388E-01 9.4595E+00 4.7146E-01 1.0000E+00 6 8.3516E-02 8.7520E-01 6.6183E-02 1.0000E+00 7 7.4611E-02 1.2364E-01 5.8506E-02 7.4698E-01 8 8.6863E-02 1.2364E-01 6.2349E-01 7.4698E-01 :INFO : Number of Memory Steps 8 Skipping 87 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.262356E+00 0.000000E+00 6.524229E-01 6.871786E+00 1.226548E+01 0.000000E+00 2 7.544552E-01 0.000000E+00 1.188299E+00 1.007473E+00 1.664125E+00 0.000000E+00 3 1.083648E-03 6.463808E-04 1.100820E+00 1.114946E-01 7.902959E-02 0.000000E+00 4 1.083648E-03 -6.463808E-04 9.936322E-01 7.823877E-03 8.600779E-03 0.000000E+00 5 3.643921E-04 0.000000E+00 1.012657E+00 1.117525E-03 1.880336E-03 0.000000E+00 6 6.871851E-05 0.000000E+00 3.505561E-01 2.388928E-04 2.252780E-04 0.000000E+00 7 2.478013E-06 1.849797E-06 3.573173E-01 5.164683E-05 5.827545E-05 0.000000E+00 8 2.478013E-06 -1.849797E-06 3.637123E-01 1.517135E-05 1.564803E-05 0.000000E+00 :INFO : / 0.798D+00 0.131D+01 :INFO : Ratio Explained 1.339E-06 Expected diagonalization 1.1169E-05 2.5000E-04 :INFO : Singular value 1.343E+01 Weight 1.000E+00 Projections -2.047E-04 -1.151E-03 :INFO : Singular value 1.561E+00 Weight 1.000E+00 Projections -4.690E-04 -6.487E-05 :INFO : Singular value 7.750E-02 Weight 1.000E+00 Projections -3.522E-03 -8.813E-04 :INFO : Singular value 8.803E-03 Weight 9.992E-01 Projections 1.177E-03 -2.241E-03 :INFO : Singular value 1.941E-03 Weight 9.837E-01 Projections 4.244E-03 -5.694E-03 :INFO : Singular value 2.415E-04 Weight 4.827E-01 Projections 3.830E-03 -6.185E-03 :INFO : Singular value 5.305E-05 Weight 4.309E-02 Projections 2.703E-03 -1.526E-04 :INFO : Singular value 1.507E-05 Weight 3.618E-03 Projections -4.878E-03 1.023E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 169.57 1.248E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 162.08 9.457E-01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.688D-01 0.200D+00 0.287D+01 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 3.04 RED 5.007 PRED 0.623 NEXT 0.052 COND 1.68E+00 :INFOA : Angle MSEC to MSR1 Full 2.75 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.100E-03 |PRATT|= 2.029E-03 ANGLE= 8.3 DEGREES :DIRQ : |MSR1|= 9.979E-04 |PRATT|= 2.274E-03 ANGLE= 44.3 DEGREES :DIR : |MSR1|= 1.485E-03 |PRATT|= 3.048E-03 ANGLE= 32.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.069 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3208224 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319434 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228266 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418507 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77808748 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.804 -0.677 -5.765 0.000 partial forces :FOR003: 3.ATOM 22.986 -22.501 4.700 0.000 partial forces :FOR004: 4.ATOM 21.768 11.152 14.562 11.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.765 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.700 0.000 -22.501 partial forces :FCA004: 4.ATOM 11.152 14.562 11.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.764708735 0.000000000 -0.676543837 partial forces :FGL003: 3.ATOM 4.700093732 0.000000000 -22.500835693 partial forces :FGL004: 4.ATOM 11.152242934 14.562348440 11.722878134 partial forces ------- LaVO3.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99924 *10**21 V / m**2 V20 TOT/SRF= -1.13996 -0.02557 V22 TOT/SRF= 0.46309 0.00617 V22M TOT/SRF= -1.25810 -0.04716 V21 TOT/SRF= -0.42997 -0.00652 V21M TOT/SRF= -0.54998 -0.00487 1.12125 -1.25810 -0.42997 1.99924 0.00000 0.00000 -1.25810 0.19507 -0.54998 0.00000 -0.23385 0.00000 -0.42997 -0.54998 -1.31632 0.00000 0.00000 -1.76539 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76606 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28854E+00 :EFG002: EFG = -11.41531 *10**21 V / m**2 V20 TOT/SRF= 2.61607 0.00735 V22 TOT/SRF= -3.41730 -0.01249 V22M TOT/SRF= 9.29675 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92769 9.29675 0.00000 -11.41531 0.00000 0.00000 9.29675 1.90691 0.00000 0.00000 8.39454 0.00000 0.00000 0.00000 3.02077 0.00000 0.00000 3.02077 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96600 *10**21 V / m**2 V20 TOT/SRF= 3.43466 0.62778 V22 TOT/SRF= -0.70792 0.09526 V22M TOT/SRF= -0.30530 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69092 -0.30530 0.00000 -2.75395 0.00000 0.00000 -0.30530 -1.27508 0.00000 0.00000 -1.21206 0.00000 0.00000 0.00000 3.96600 0.00000 0.00000 3.96600 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38878 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81119 *10**21 V / m**2 V20 TOT/SRF= 1.06731 0.16536 V22 TOT/SRF= 1.30218 0.27925 V22M TOT/SRF= -0.53010 0.06379 V21 TOT/SRF= -2.82766 -0.53497 V21M TOT/SRF= -0.81832 0.01568 0.68597 -0.53010 -2.82766 3.81119 0.00000 0.00000 -0.53010 -1.91840 -0.81832 0.00000 -2.84754 0.00000 -2.82766 -0.81832 1.23243 0.00000 0.00000 -0.96366 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49430 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.636471735 -1.004989155 -5.546152759 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.854935537 -53.780108224 21.328233059 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.775158508 26.980387232 42.908235866 37.035962597 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457113E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457113E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187761E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187761E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233571E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233571E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192859E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192859E-03 :DEN : DENSITY INTEGRAL = -30184.33250187 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92825 -0.92825 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82713 -0.92825 -0.89888 v5,v5c,v5x -1.82713 -0.92825 -0.89888 :VZERY:v0,v0c,v0x -1.22125 -0.29036 -0.93090 v5,v5c,v5x -1.22125 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87921 -0.96771 -0.91150 v5,v5c,v5x -1.87921 -0.96771 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 209 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229331 -4.0227376 -4.0225613 -4.0223797 -2.1129610 :EIG00006: -2.1120435 -2.1119458 -2.1107716 -2.1009089 -2.1006711 :EIG00011: -2.0998233 -2.0995819 -2.0969723 -2.0964171 -2.0953730 :EIG00016: -2.0950705 -1.6363510 -1.6317120 -1.6276318 -1.6243548 :EIG00021: -0.7223203 -0.6818160 -0.6774716 -0.6646527 -0.6567264 :EIG00026: -0.6532259 -0.6304218 -0.6301251 -0.6256442 -0.6223946 :EIG00031: -0.6103516 -0.6081049 -0.4456672 -0.4410004 -0.4370139 :EIG00036: -0.4337756 -0.4214166 -0.4150329 -0.4122828 -0.4094640 :EIG00041: -0.4072214 -0.3813521 -0.3612782 -0.3586507 0.2400119 :EIG00046: 0.2597940 0.2707440 0.2765057 0.3162854 0.3192444 :EIG00051: 0.3225622 0.3490352 0.3503345 0.3521362 0.3617461 :EIG00056: 0.3690274 0.3768642 0.3775941 0.3837139 0.3847377 :EIG00061: 0.3890008 0.3955469 0.4069131 0.4268225 0.4323767 :EIG00066: 0.4506133 0.4594223 0.4722134 0.4788252 0.4810538 :EIG00071: 0.4988842 0.5094833 0.5147908 0.5163027 0.5196452 :EIG00076: 0.5271579 0.5412578 0.5505261 0.5530105 0.5584486 :EIG00081: 0.7170651 0.7286401 0.7308716 0.7434876 0.8043863 :EIG00086: 0.8047371 0.8208018 0.8294262 0.8367974 0.8403251 :EIG00091: 0.8505573 0.8516799 0.8999269 0.9050809 0.9069205 :EIG00096: 0.9137107 0.9151585 0.9201992 0.9218231 0.9252683 :EIG00101: 0.9291865 0.9310293 0.9320589 0.9331368 0.9341850 :EIG00106: 0.9374370 0.9387623 0.9388645 0.9394292 0.9406632 :EIG00111: 0.9432799 0.9444762 0.9455164 0.9482271 0.9486768 :EIG00116: 0.9500043 0.9514413 0.9527777 0.9547707 0.9554076 :EIG00121: 0.9561683 0.9591204 0.9597085 0.9621926 0.9711348 :EIG00126: 0.9937951 1.0071886 1.0137686 1.0160368 1.0207518 :EIG00131: 1.0486819 1.0757489 1.0830087 1.0982322 1.0992372 :EIG00136: 1.1002743 1.1064399 1.1133978 1.1191120 1.1341207 :EIG00141: 1.1368186 1.1606601 1.1944597 1.1992024 1.2131698 :EIG00146: 1.2257336 1.2283926 1.2356371 1.2441344 1.3783483 :EIG00151: 1.4538599 1.4625180 1.5237615 1.5531910 1.5910626 :EIG00156: 1.6538949 1.6833512 1.6873074 1.6936412 1.7096652 :EIG00161: 1.7201171 1.7325641 1.7492538 1.7607481 1.7721001 :EIG00166: 1.7730003 1.7886928 1.8136696 1.8147404 1.8312796 :EIG00171: 1.8375957 1.8765031 1.8909775 1.9086325 1.9132149 :EIG00176: 1.9480307 1.9627044 1.9673446 1.9980090 2.0056934 :EIG00181: 2.0506894 2.0674200 2.0757802 2.1087293 2.1123442 :EIG00186: 2.1399801 2.1451793 2.1517922 2.1595945 2.2357976 :EIG00191: 2.2456843 2.2485116 2.2676581 2.2740352 2.2902452 :EIG00196: 2.3013368 2.3063334 2.3248883 2.3275536 2.4013422 :EIG00201: 2.4089865 2.4188723 2.4373649 2.4658525 2.4814278 :EIG00206: 2.4942690 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531789 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4099 0.0330 1.9981 1.9986 1.9984 0.5213 0.4248 0.5003 0.3746 0.5889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3478 0.1517 0.3668 2.3594 0.6603 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11528 -1.22574 0.18963 -1.30491 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4583 0.3628 0.4338 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92182 9.28262 1.90334 3.01848 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641842 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3933 3.8931 0.4084 0.0114 0.6076 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40706 -0.22445 -0.75965 3.16671 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636557 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8930 0.4116 0.0114 0.6100 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48093 -0.60791 -1.50392 1.02299 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.926399 :SUM : SUM OF EIGENVALUES = -85.009089022 :XSUM : SUM OF EIGENVALUES = -118.375397021 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005787974 Phidc= 30.5091535789 Eimp-TrlogGimp= -2.93304004984 Tr(Sigma*G)/2-Phidc= -19.4085747815 = 16.833709345 sum_i Sigma_oo(i)*n(i)/2= 17.4422735957 *n/2= 17.5284035395 :EORB -5.70601624124 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077086900 Ry :2S 001: 2S -43.155001444 Ry :2PP001: 2P* -36.189680844 Ry :2P 001: 2P -35.668023301 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.394445756 0.329750776 -0.216452950 0.000000000 :1S 002: 1S -2844.592363945 Ry :2S 002: 2S -451.577989946 Ry :2PP002: 2P* -425.792094998 Ry :2P 002: 2P -395.426819728 Ry :3S 002: 3S -95.583379467 Ry :3PP002: 3P* -84.717394320 Ry :3P 002: 3P -78.798915909 Ry :3DD002: 3D* -59.777094868 Ry :3D 002: 3D -58.510940463 Ry :4S 002: 4S -18.288200011 Ry :4PP002: 4P* -14.291266117 Ry :4P 002: 4P -13.033356635 Ry :4DD002: 4D* -6.484600654 Ry :4D 002: 4D -6.266429446 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.425963974 31.284573371 -16.621503918 0.000000000 :1S 003: 1S -36.456927846 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.174408278 -15.834055475 -28.351659213 -25.313988309 :1S 004: 1S -36.455212754 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216087 0.000000 9866.113811 9983.329898 :RTO002: 2 491.746091 0.000000 537553.461986 538045.208077 :RTO003: 3 14.967746 0.000000 304.062652 319.030399 :RTO004: 4 14.962353 0.000000 304.064467 319.026820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2426772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5317893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227221 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418418 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92055 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3208224 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319434 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228266 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418507 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001612 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000819 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000175 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000391 :DIS : CHARGE DISTANCE ( 0.0001612 for atom 1 spin 1) 0.0000677 :BIG check (qbig,qrms,qtot) 0.537D-04 0.600D-04 0.677D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51034 DISTAN 4.540E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.247E-04 % Step History 1 5.4406E-02 6.0168E-01 2.9783E-01 1.0000E+00 2 7.8076E-02 5.8407E-01 4.7420E-01 1.0000E+00 3 1.2077E-01 1.4754E+00 8.7078E-01 1.0000E+00 4 1.1388E-01 9.4595E+00 4.7146E-01 1.0000E+00 5 8.3516E-02 8.7520E-01 6.6183E-02 1.0000E+00 6 7.4611E-02 1.2364E-01 5.8506E-02 7.4698E-01 7 8.6863E-02 5.0067E+00 6.2349E-01 1.0000E+00 8 6.8842E-02 5.0067E+00 5.2277E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 88 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -3.242867E+00 0.000000E+00 -7.246255E-01 6.944998E+00 2.327470E+00 9.169301E-01 2 2.759639E-01 0.000000E+00 -1.029319E+00 7.765323E-01 2.327470E+00 -9.169301E-01 3 -1.677451E-02 0.000000E+00 -1.426546E+00 2.323535E-01 3.196438E-01 0.000000E+00 4 1.352947E-02 0.000000E+00 -1.142428E+00 3.759333E-02 4.769714E-02 0.000000E+00 5 1.300214E-03 0.000000E+00 3.518200E-01 6.889744E-03 4.369603E-03 8.758239E-04 6 1.105178E-04 0.000000E+00 3.651103E-01 1.321260E-03 4.369603E-03 -8.758239E-04 7 3.237732E-05 0.000000E+00 2.956672E-01 2.827092E-04 2.515002E-04 0.000000E+00 8 8.517586E-06 0.000000E+00 3.416241E-01 2.917888E-05 3.190654E-05 0.000000E+00 :INFO : / 0.831D+00 0.214D+01 :INFO : Ratio Explained 2.315E-07 Expected diagonalization 4.3939E+00 2.5000E-04 :INFO : Singular value 6.685E+00 Weight 1.000E+00 Projections -4.562E-05 -2.815E-04 :INFO : Singular value 1.448E+00 Weight 1.000E+00 Projections -1.432E-04 1.532E-04 :INFO : Singular value 2.172E-01 Weight 1.000E+00 Projections -6.662E-04 1.512E-04 :INFO : Singular value 4.764E-02 Weight 1.000E+00 Projections 1.418E-03 1.094E-04 :INFO : Singular value 6.656E-03 Weight 9.986E-01 Projections 8.966E-04 -1.491E-03 :INFO : Singular value 2.959E-03 Weight 9.929E-01 Projections 6.610E-04 -2.344E-03 :INFO : Singular value 2.458E-04 Weight 4.916E-01 Projections -3.708E-04 -5.287E-04 :INFO : Singular value 3.134E-05 Weight 1.548E-02 Projections 2.069E-03 -1.890E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 24.62 5.107E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 168.99 2.404E+00 :INFOA : Angle MSEC to MSR1 Cauchy -0.91 :INFO : Bounds 0.740D-01 0.200D+00 0.207D+01 0.740D-01 :DIRM : MEMORY 8/8 RESCALE 2.92 RED 0.251 PRED 0.052 NEXT 0.073 COND 8.29E-01 :INFOA : Angle MSEC to MSR1 Full 3.11 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.930E-04 |PRATT|= 5.970E-04 ANGLE= 171.3 DEGREES :DIRQ : |MSR1|= 3.750E-04 |PRATT|= 4.565E-04 ANGLE= 131.8 DEGREES :DIR : |MSR1|= 5.432E-04 |PRATT|= 7.515E-04 ANGLE= 148.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.074 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3202521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228099 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418710 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366006 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77995324 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.802 -0.675 -5.763 0.000 partial forces :FOR003: 3.ATOM 22.983 -22.496 4.707 0.000 partial forces :FOR004: 4.ATOM 21.761 11.146 14.557 11.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.763 0.000 -0.675 partial forces :FCA003: 3.ATOM 4.707 0.000 -22.496 partial forces :FCA004: 4.ATOM 11.146 14.557 11.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.762605709 0.000000000 -0.675238379 partial forces :FGL003: 3.ATOM 4.706729141 0.000000000 -22.495534853 partial forces :FGL004: 4.ATOM 11.146331757 14.556576653 11.721974288 partial forces ------- LaVO3.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24377E+00 :EFG001: EFG = 1.99955 *10**21 V / m**2 V20 TOT/SRF= -1.14011 -0.02558 V22 TOT/SRF= 0.46315 0.00618 V22M TOT/SRF= -1.25831 -0.04717 V21 TOT/SRF= -0.43004 -0.00652 V21M TOT/SRF= -0.55004 -0.00487 1.12139 -1.25831 -0.43004 1.99955 0.00000 0.00000 -1.25831 0.19510 -0.55004 0.00000 -0.23391 0.00000 -0.43004 -0.55004 -1.31649 0.00000 0.00000 -1.76564 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76604 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41538 *10**21 V / m**2 V20 TOT/SRF= 2.61614 0.00735 V22 TOT/SRF= -3.41744 -0.01249 V22M TOT/SRF= 9.29672 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92787 9.29672 0.00000 -11.41538 0.00000 0.00000 9.29672 1.90701 0.00000 0.00000 8.39452 0.00000 0.00000 0.00000 3.02086 0.00000 0.00000 3.02086 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96479 *10**21 V / m**2 V20 TOT/SRF= 3.43361 0.62772 V22 TOT/SRF= -0.70793 0.09526 V22M TOT/SRF= -0.30529 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69033 -0.30529 0.00000 -2.75335 0.00000 0.00000 -0.30529 -1.27446 0.00000 0.00000 -1.21144 0.00000 0.00000 0.00000 3.96479 0.00000 0.00000 3.96479 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38890 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.80996 *10**21 V / m**2 V20 TOT/SRF= 1.06707 0.16535 V22 TOT/SRF= 1.30175 0.27922 V22M TOT/SRF= -0.53013 0.06379 V21 TOT/SRF= -2.82670 -0.53492 V21M TOT/SRF= -0.81839 0.01567 0.68567 -0.53013 -2.82670 3.80996 0.00000 0.00000 -0.53013 -1.91782 -0.81839 0.00000 -2.84698 0.00000 -2.82670 -0.81839 1.23215 0.00000 0.00000 -0.96298 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49449 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.595232691 -1.012957170 -5.502776266 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.840007682 -53.761057745 21.335771812 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.753401318 26.967499311 42.891096493 37.028329688 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457111E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457111E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187597E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187597E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233524E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233524E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192855E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192855E-03 :DEN : DENSITY INTEGRAL = -30184.32975836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92824 -0.92824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92824 -0.89887 v5,v5c,v5x -1.82710 -0.92824 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 182 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 195 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228531 -4.0226576 -4.0224813 -4.0222996 -2.1128875 :EIG00006: -2.1119698 -2.1118721 -2.1106978 -2.1008330 -2.1005952 :EIG00011: -2.0997472 -2.0995058 -2.0968957 -2.0963403 -2.0952961 :EIG00016: -2.0949936 -1.6363878 -1.6317488 -1.6276689 -1.6243920 :EIG00021: -0.7223308 -0.6818218 -0.6774780 -0.6646616 -0.6567319 :EIG00026: -0.6532322 -0.6304289 -0.6301314 -0.6256472 -0.6224003 :EIG00031: -0.6103526 -0.6081094 -0.4456974 -0.4410316 -0.4370459 :EIG00036: -0.4338080 -0.4214511 -0.4150636 -0.4123143 -0.4094946 :EIG00041: -0.4072503 -0.3813793 -0.3613052 -0.3586782 0.2400170 :EIG00046: 0.2597998 0.2707395 0.2765172 0.3163047 0.3192607 :EIG00051: 0.3225788 0.3490317 0.3503290 0.3521311 0.3617434 :EIG00056: 0.3690256 0.3768636 0.3775948 0.3837150 0.3847366 :EIG00061: 0.3889983 0.3955432 0.4069064 0.4268247 0.4323836 :EIG00066: 0.4506100 0.4594156 0.4722063 0.4788196 0.4810463 :EIG00071: 0.4988772 0.5094759 0.5147849 0.5162981 0.5196416 :EIG00076: 0.5271505 0.5412506 0.5505210 0.5530070 0.5584456 :EIG00081: 0.7171100 0.7286895 0.7309204 0.7435402 0.8044333 :EIG00086: 0.8047852 0.8208481 0.8294771 0.8368516 0.8403786 :EIG00091: 0.8505993 0.8517275 0.8999638 0.9051373 0.9069588 :EIG00096: 0.9136911 0.9151474 0.9201613 0.9217907 0.9252324 :EIG00101: 0.9291658 0.9310112 0.9320494 0.9331006 0.9341467 :EIG00106: 0.9373997 0.9387307 0.9388312 0.9393939 0.9406250 :EIG00111: 0.9432594 0.9444416 0.9454802 0.9481904 0.9486417 :EIG00116: 0.9499663 0.9514062 0.9527387 0.9547335 0.9553703 :EIG00121: 0.9561308 0.9590861 0.9596703 0.9621543 0.9711015 :EIG00126: 0.9937684 1.0072323 1.0137473 1.0160119 1.0207325 :EIG00131: 1.0486554 1.0757654 1.0829991 1.0982428 1.0992427 :EIG00136: 1.1002772 1.1064310 1.1133897 1.1190950 1.1341382 :EIG00141: 1.1368199 1.1606490 1.1944310 1.1991728 1.2131460 :EIG00146: 1.2257095 1.2283700 1.2356138 1.2441063 1.3783359 :EIG00151: 1.4538456 1.4625016 1.5237460 1.5531780 1.5910489 :EIG00156: 1.6539030 1.6833442 1.6872921 1.6936263 1.7096626 :EIG00161: 1.7201159 1.7325490 1.7492391 1.7607463 1.7721026 :EIG00166: 1.7729946 1.7886911 1.8136582 1.8147304 1.8312766 :EIG00171: 1.8375888 1.8764955 1.8909691 1.9086242 1.9132142 :EIG00176: 1.9480197 1.9627007 1.9673387 1.9979981 2.0056847 :EIG00181: 2.0506857 2.0674167 2.0757690 2.1087279 2.1123471 :EIG00186: 2.1399620 2.1451800 2.1517892 2.1595883 2.2357840 :EIG00191: 2.2456703 2.2485013 2.2676497 2.2740230 2.2902333 :EIG00196: 2.3013267 2.3063231 2.3248773 2.3275394 2.4013346 :EIG00201: 2.4089793 2.4188640 2.4373595 2.4658364 2.4814214 :EIG00206: 2.4942601 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4095 0.0330 1.9981 1.9986 1.9984 0.5213 0.4247 0.5002 0.3745 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3478 0.1517 0.3667 2.3590 0.6603 0.0280 0.3996 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11526 -1.22553 0.18945 -1.30470 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4552 0.2946 0.4584 0.3629 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92202 9.28269 1.90331 3.01871 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641832 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8931 0.4085 0.0114 0.6076 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40627 -0.22452 -0.75857 3.16484 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636589 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3879 3.8930 0.4115 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48047 -0.60799 -1.50303 1.02256 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.925388 :SUM : SUM OF EIGENVALUES = -85.008293278 :XSUM : SUM OF EIGENVALUES = -118.373401859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005787974 Phidc= 30.5091535789 Eimp-TrlogGimp= -2.93304004984 Tr(Sigma*G)/2-Phidc= -19.4085747815 = 16.833709345 sum_i Sigma_oo(i)*n(i)/2= 17.4422735957 *n/2= 17.5284035395 :EORB -5.70601624124 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077001718 Ry :2S 001: 2S -43.154903034 Ry :2PP001: 2P* -36.189583654 Ry :2P 001: 2P -35.667926030 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.423915528 0.335708896 -0.258851139 0.000000000 :1S 002: 1S -2844.592414035 Ry :2S 002: 2S -451.578036675 Ry :2PP002: 2P* -425.792142234 Ry :2P 002: 2P -395.426866768 Ry :3S 002: 3S -95.583423187 Ry :3PP002: 3P* -84.717438190 Ry :3P 002: 3P -78.798959646 Ry :3DD002: 3D* -59.777138904 Ry :3D 002: 3D -58.510984451 Ry :4S 002: 4S -18.288242556 Ry :4PP002: 4P* -14.291308686 Ry :4P 002: 4P -13.033399221 Ry :4DD002: 4D* -6.484643118 Ry :4D 002: 4D -6.266471896 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.412183831 31.266274455 -16.626570463 0.000000000 :1S 003: 1S -36.456917630 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.155438268 -15.824000066 -28.336934750 -25.305913339 :1S 004: 1S -36.455215244 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215502 0.000000 9866.113960 9983.329462 :RTO002: 2 491.760456 0.000000 537553.462653 538045.223109 :RTO003: 3 14.967666 0.000000 304.062644 319.030311 :RTO004: 4 14.962558 0.000000 304.064469 319.027026 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2427979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5314255 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418318 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91972 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3202521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228099 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418710 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366006 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000482 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0006052 for atom 1 spin 1) 0.0001392 :BIG check (qbig,qrms,qtot) 0.202D-03 0.192D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51021 DISTAN 1.092E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.927E-04 % Step History 1 7.8076E-02 5.8407E-01 4.7420E-01 1.0000E+00 2 1.2077E-01 1.4754E+00 8.7078E-01 1.0000E+00 3 1.1388E-01 9.4595E+00 4.7146E-01 1.0000E+00 4 8.3516E-02 8.7520E-01 6.6183E-02 1.0000E+00 5 7.4611E-02 1.2364E-01 5.8506E-02 7.4698E-01 6 8.6863E-02 5.0067E+00 6.2349E-01 1.0000E+00 7 6.8842E-02 2.5108E-01 5.2277E-02 1.0000E+00 8 7.3953E-02 2.5108E-01 7.2503E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 89 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.247790E-01 1.808481E-01 -4.030400E-01 7.807059E+00 7.986797E+00 0.000000E+00 2 1.247790E-01 -1.808481E-01 -5.709954E-01 1.308690E-01 1.937861E-01 0.000000E+00 3 1.024321E-02 0.000000E+00 -5.072543E-01 4.782713E-02 6.582460E-02 0.000000E+00 4 3.121032E-03 0.000000E+00 3.606770E-01 1.159038E-02 1.317535E-02 0.000000E+00 5 3.272051E-04 0.000000E+00 3.832432E-01 1.865288E-03 2.886746E-03 0.000000E+00 6 4.822567E-05 0.000000E+00 3.133032E-01 6.320188E-04 7.328718E-04 0.000000E+00 7 1.405374E-05 0.000000E+00 3.449977E-01 4.981112E-05 4.692547E-05 0.000000E+00 8 1.832519E-06 0.000000E+00 3.423820E-01 1.073247E-04 6.390609E-05 0.000000E+00 :INFO : / 0.196D+01 0.626D+02 :INFO : Ratio Explained 1.097E-07 Expected diagonalization 9.0480E-05 2.5000E-04 :INFO : Singular value 8.643E+00 Weight 1.000E+00 Projections -5.020E-06 -7.419E-04 :INFO : Singular value 2.018E-01 Weight 1.000E+00 Projections -2.139E-04 3.589E-04 :INFO : Singular value 6.011E-02 Weight 1.000E+00 Projections 6.054E-04 2.573E-04 :INFO : Singular value 1.378E-02 Weight 9.997E-01 Projections -4.235E-04 -3.134E-04 :INFO : Singular value 2.907E-03 Weight 9.927E-01 Projections -6.086E-04 -9.214E-04 :INFO : Singular value 6.984E-04 Weight 8.864E-01 Projections 3.971E-04 5.437E-04 :INFO : Singular value 7.850E-05 Weight 8.974E-02 Projections 7.843E-04 4.837E-05 :INFO : Singular value 3.700E-05 Weight 2.143E-02 Projections -5.071E-04 -3.823E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 156.53 5.934E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 18.92 2.024E+00 :INFOA : Angle MSEC to MSR1 Cauchy -0.75 :INFO : Bounds 0.569D-01 0.200D+00 0.368D+01 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 3.03 RED 2.690 PRED 0.073 NEXT 0.041 COND 1.07E+00 :INFOA : Angle MSEC to MSR1 Full 163.48 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.372E-04 |PRATT|= 1.492E-03 ANGLE= 7.1 DEGREES :DIRQ : |MSR1|= 3.153E-04 |PRATT|= 1.437E-03 ANGLE= 43.3 DEGREES :DIR : |MSR1|= 4.616E-04 |PRATT|= 2.071E-03 ANGLE= 29.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.057 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3207298 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418549 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78069590 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.801 -0.677 -5.762 0.000 partial forces :FOR003: 3.ATOM 22.982 -22.495 4.709 0.000 partial forces :FOR004: 4.ATOM 21.758 11.143 14.554 11.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.762 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.709 0.000 -22.495 partial forces :FCA004: 4.ATOM 11.143 14.554 11.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.761627405 0.000000000 -0.677248274 partial forces :FGL003: 3.ATOM 4.709201349 0.000000000 -22.494783290 partial forces :FGL004: 4.ATOM 11.143499245 14.554161743 11.722416349 partial forces ------- LaVO3.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24375E+00 :EFG001: EFG = 1.99920 *10**21 V / m**2 V20 TOT/SRF= -1.13994 -0.02557 V22 TOT/SRF= 0.46308 0.00618 V22M TOT/SRF= -1.25807 -0.04717 V21 TOT/SRF= -0.42997 -0.00652 V21M TOT/SRF= -0.54997 -0.00487 1.12123 -1.25807 -0.42997 1.99920 0.00000 0.00000 -1.25807 0.19506 -0.54997 0.00000 -0.23384 0.00000 -0.42997 -0.54997 -1.31629 0.00000 0.00000 -1.76536 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76607 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28854E+00 :EFG002: EFG = -11.41533 *10**21 V / m**2 V20 TOT/SRF= 2.61611 0.00735 V22 TOT/SRF= -3.41742 -0.01249 V22M TOT/SRF= 9.29670 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92783 9.29670 0.00000 -11.41533 0.00000 0.00000 9.29670 1.90701 0.00000 0.00000 8.39451 0.00000 0.00000 0.00000 3.02082 0.00000 0.00000 3.02082 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96595 *10**21 V / m**2 V20 TOT/SRF= 3.43461 0.62777 V22 TOT/SRF= -0.70787 0.09526 V22M TOT/SRF= -0.30526 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69084 -0.30526 0.00000 -2.75386 0.00000 0.00000 -0.30526 -1.27511 0.00000 0.00000 -1.21209 0.00000 0.00000 0.00000 3.96595 0.00000 0.00000 3.96595 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38875 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81113 *10**21 V / m**2 V20 TOT/SRF= 1.06731 0.16536 V22 TOT/SRF= 1.30218 0.27924 V22M TOT/SRF= -0.53008 0.06379 V21 TOT/SRF= -2.82759 -0.53496 V21M TOT/SRF= -0.81831 0.01567 0.68596 -0.53008 -2.82759 3.81113 0.00000 0.00000 -0.53008 -1.91839 -0.81831 0.00000 -2.84748 0.00000 -2.82759 -0.81831 1.23242 0.00000 0.00000 -0.96365 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49430 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.593814054 -1.005312823 -5.502735847 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.849915455 -53.774830132 21.327924476 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.768898754 26.976488007 42.903102095 37.034140684 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457108E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457108E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187705E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187705E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233467E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233467E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192781E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192781E-03 :DEN : DENSITY INTEGRAL = -30184.33093118 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92825 -0.92825 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29035 -0.29035 :VZERO:v0,v0c,v0x -1.82713 -0.92825 -0.89887 v5,v5c,v5x -1.82713 -0.92825 -0.89887 :VZERY:v0,v0c,v0x -1.22125 -0.29035 -0.93090 v5,v5c,v5x -1.22125 -0.29035 -0.93090 :VZERX:v0,v0c,v0x -1.87921 -0.96771 -0.91150 v5,v5c,v5x -1.87921 -0.96771 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 190 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229148 -4.0227193 -4.0225430 -4.0223613 -2.1129439 :EIG00006: -2.1120263 -2.1119287 -2.1107544 -2.1008915 -2.1006537 :EIG00011: -2.0998059 -2.0995645 -2.0969550 -2.0963996 -2.0953555 :EIG00016: -2.0950531 -1.6363615 -1.6317225 -1.6276424 -1.6243654 :EIG00021: -0.7223227 -0.6818172 -0.6774730 -0.6646548 -0.6567276 :EIG00026: -0.6532273 -0.6304234 -0.6301264 -0.6256447 -0.6223958 :EIG00031: -0.6103516 -0.6081058 -0.4456754 -0.4410089 -0.4370226 :EIG00036: -0.4337844 -0.4214260 -0.4150413 -0.4122914 -0.4094723 :EIG00041: -0.4072293 -0.3813596 -0.3612856 -0.3586583 0.2400132 :EIG00046: 0.2597954 0.2707433 0.2765085 0.3162899 0.3192481 :EIG00051: 0.3225660 0.3490346 0.3503335 0.3521352 0.3617457 :EIG00056: 0.3690272 0.3768642 0.3775944 0.3837144 0.3847375 :EIG00061: 0.3890004 0.3955463 0.4069119 0.4268233 0.4323784 :EIG00066: 0.4506128 0.4594210 0.4722120 0.4788241 0.4810523 :EIG00071: 0.4988828 0.5094818 0.5147897 0.5163018 0.5196444 :EIG00076: 0.5271563 0.5412563 0.5505250 0.5530098 0.5584481 :EIG00081: 0.7170757 0.7286515 0.7308830 0.7434998 0.8043972 :EIG00086: 0.8047482 0.8208126 0.8294379 0.8368098 0.8403373 :EIG00091: 0.8505669 0.8516908 0.8999350 0.9050938 0.9069288 :EIG00096: 0.9137048 0.9151544 0.9201876 0.9218128 0.9252574 :EIG00101: 0.9291794 0.9310229 0.9320546 0.9331255 0.9341730 :EIG00106: 0.9374254 0.9387523 0.9388539 0.9394181 0.9406514 :EIG00111: 0.9432727 0.9444652 0.9455050 0.9482156 0.9486658 :EIG00116: 0.9499926 0.9514303 0.9527655 0.9547591 0.9553959 :EIG00121: 0.9561565 0.9591096 0.9596967 0.9621806 0.9711250 :EIG00126: 0.9937874 1.0071984 1.0137631 1.0160300 1.0207469 :EIG00131: 1.0486753 1.0757524 1.0830064 1.0982344 1.0992381 :EIG00136: 1.1002746 1.1064373 1.1133955 1.1191077 1.1341244 :EIG00141: 1.1368184 1.1606571 1.1944524 1.1991949 1.2131638 :EIG00146: 1.2257274 1.2283867 1.2356310 1.2441273 1.3783455 :EIG00151: 1.4538566 1.4625143 1.5237579 1.5531881 1.5910595 :EIG00156: 1.6538972 1.6833497 1.6873039 1.6936379 1.7096648 :EIG00161: 1.7201170 1.7325608 1.7492505 1.7607479 1.7721007 :EIG00166: 1.7729990 1.7886926 1.8136670 1.8147382 1.8312791 :EIG00171: 1.8375941 1.8765016 1.8909755 1.9086305 1.9132149 :EIG00176: 1.9480283 1.9627038 1.9673436 1.9980070 2.0056919 :EIG00181: 2.0506887 2.0674195 2.0757779 2.1087293 2.1123450 :EIG00186: 2.1399759 2.1451797 2.1517917 2.1595932 2.2357945 :EIG00191: 2.2456811 2.2485093 2.2676564 2.2740325 2.2902426 :EIG00196: 2.3013347 2.3063313 2.3248861 2.3275505 2.4013408 :EIG00201: 2.4089851 2.4188707 2.4373639 2.4658489 2.4814268 :EIG00206: 2.4942672 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531706 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4098 0.0330 1.9981 1.9986 1.9984 0.5213 0.4248 0.5003 0.3746 0.5889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3480 0.1517 0.3666 2.3593 0.6603 0.0280 0.3996 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11531 -1.22573 0.18958 -1.30490 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0706 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4552 0.2947 0.4584 0.3628 0.4338 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92188 9.28264 1.90333 3.01854 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3934 3.8931 0.4084 0.0114 0.6076 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40687 -0.22447 -0.75939 3.16626 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636565 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48082 -0.60793 -1.50371 1.02289 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.926164 :SUM : SUM OF EIGENVALUES = -85.008941793 :XSUM : SUM OF EIGENVALUES = -118.374958506 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005787974 Phidc= 30.5091535789 Eimp-TrlogGimp= -2.93304004984 Tr(Sigma*G)/2-Phidc= -19.4085747815 = 16.833709345 sum_i Sigma_oo(i)*n(i)/2= 17.4422735957 *n/2= 17.5284035395 :EORB -5.70601624124 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077067931 Ry :2S 001: 2S -43.154978878 Ry :2PP001: 2P* -36.189658612 Ry :2P 001: 2P -35.668001047 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.418918169 0.330124734 -0.257895505 0.000000000 :1S 002: 1S -2844.592381247 Ry :2S 002: 2S -451.578005881 Ry :2PP002: 2P* -425.792111115 Ry :2P 002: 2P -395.426835771 Ry :3S 002: 3S -95.583394249 Ry :3PP002: 3P* -84.717409160 Ry :3P 002: 3P -78.798930694 Ry :3DD002: 3D* -59.777109773 Ry :3D 002: 3D -58.510955350 Ry :4S 002: 4S -18.288214130 Ry :4PP002: 4P* -14.291280217 Ry :4P 002: 4P -13.033370712 Ry :4DD002: 4D* -6.484614586 Ry :4D 002: 4D -6.266443359 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.423208774 31.281464818 -16.621482446 0.000000000 :1S 003: 1S -36.456926979 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.171095799 -15.832032001 -28.349134918 -25.312693287 :1S 004: 1S -36.455215044 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215887 0.000000 9866.113854 9983.329741 :RTO002: 2 491.748131 0.000000 537553.462317 538045.210448 :RTO003: 3 14.967723 0.000000 304.062652 319.030376 :RTO004: 4 14.962402 0.000000 304.064470 319.026872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2426874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5317056 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227512 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418387 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92039 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3207298 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418549 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000489 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000292 :DIS : CHARGE DISTANCE ( 0.0002661 for atom 1 spin 1) 0.0000789 :BIG check (qbig,qrms,qtot) 0.887D-04 0.868D-04 0.789D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51032 DISTAN 5.745E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.761E-04 % Step History 1 1.2077E-01 1.4754E+00 8.7078E-01 1.0000E+00 2 1.1388E-01 9.4595E+00 4.7146E-01 1.0000E+00 3 8.3516E-02 8.7520E-01 6.6183E-02 1.0000E+00 4 7.4611E-02 1.2364E-01 5.8506E-02 7.4698E-01 5 8.6863E-02 5.0067E+00 6.2349E-01 1.0000E+00 6 6.8842E-02 2.5108E-01 5.2277E-02 1.0000E+00 7 7.3953E-02 2.6902E+00 7.2503E-02 1.0000E+00 8 5.6941E-02 2.6902E+00 4.0751E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 90 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -1.885250E-01 3.664039E-02 -1.219316E+00 7.326565E+00 6.841902E+00 0.000000E+00 2 -1.885250E-01 -3.664039E-02 -1.005246E+00 4.605789E-01 6.354740E-01 0.000000E+00 3 1.592978E-01 0.000000E+00 3.615877E-01 1.869711E-01 2.581872E-01 0.000000E+00 4 4.356183E-03 0.000000E+00 3.776512E-01 1.808665E-02 4.301666E-02 0.000000E+00 5 1.928659E-04 1.463307E-04 2.835931E-01 5.580489E-03 6.233163E-03 0.000000E+00 6 1.928659E-04 -1.463307E-04 3.399655E-01 1.829275E-03 1.724041E-03 0.000000E+00 7 1.668918E-06 0.000000E+00 2.853139E-01 2.707502E-04 4.124447E-04 0.000000E+00 8 1.138230E-04 0.000000E+00 3.635560E-01 1.174464E-04 1.557458E-04 0.000000E+00 :INFO : / 0.116D+01 0.389D+02 :INFO : Ratio Explained 4.634E-07 Expected diagonalization 3.8502E-04 9.7122E-04 :INFO : Singular value 8.606E+00 Weight 1.000E+00 Projections 5.528E-04 3.693E-04 :INFO : Singular value 6.904E-01 Weight 1.000E+00 Projections 1.676E-05 1.798E-04 :INFO : Singular value 2.128E-01 Weight 1.000E+00 Projections 1.153E-05 3.574E-04 :INFO : Singular value 4.296E-02 Weight 9.995E-01 Projections -1.598E-04 -3.825E-04 :INFO : Singular value 6.372E-03 Weight 9.773E-01 Projections -2.864E-04 -8.007E-04 :INFO : Singular value 1.557E-03 Weight 7.199E-01 Projections 8.546E-04 2.854E-04 :INFO : Singular value 4.053E-04 Weight 1.483E-01 Projections -1.014E-04 1.057E-04 :INFO : Singular value 1.526E-04 Weight 2.411E-02 Projections 1.559E-04 -4.567E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 17.82 4.248E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 152.35 2.088E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.71 :INFO : Bounds 0.598D-01 0.200D+00 0.361D+01 0.598D-01 :DIRM : MEMORY 8/8 RESCALE 3.05 RED 0.491 PRED 0.041 NEXT 0.042 COND 1.06E+00 :INFOA : Angle MSEC to MSR1 Full 0.34 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.111E-04 |PRATT|= 7.914E-04 ANGLE= 170.9 DEGREES :DIRQ : |MSR1|= 4.859E-04 |PRATT|= 6.446E-04 ANGLE= 134.1 DEGREES :DIR : |MSR1|= 7.052E-04 |PRATT|= 1.021E-03 ANGLE= 149.1 DEGREES :MIX : MSR1 REGULARIZATION: 9.71E-04 GREED: 0.060 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3200380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227984 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418751 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78012745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.800 -0.675 -5.761 0.000 partial forces :FOR003: 3.ATOM 22.980 -22.493 4.706 0.000 partial forces :FOR004: 4.ATOM 21.758 11.144 14.554 11.721 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.761 0.000 -0.675 partial forces :FCA003: 3.ATOM 4.706 0.000 -22.493 partial forces :FCA004: 4.ATOM 11.144 14.554 11.721 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.760631352 0.000000000 -0.675188089 partial forces :FGL003: 3.ATOM 4.706442030 0.000000000 -22.493365314 partial forces :FGL004: 4.ATOM 11.144456006 14.553967177 11.721447397 partial forces ------- LaVO3.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 1.99981 *10**21 V / m**2 V20 TOT/SRF= -1.14024 -0.02558 V22 TOT/SRF= 0.46320 0.00618 V22M TOT/SRF= -1.25850 -0.04717 V21 TOT/SRF= -0.43009 -0.00652 V21M TOT/SRF= -0.55008 -0.00487 1.12152 -1.25850 -0.43009 1.99981 0.00000 0.00000 -1.25850 0.19511 -0.55008 0.00000 -0.23398 0.00000 -0.43009 -0.55008 -1.31663 0.00000 0.00000 -1.76583 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3766 -0.6928 1.0000 0.5222 -0.0148 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76600 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28850E+00 :EFG002: EFG = -11.41540 *10**21 V / m**2 V20 TOT/SRF= 2.61614 0.00735 V22 TOT/SRF= -3.41740 -0.01249 V22M TOT/SRF= 9.29677 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92783 9.29677 0.00000 -11.41540 0.00000 0.00000 9.29677 1.90697 0.00000 0.00000 8.39454 0.00000 0.00000 0.00000 3.02086 0.00000 0.00000 3.02086 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96401 *10**21 V / m**2 V20 TOT/SRF= 3.43294 0.62769 V22 TOT/SRF= -0.70810 0.09526 V22M TOT/SRF= -0.30538 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69011 -0.30538 0.00000 -2.75315 0.00000 0.00000 -0.30538 -1.27391 0.00000 0.00000 -1.21087 0.00000 0.00000 0.00000 3.96401 0.00000 0.00000 3.96401 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38907 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.80922 *10**21 V / m**2 V20 TOT/SRF= 1.06690 0.16534 V22 TOT/SRF= 1.30146 0.27920 V22M TOT/SRF= -0.53023 0.06379 V21 TOT/SRF= -2.82614 -0.53489 V21M TOT/SRF= -0.81849 0.01567 0.68549 -0.53023 -2.82614 3.80922 0.00000 0.00000 -0.53023 -1.91744 -0.81849 0.00000 -2.84675 0.00000 -2.82614 -0.81849 1.23195 0.00000 0.00000 -0.96247 MAIN DIRECTIONS OF THE EFG -0.8945 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49466 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.583630640 -1.007025777 -5.492069756 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.823734549 -53.742761643 21.337756399 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.734601414 26.959995614 42.876492658 37.018849637 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457109E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457109E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187570E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187570E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233698E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233698E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193006E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193006E-03 :DEN : DENSITY INTEGRAL = -30184.32813749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89887 v5,v5c,v5x -1.82709 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22120 -0.29032 -0.93089 v5,v5c,v5x -1.22120 -0.29032 -0.93089 :VZERX:v0,v0c,v0x -1.87917 -0.96768 -0.91149 v5,v5c,v5x -1.87917 -0.96768 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228159 -4.0226204 -4.0224441 -4.0222624 -2.1128529 :EIG00006: -2.1119352 -2.1118375 -2.1106631 -2.1007975 -2.1005598 :EIG00011: -2.0997118 -2.0994703 -2.0968599 -2.0963045 -2.0952603 :EIG00016: -2.0949578 -1.6364052 -1.6317664 -1.6276865 -1.6244097 :EIG00021: -0.7223338 -0.6818240 -0.6774807 -0.6646650 -0.6567352 :EIG00026: -0.6532355 -0.6304303 -0.6301326 -0.6256493 -0.6224012 :EIG00031: -0.6103537 -0.6081091 -0.4457111 -0.4410460 -0.4370610 :EIG00036: -0.4338232 -0.4214672 -0.4150783 -0.4123289 -0.4095093 :EIG00041: -0.4072639 -0.3813915 -0.3613175 -0.3586907 0.2400207 :EIG00046: 0.2598048 0.2707390 0.2765219 0.3163139 0.3192705 :EIG00051: 0.3225889 0.3490317 0.3503275 0.3521310 0.3617436 :EIG00056: 0.3690252 0.3768633 0.3775955 0.3837164 0.3847373 :EIG00061: 0.3889987 0.3955423 0.4069042 0.4268243 0.4323859 :EIG00066: 0.4506083 0.4594125 0.4722034 0.4788158 0.4810437 :EIG00071: 0.4988737 0.5094728 0.5147820 0.5162979 0.5196423 :EIG00076: 0.5271491 0.5412485 0.5505198 0.5530062 0.5584452 :EIG00081: 0.7171316 0.7287128 0.7309436 0.7435651 0.8044551 :EIG00086: 0.8048082 0.8208695 0.8295013 0.8368771 0.8404038 :EIG00091: 0.8506190 0.8517503 0.8999812 0.9051642 0.9069765 :EIG00096: 0.9136818 0.9151420 0.9201428 0.9217749 0.9252149 :EIG00101: 0.9291553 0.9310019 0.9320447 0.9330829 0.9341280 :EIG00106: 0.9373815 0.9387152 0.9388148 0.9393766 0.9406063 :EIG00111: 0.9432491 0.9444246 0.9454624 0.9481725 0.9486246 :EIG00116: 0.9499478 0.9513892 0.9527195 0.9547153 0.9553519 :EIG00121: 0.9561125 0.9590692 0.9596518 0.9621357 0.9710857 :EIG00126: 0.9937556 1.0072527 1.0137373 1.0160006 1.0207241 :EIG00131: 1.0486431 1.0757731 1.0829950 1.0982480 1.0992457 :EIG00136: 1.1002793 1.1064275 1.1133862 1.1190874 1.1341462 :EIG00141: 1.1368213 1.1606439 1.1944178 1.1991591 1.2131356 :EIG00146: 1.2256991 1.2283602 1.2356035 1.2440933 1.3783308 :EIG00151: 1.4538395 1.4624946 1.5237393 1.5531725 1.5910432 :EIG00156: 1.6539074 1.6833414 1.6872860 1.6936195 1.7096618 :EIG00161: 1.7201160 1.7325425 1.7492327 1.7607462 1.7721048 :EIG00166: 1.7729924 1.7886909 1.8136537 1.8147264 1.8312763 :EIG00171: 1.8375864 1.8764921 1.8909653 1.9086202 1.9132147 :EIG00176: 1.9480152 1.9626998 1.9673367 1.9979941 2.0056816 :EIG00181: 2.0506848 2.0674157 2.0757640 2.1087277 2.1123491 :EIG00186: 2.1399540 2.1451809 2.1517883 2.1595860 2.2357782 :EIG00191: 2.2456641 2.2484972 2.2676461 2.2740178 2.2902284 :EIG00196: 2.3013226 2.3063187 2.3248729 2.3275334 2.4013315 :EIG00201: 2.4089766 2.4188606 2.4373576 2.4658294 2.4814194 :EIG00206: 2.4942567 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4094 0.0330 1.9981 1.9986 1.9984 0.5212 0.4247 0.5002 0.3745 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3483 0.1517 0.3665 2.3589 0.6603 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11518 -1.22543 0.18945 -1.30463 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7469 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4552 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92199 9.28263 1.90336 3.01864 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8931 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40590 -0.22454 -0.75811 3.16401 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636588 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48025 -0.60803 -1.50261 1.02236 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.924910 :SUM : SUM OF EIGENVALUES = -85.007846169 :XSUM : SUM OF EIGENVALUES = -118.372325131 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005787974 Phidc= 30.5091535789 Eimp-TrlogGimp= -2.93304004984 Tr(Sigma*G)/2-Phidc= -19.4085747815 = 16.833709345 sum_i Sigma_oo(i)*n(i)/2= 17.4422735957 *n/2= 17.5284035395 :EORB -5.70601624124 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076959111 Ry :2S 001: 2S -43.154857232 Ry :2PP001: 2P* -36.189538112 Ry :2P 001: 2P -35.667880473 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.423349941 0.330173625 -0.264972734 0.000000000 :1S 002: 1S -2844.592440535 Ry :2S 002: 2S -451.578061980 Ry :2PP002: 2P* -425.792167767 Ry :2P 002: 2P -395.426892220 Ry :3S 002: 3S -95.583446849 Ry :3PP002: 3P* -84.717461938 Ry :3P 002: 3P -78.798983306 Ry :3DD002: 3D* -59.777162771 Ry :3D 002: 3D -58.511008289 Ry :4S 002: 4S -18.288264274 Ry :4PP002: 4P* -14.291330337 Ry :4P 002: 4P -13.033420773 Ry :4DD002: 4D* -6.484664444 Ry :4D 002: 4D -6.266493185 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.404343191 31.255997319 -16.629195661 0.000000000 :1S 003: 1S -36.456918158 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.144892767 -15.819462796 -28.328629932 -25.300899665 :1S 004: 1S -36.455211394 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215143 0.000000 9866.113987 9983.329130 :RTO002: 2 491.758180 0.000000 537553.463136 538045.221316 :RTO003: 3 14.967741 0.000000 304.062642 319.030383 :RTO004: 4 14.962545 0.000000 304.064465 319.027009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2428506 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5312589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229061 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418441 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91959 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3200380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227984 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418751 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000749 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000376 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0008090 for atom 1 spin 1) 0.0001930 :BIG check (qbig,qrms,qtot) 0.270D-03 0.257D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51016 DISTAN 1.279E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 5.233E-04 % Step History 1 1.1388E-01 9.4595E+00 4.7146E-01 1.0000E+00 2 8.3516E-02 8.7520E-01 6.6183E-02 1.0000E+00 3 7.4611E-02 1.2364E-01 5.8506E-02 7.4698E-01 4 8.6863E-02 5.0067E+00 6.2349E-01 1.0000E+00 5 6.8842E-02 2.5108E-01 5.2277E-02 1.0000E+00 6 7.3953E-02 2.6902E+00 7.2503E-02 1.0000E+00 7 5.6941E-02 4.9052E-01 4.0751E-02 1.0000E+00 8 5.9761E-02 4.9052E-01 4.1577E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 91 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.001273E+00 0.000000E+00 -3.625983E-01 7.717294E+00 9.726092E+00 0.000000E+00 2 3.770253E-02 0.000000E+00 3.574592E-01 2.299191E-01 2.164573E-01 0.000000E+00 3 1.027063E-02 0.000000E+00 3.854996E-01 4.249242E-02 9.183702E-02 0.000000E+00 4 7.295469E-04 0.000000E+00 3.204452E-01 5.485940E-03 8.282690E-03 0.000000E+00 5 1.612536E-04 0.000000E+00 3.441766E-01 3.893276E-03 6.426192E-03 0.000000E+00 6 -4.453102E-05 0.000000E+00 3.387195E-01 5.946458E-04 7.201990E-04 0.000000E+00 7 5.828187E-06 0.000000E+00 3.137344E-01 2.901314E-04 2.661115E-04 0.000000E+00 8 1.157202E-05 0.000000E+00 3.526738E-01 3.044385E-05 2.795509E-05 0.000000E+00 :INFO : / 0.236D+01 0.386D+01 :INFO : Ratio Explained 6.392E-07 Expected diagonalization 3.8051E-05 2.5000E-04 :INFO : Singular value 9.902E+00 Weight 1.000E+00 Projections 9.366E-04 -9.260E-04 :INFO : Singular value 2.348E-01 Weight 1.000E+00 Projections -2.565E-05 2.364E-04 :INFO : Singular value 8.591E-02 Weight 1.000E+00 Projections -5.606E-05 3.375E-05 :INFO : Singular value 1.029E-02 Weight 9.994E-01 Projections -1.081E-03 -4.717E-04 :INFO : Singular value 5.337E-03 Weight 9.978E-01 Projections 1.584E-03 -8.179E-04 :INFO : Singular value 7.144E-04 Weight 8.909E-01 Projections 2.055E-04 -3.171E-04 :INFO : Singular value 2.534E-04 Weight 5.068E-01 Projections 1.192E-04 -1.809E-03 :INFO : Singular value 2.776E-05 Weight 1.218E-02 Projections 7.526E-04 4.332E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 175.44 2.069E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 174.64 1.956E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.456D-01 0.200D+00 0.896D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 2.97 RED 2.561 PRED 0.042 NEXT 0.017 COND 1.23E+00 :INFOA : Angle MSEC to MSR1 Full 1.04 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.210E-04 |PRATT|= 1.712E-03 ANGLE= 7.3 DEGREES :DIRQ : |MSR1|= 2.166E-04 |PRATT|= 1.915E-03 ANGLE= 43.8 DEGREES :DIR : |MSR1|= 3.095E-04 |PRATT|= 2.569E-03 ANGLE= 31.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.046 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3203455 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228068 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418666 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78105172 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.797 -0.677 -5.757 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.487 4.709 0.000 partial forces :FOR004: 4.ATOM 21.750 11.141 14.548 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.757 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.709 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.141 14.548 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.757042490 0.000000000 -0.676852152 partial forces :FGL003: 3.ATOM 4.708560738 0.000000000 -22.486764324 partial forces :FGL004: 4.ATOM 11.140532818 14.547862726 11.717949972 partial forces ------- LaVO3.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24377E+00 :EFG001: EFG = 1.99951 *10**21 V / m**2 V20 TOT/SRF= -1.14009 -0.02557 V22 TOT/SRF= 0.46314 0.00618 V22M TOT/SRF= -1.25829 -0.04717 V21 TOT/SRF= -0.43003 -0.00652 V21M TOT/SRF= -0.55002 -0.00487 1.12137 -1.25829 -0.43003 1.99951 0.00000 0.00000 -1.25829 0.19509 -0.55002 0.00000 -0.23391 0.00000 -0.43003 -0.55002 -1.31646 0.00000 0.00000 -1.76560 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76603 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41537 *10**21 V / m**2 V20 TOT/SRF= 2.61613 0.00735 V22 TOT/SRF= -3.41741 -0.01249 V22M TOT/SRF= 9.29673 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92783 9.29673 0.00000 -11.41537 0.00000 0.00000 9.29673 1.90699 0.00000 0.00000 8.39452 0.00000 0.00000 0.00000 3.02084 0.00000 0.00000 3.02084 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96489 *10**21 V / m**2 V20 TOT/SRF= 3.43369 0.62773 V22 TOT/SRF= -0.70798 0.09526 V22M TOT/SRF= -0.30532 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69043 -0.30532 0.00000 -2.75346 0.00000 0.00000 -0.30532 -1.27446 0.00000 0.00000 -1.21143 0.00000 0.00000 0.00000 3.96489 0.00000 0.00000 3.96489 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38892 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81008 *10**21 V / m**2 V20 TOT/SRF= 1.06709 0.16535 V22 TOT/SRF= 1.30179 0.27922 V22M TOT/SRF= -0.53015 0.06379 V21 TOT/SRF= -2.82680 -0.53492 V21M TOT/SRF= -0.81840 0.01567 0.68570 -0.53015 -2.82680 3.81008 0.00000 0.00000 -0.53015 -1.91787 -0.81840 0.00000 -2.84707 0.00000 -2.82680 -0.81840 1.23216 0.00000 0.00000 -0.96301 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49449 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.590039080 -1.008039965 -5.498399071 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.836367635 -53.757872216 21.333930628 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.750628478 26.967445732 42.888910989 37.026200984 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457108E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457108E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187629E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187629E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233588E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233588E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192900E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192900E-03 :DEN : DENSITY INTEGRAL = -30184.32934233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92824 -0.92824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82711 -0.92824 -0.89887 v5,v5c,v5x -1.82711 -0.92824 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87919 -0.96769 -0.91149 v5,v5c,v5x -1.87919 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 198 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 202 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228600 -4.0226645 -4.0224882 -4.0223065 -2.1128934 :EIG00006: -2.1119758 -2.1118781 -2.1107037 -2.1008395 -2.1006017 :EIG00011: -2.0997538 -2.0995123 -2.0969024 -2.0963470 -2.0953028 :EIG00016: -2.0950003 -1.6363858 -1.6317469 -1.6276669 -1.6243900 :EIG00021: -0.7223291 -0.6818210 -0.6774773 -0.6646605 -0.6567316 :EIG00026: -0.6532317 -0.6304274 -0.6301300 -0.6256471 -0.6223989 :EIG00031: -0.6103526 -0.6081079 -0.4456953 -0.4410295 -0.4370439 :EIG00036: -0.4338060 -0.4214489 -0.4150618 -0.4123123 -0.4094929 :EIG00041: -0.4072485 -0.3813774 -0.3613034 -0.3586763 0.2400173 :EIG00046: 0.2598004 0.2707408 0.2765161 0.3163033 0.3192603 :EIG00051: 0.3225785 0.3490329 0.3503301 0.3521327 0.3617444 :EIG00056: 0.3690261 0.3768638 0.3775951 0.3837155 0.3847373 :EIG00061: 0.3889993 0.3955440 0.4069076 0.4268241 0.4323828 :EIG00066: 0.4506104 0.4594164 0.4722073 0.4788197 0.4810475 :EIG00071: 0.4988778 0.5094768 0.5147855 0.5162994 0.5196430 :EIG00076: 0.5271521 0.5412519 0.5505221 0.5530078 0.5584464 :EIG00081: 0.7171067 0.7286855 0.7309166 0.7435360 0.8044293 :EIG00086: 0.8047814 0.8208443 0.8294730 0.8368471 0.8403742 :EIG00091: 0.8505958 0.8517237 0.8999606 0.9051328 0.9069553 :EIG00096: 0.9136920 0.9151475 0.9201626 0.9217917 0.9252337 :EIG00101: 0.9291661 0.9310112 0.9320489 0.9331018 0.9341480 :EIG00106: 0.9374009 0.9387317 0.9388321 0.9393950 0.9406263 :EIG00111: 0.9432595 0.9444426 0.9454813 0.9481916 0.9486428 :EIG00116: 0.9499676 0.9514074 0.9527399 0.9547347 0.9553714 :EIG00121: 0.9561320 0.9590871 0.9596717 0.9621556 0.9711031 :EIG00126: 0.9937698 1.0072285 1.0137488 1.0160136 1.0207342 :EIG00131: 1.0486574 1.0757639 1.0830001 1.0982420 1.0992423 :EIG00136: 1.1002770 1.1064318 1.1133903 1.1190964 1.1341365 :EIG00141: 1.1368199 1.1606497 1.1944332 1.1991750 1.2131480 :EIG00146: 1.2257116 1.2283719 1.2356157 1.2441084 1.3783373 :EIG00151: 1.4538471 1.4625033 1.5237476 1.5531794 1.5910504 :EIG00156: 1.6539029 1.6833451 1.6872939 1.6936277 1.7096631 :EIG00161: 1.7201164 1.7325506 1.7492406 1.7607470 1.7721029 :EIG00166: 1.7729953 1.7886917 1.8136596 1.8147317 1.8312775 :EIG00171: 1.8375898 1.8764963 1.8909699 1.9086249 1.9132147 :EIG00176: 1.9480210 1.9627016 1.9673398 1.9979998 2.0056861 :EIG00181: 2.0506865 2.0674174 2.0757702 2.1087284 2.1123473 :EIG00186: 2.1399637 2.1451803 2.1517898 2.1595892 2.2357854 :EIG00191: 2.2456717 2.2485025 2.2676507 2.2740244 2.2902347 :EIG00196: 2.3013280 2.3063243 2.3248788 2.3275409 2.4013356 :EIG00201: 2.4089804 2.4188651 2.4373604 2.4658380 2.4814226 :EIG00206: 2.4942614 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531458 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4096 0.0330 1.9981 1.9986 1.9984 0.5213 0.4247 0.5002 0.3745 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3478 0.1517 0.3667 2.3591 0.6603 0.0280 0.3996 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11526 -1.22556 0.18949 -1.30475 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7469 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4552 0.2946 0.4584 0.3629 0.4339 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92194 9.28260 1.90332 3.01862 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8931 0.4085 0.0114 0.6076 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40633 -0.22451 -0.75868 3.16501 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636579 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3879 3.8930 0.4115 0.0114 0.6099 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48051 -0.60799 -1.50310 1.02260 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.925469 :SUM : SUM OF EIGENVALUES = -85.008339387 :XSUM : SUM OF EIGENVALUES = -118.373506278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005787974 Phidc= 30.5091535789 Eimp-TrlogGimp= -2.93304004984 Tr(Sigma*G)/2-Phidc= -19.4085747815 = 16.833709345 sum_i Sigma_oo(i)*n(i)/2= 17.4422735957 *n/2= 17.5284035395 :EORB -5.70601624124 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077008057 Ry :2S 001: 2S -43.154911616 Ry :2PP001: 2P* -36.189592017 Ry :2P 001: 2P -35.667934408 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.421926459 0.331648585 -0.260827822 0.000000000 :1S 002: 1S -2844.592414276 Ry :2S 002: 2S -451.578037105 Ry :2PP002: 2P* -425.792142651 Ry :2P 002: 2P -395.426867192 Ry :3S 002: 3S -95.583423514 Ry :3PP002: 3P* -84.717438524 Ry :3P 002: 3P -78.798959966 Ry :3DD002: 3D* -59.777139260 Ry :3D 002: 3D -58.510984803 Ry :4S 002: 4S -18.288242055 Ry :4PP002: 4P* -14.291308130 Ry :4P 002: 4P -13.033398594 Ry :4DD002: 4D* -6.484642356 Ry :4D 002: 4D -6.266471112 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.412919921 31.267516472 -16.625802568 0.000000000 :1S 003: 1S -36.456921198 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.156731166 -15.825068252 -28.337889369 -25.306279086 :1S 004: 1S -36.455213605 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215298 0.000000 9866.113932 9983.329230 :RTO002: 2 491.757379 0.000000 537553.462774 538045.220153 :RTO003: 3 14.967714 0.000000 304.062647 319.030360 :RTO004: 4 14.962493 0.000000 304.064468 319.026960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2427773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5314580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228782 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418388 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92011 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3203455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228068 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418666 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000496 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000342 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000218 :DIS : CHARGE DISTANCE ( 0.0005689 for atom 1 spin 1) 0.0001393 :BIG check (qbig,qrms,qtot) 0.190D-03 0.181D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51023 DISTAN 9.050E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.680E-04 % Step History 1 8.3516E-02 8.7520E-01 6.6183E-02 1.0000E+00 2 7.4611E-02 1.2364E-01 5.8506E-02 7.4698E-01 3 8.6863E-02 5.0067E+00 6.2349E-01 1.0000E+00 4 6.8842E-02 2.5108E-01 5.2277E-02 1.0000E+00 5 7.3953E-02 2.6902E+00 7.2503E-02 1.0000E+00 6 5.6941E-02 4.9052E-01 4.0751E-02 1.0000E+00 7 5.9761E-02 2.5605E+00 4.1577E-02 1.0000E+00 8 4.5602E-02 2.5605E+00 1.6742E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 92 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.541151E+00 0.000000E+00 3.555084E-01 7.365292E+00 9.911994E+00 0.000000E+00 2 4.764415E-02 0.000000E+00 3.756042E-01 5.750199E-01 6.012151E-01 0.000000E+00 3 2.181667E-02 0.000000E+00 3.148911E-01 4.812446E-02 8.553724E-02 0.000000E+00 4 8.973916E-04 0.000000E+00 3.450684E-01 9.282197E-03 1.007187E-02 0.000000E+00 5 1.678216E-04 0.000000E+00 3.306831E-01 1.573395E-03 2.004374E-03 0.000000E+00 6 5.818069E-05 0.000000E+00 1.938205E-01 4.801989E-04 5.934384E-04 0.000000E+00 7 9.770598E-06 0.000000E+00 3.509542E-01 1.793805E-04 2.536377E-04 0.000000E+00 8 -1.732777E-05 0.000000E+00 3.451976E-01 4.824194E-05 5.796837E-05 0.000000E+00 :INFO : / 0.252D+01 0.290D+01 :INFO : Ratio Explained 5.364E-07 Expected diagonalization 7.8713E-05 2.5000E-04 :INFO : Singular value 9.917E+00 Weight 1.000E+00 Projections -1.175E-03 6.704E-04 :INFO : Singular value 6.027E-01 Weight 1.000E+00 Projections -7.536E-04 -6.573E-06 :INFO : Singular value 8.530E-02 Weight 1.000E+00 Projections 4.529E-04 1.512E-04 :INFO : Singular value 1.011E-02 Weight 9.994E-01 Projections 1.413E-03 -8.900E-04 :INFO : Singular value 2.005E-03 Weight 9.847E-01 Projections -5.494E-06 -6.616E-04 :INFO : Singular value 5.918E-04 Weight 8.486E-01 Projections 9.433E-05 2.118E-03 :INFO : Singular value 2.544E-04 Weight 5.087E-01 Projections 7.664E-05 1.310E-03 :INFO : Singular value 5.767E-05 Weight 5.053E-02 Projections 1.945E-03 2.132E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 21.59 2.176E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 50.16 1.701E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.39 :INFO : Bounds 0.454D-01 0.200D+00 0.317D+01 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 3.00 RED 0.705 PRED 0.017 NEXT 0.047 COND 1.21E+00 :INFOA : Angle MSEC to MSR1 Full 0.74 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.460E-04 |PRATT|= 1.226E-03 ANGLE= 7.1 DEGREES :DIRQ : |MSR1|= 5.192E-04 |PRATT|= 1.347E-03 ANGLE= 44.2 DEGREES :DIR : |MSR1|= 7.535E-04 |PRATT|= 1.821E-03 ANGLE= 31.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.045 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3211276 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228135 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418428 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365807 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78063916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.799 -0.676 -5.759 0.000 partial forces :FOR003: 3.ATOM 22.978 -22.490 4.708 0.000 partial forces :FOR004: 4.ATOM 21.754 11.142 14.551 11.720 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.759 0.000 -0.676 partial forces :FCA003: 3.ATOM 4.708 0.000 -22.490 partial forces :FCA004: 4.ATOM 11.142 14.551 11.720 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.759226893 0.000000000 -0.676391380 partial forces :FGL003: 3.ATOM 4.708128060 0.000000000 -22.490355744 partial forces :FGL004: 4.ATOM 11.142377480 14.551021620 11.719921898 partial forces ------- LaVO3.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24373E+00 :EFG001: EFG = 1.99897 *10**21 V / m**2 V20 TOT/SRF= -1.13982 -0.02557 V22 TOT/SRF= 0.46304 0.00617 V22M TOT/SRF= -1.25792 -0.04716 V21 TOT/SRF= -0.42992 -0.00652 V21M TOT/SRF= -0.54991 -0.00487 1.12112 -1.25792 -0.42992 1.99897 0.00000 0.00000 -1.25792 0.19504 -0.54991 0.00000 -0.23380 0.00000 -0.42992 -0.54991 -1.31615 0.00000 0.00000 -1.76517 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76608 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28855E+00 :EFG002: EFG = -11.41529 *10**21 V / m**2 V20 TOT/SRF= 2.61609 0.00735 V22 TOT/SRF= -3.41744 -0.01249 V22M TOT/SRF= 9.29667 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92784 9.29667 0.00000 -11.41529 0.00000 0.00000 9.29667 1.90704 0.00000 0.00000 8.39450 0.00000 0.00000 0.00000 3.02080 0.00000 0.00000 3.02080 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71651E+00 :EFG003: EFG = 3.96690 *10**21 V / m**2 V20 TOT/SRF= 3.43544 0.62780 V22 TOT/SRF= -0.70782 0.09526 V22M TOT/SRF= -0.30525 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69127 -0.30525 0.00000 -2.75428 0.00000 0.00000 -0.30525 -1.27563 0.00000 0.00000 -1.21262 0.00000 0.00000 0.00000 3.96690 0.00000 0.00000 3.96690 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38863 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81209 *10**21 V / m**2 V20 TOT/SRF= 1.06751 0.16537 V22 TOT/SRF= 1.30253 0.27925 V22M TOT/SRF= -0.53004 0.06379 V21 TOT/SRF= -2.82834 -0.53499 V21M TOT/SRF= -0.81825 0.01568 0.68621 -0.53004 -2.82834 3.81209 0.00000 0.00000 -0.53004 -1.91886 -0.81825 0.00000 -0.96419 0.00000 -2.82834 -0.81825 1.23265 0.00000 0.00000 -2.84790 MAIN DIRECTIONS OF THE EFG -0.8946 -0.7953 0.6972 -0.0600 1.0000 1.0000 1.0000 -0.6515 0.6838 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49414 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.565168478 -0.999024351 -5.474764884 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.851689856 -53.779518588 21.320914607 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.774429443 26.980719652 42.907209681 37.035673565 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457100E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457100E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187784E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187784E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233406E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233406E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192711E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192711E-03 :DEN : DENSITY INTEGRAL = -30184.33018546 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92826 -0.92826 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82714 -0.92826 -0.89888 v5,v5c,v5x -1.82714 -0.92826 -0.89888 :VZERY:v0,v0c,v0x -1.22127 -0.29036 -0.93090 v5,v5c,v5x -1.22127 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87923 -0.96772 -0.91150 v5,v5c,v5x -1.87923 -0.96772 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1640 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 190 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229585 -4.0227630 -4.0225867 -4.0224051 -2.1129837 :EIG00006: -2.1120662 -2.1119686 -2.1107944 -2.1009330 -2.1006951 :EIG00011: -2.0998474 -2.0996061 -2.0969969 -2.0964416 -2.0953976 :EIG00016: -2.0950952 -1.6363465 -1.6317075 -1.6276273 -1.6243504 :EIG00021: -0.7223163 -0.6818131 -0.6774687 -0.6646494 -0.6567239 :EIG00026: -0.6532231 -0.6304185 -0.6301219 -0.6256420 -0.6223914 :EIG00031: -0.6103497 -0.6081018 -0.4456619 -0.4409953 -0.4370086 :EIG00036: -0.4337703 -0.4214111 -0.4150279 -0.4122776 -0.4094590 :EIG00041: -0.4072167 -0.3813475 -0.3612737 -0.3586462 0.2400118 :EIG00046: 0.2597935 0.2707472 0.2765034 0.3162804 0.3192403 :EIG00051: 0.3225580 0.3490378 0.3503376 0.3521392 0.3617482 :EIG00056: 0.3690289 0.3768654 0.3775951 0.3837149 0.3847392 :EIG00061: 0.3890028 0.3955495 0.4069168 0.4268232 0.4323758 :EIG00066: 0.4506158 0.4594258 0.4722170 0.4788281 0.4810576 :EIG00071: 0.4988878 0.5094870 0.5147940 0.5163056 0.5196476 :EIG00076: 0.5271616 0.5412615 0.5505289 0.5530129 0.5584510 :EIG00081: 0.7170518 0.7286251 0.7308571 0.7434717 0.8043718 :EIG00086: 0.8047222 0.8207878 0.8294105 0.8367803 0.8403083 :EIG00091: 0.8505438 0.8516650 0.8999141 0.9050632 0.9069069 :EIG00096: 0.9137121 0.9151568 0.9202012 0.9218237 0.9252703 :EIG00101: 0.9291849 0.9310271 0.9320551 0.9331380 0.9341862 :EIG00106: 0.9374382 0.9387629 0.9388648 0.9394300 0.9406649 :EIG00111: 0.9432777 0.9444765 0.9455172 0.9482280 0.9486775 :EIG00116: 0.9500058 0.9514423 0.9527789 0.9547719 0.9554086 :EIG00121: 0.9561693 0.9591213 0.9597100 0.9621939 0.9711378 :EIG00126: 0.9937982 1.0071743 1.0137730 1.0160411 1.0207562 :EIG00131: 1.0486883 1.0757426 1.0830112 1.0982277 1.0992345 :EIG00136: 1.1002724 1.1064412 1.1133988 1.1191160 1.1341143 :EIG00141: 1.1368167 1.1606618 1.1944661 1.1992090 1.2131754 :EIG00146: 1.2257390 1.2283974 1.2356422 1.2441407 1.3783525 :EIG00151: 1.4538644 1.4625234 1.5237664 1.5531954 1.5910671 :EIG00156: 1.6538940 1.6833540 1.6873125 1.6936463 1.7096669 :EIG00161: 1.7201184 1.7325692 1.7492587 1.7607499 1.7721002 :EIG00166: 1.7730025 1.7886943 1.8136734 1.8147440 1.8312812 :EIG00171: 1.8375979 1.8765062 1.8909802 1.9086350 1.9132159 :EIG00176: 1.9480347 1.9627066 1.9673478 1.9980139 2.0056977 :EIG00181: 2.0506913 2.0674219 2.0757844 2.1087307 2.1123440 :EIG00186: 2.1399854 2.1451797 2.1517937 2.1595969 2.2358020 :EIG00191: 2.2456886 2.2485152 2.2676615 2.2740393 2.2902494 :EIG00196: 2.3013409 2.3063374 2.3248930 2.3275586 2.4013457 :EIG00201: 2.4089898 2.4188760 2.4373677 2.4658579 2.4814316 :EIG00206: 2.4942727 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4100 0.0330 1.9981 1.9986 1.9984 0.5214 0.4248 0.5003 0.3746 0.5889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3666 2.3595 0.6603 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11536 -1.22587 0.18969 -1.30506 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724343 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4584 0.3628 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92175 9.28258 1.90337 3.01838 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3934 3.8931 0.4084 0.0114 0.6076 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40729 -0.22444 -0.75995 3.16724 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636571 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48106 -0.60788 -1.50417 1.02311 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.926706 :SUM : SUM OF EIGENVALUES = -85.009389944 :XSUM : SUM OF EIGENVALUES = -118.375965419 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005787974 Phidc= 30.5091535789 Eimp-TrlogGimp= -2.93304004984 Tr(Sigma*G)/2-Phidc= -19.4085747815 = 16.833709345 sum_i Sigma_oo(i)*n(i)/2= 17.4422735957 *n/2= 17.5284035395 :EORB -5.70601624124 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077115563 Ry :2S 001: 2S -43.155033459 Ry :2PP001: 2P* -36.189712562 Ry :2P 001: 2P -35.668055037 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.430521145 0.325510594 -0.281764635 0.000000000 :1S 002: 1S -2844.592368312 Ry :2S 002: 2S -451.577993771 Ry :2PP002: 2P* -425.792098856 Ry :2P 002: 2P -395.426823564 Ry :3S 002: 3S -95.583382719 Ry :3PP002: 3P* -84.717397604 Ry :3P 002: 3P -78.798919148 Ry :3DD002: 3D* -59.777098204 Ry :3D 002: 3D -58.510943787 Ry :4S 002: 4S -18.288201696 Ry :4PP002: 4P* -14.291267679 Ry :4P 002: 4P -13.033358053 Ry :4DD002: 4D* -6.484601660 Ry :4D 002: 4D -6.266430393 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.430865438 31.292438108 -16.617146051 0.000000000 :1S 003: 1S -36.456933479 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.182287558 -15.837889592 -28.357840392 -25.317483091 :1S 004: 1S -36.455214119 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216079 0.000000 9866.113780 9983.329859 :RTO002: 2 491.755629 0.000000 537553.462408 538045.218037 :RTO003: 3 14.967722 0.000000 304.062658 319.030380 :RTO004: 4 14.962594 0.000000 304.064471 319.027065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2426004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319020 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228127 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418371 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365714 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92138 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3211276 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228135 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418428 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365807 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000237 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000072 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0000237 for atom 1 spin 1) 0.0000129 :BIG check (qbig,qrms,qtot) 0.789D-05 0.101D-04 0.129D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51041 DISTAN 2.828E-04 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 2.253E-05 % Step History 1 7.4611E-02 1.2364E-01 5.8506E-02 7.4698E-01 2 8.6863E-02 5.0067E+00 6.2349E-01 1.0000E+00 3 6.8842E-02 2.5108E-01 5.2277E-02 1.0000E+00 4 7.3953E-02 2.6902E+00 7.2503E-02 1.0000E+00 5 5.6941E-02 4.9052E-01 4.0751E-02 1.0000E+00 6 5.9761E-02 2.5605E+00 4.1577E-02 1.0000E+00 7 4.5602E-02 7.0511E-01 1.6742E-02 1.0000E+00 8 4.5389E-02 7.0511E-01 4.7346E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 93 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.852198E+00 0.000000E+00 3.736851E-01 7.620916E+00 1.046523E+01 0.000000E+00 2 1.426577E-01 0.000000E+00 5.561265E-01 3.048001E-01 4.417596E-01 0.000000E+00 3 6.227314E-03 0.000000E+00 3.446732E-01 6.686732E-02 8.660990E-02 0.000000E+00 4 1.031228E-03 0.000000E+00 3.259419E-01 6.762771E-03 7.804104E-03 0.000000E+00 5 7.097564E-05 0.000000E+00 3.542619E-01 3.515197E-04 1.136066E-05 0.000000E+00 6 1.706582E-05 5.966581E-06 3.239769E-01 2.130077E-04 9.496686E-05 0.000000E+00 7 1.706582E-05 -5.966581E-06 3.600116E-01 9.735064E-06 3.100652E-04 0.000000E+00 8 -5.500272E-07 0.000000E+00 3.635417E-01 7.992837E-05 4.004538E-04 0.000000E+00 :INFO : / 0.229D+01 0.267D+01 :INFO : Ratio Explained 3.317E-07 Expected diagonalization 1.3442E-05 2.5000E-04 :INFO : Singular value 1.047E+01 Weight 1.000E+00 Projections 1.169E-03 5.749E-06 :INFO : Singular value 4.433E-01 Weight 1.000E+00 Projections -1.225E-04 -2.019E-05 :INFO : Singular value 8.629E-02 Weight 1.000E+00 Projections -2.137E-04 -7.006E-06 :INFO : Singular value 7.818E-03 Weight 9.990E-01 Projections 1.251E-04 -2.105E-04 :INFO : Singular value 4.055E-04 Weight 7.246E-01 Projections 1.542E-04 -3.677E-04 :INFO : Singular value 3.085E-04 Weight 6.036E-01 Projections -2.481E-04 1.611E-03 :INFO : Singular value 9.422E-05 Weight 1.244E-01 Projections -1.845E-04 -2.594E-04 :INFO : Singular value 1.134E-05 Weight 2.055E-03 Projections -1.132E-03 -1.780E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 74.73 6.181E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 83.91 1.086E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.78 :INFO : Bounds 0.566D-01 0.200D+00 0.174D+00 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 3.24 RED 0.049 PRED 0.047 NEXT 0.861 COND 1.31E+00 :INFOA : Angle MSEC to MSR1 Full 13.79 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.541E-06 |PRATT|= 4.129E-05 ANGLE= 63.9 DEGREES :DIRQ : |MSR1|= 1.872E-05 |PRATT|= 8.247E-05 ANGLE= 64.9 DEGREES :DIR : |MSR1|= 2.101E-05 |PRATT|= 9.223E-05 ANGLE= 64.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.057 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3211508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5318988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418417 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365811 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77973413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.796 -0.674 -5.757 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.487 4.704 0.000 partial forces :FOR004: 4.ATOM 21.752 11.143 14.549 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.757 0.000 -0.674 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.143 14.549 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756529519 0.000000000 -0.673513757 partial forces :FGL003: 3.ATOM 4.703768556 0.000000000 -22.487080480 partial forces :FGL004: 4.ATOM 11.142830060 14.549369289 11.718190474 partial forces ------- LaVO3.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99909 *10**21 V / m**2 V20 TOT/SRF= -1.13988 -0.02557 V22 TOT/SRF= 0.46306 0.00617 V22M TOT/SRF= -1.25800 -0.04716 V21 TOT/SRF= -0.42995 -0.00652 V21M TOT/SRF= -0.54992 -0.00487 1.12117 -1.25800 -0.42995 1.99909 0.00000 0.00000 -1.25800 0.19505 -0.54992 0.00000 -0.23383 0.00000 -0.42995 -0.54992 -1.31622 0.00000 0.00000 -1.76526 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76606 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28855E+00 :EFG002: EFG = -11.41529 *10**21 V / m**2 V20 TOT/SRF= 2.61608 0.00735 V22 TOT/SRF= -3.41744 -0.01249 V22M TOT/SRF= 9.29667 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92784 9.29667 0.00000 -11.41529 0.00000 0.00000 9.29667 1.90705 0.00000 0.00000 8.39450 0.00000 0.00000 0.00000 3.02079 0.00000 0.00000 3.02079 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71651E+00 :EFG003: EFG = 3.96689 *10**21 V / m**2 V20 TOT/SRF= 3.43543 0.62780 V22 TOT/SRF= -0.70785 0.09526 V22M TOT/SRF= -0.30527 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69129 -0.30527 0.00000 -2.75431 0.00000 0.00000 -0.30527 -1.27560 0.00000 0.00000 -1.21258 0.00000 0.00000 0.00000 3.96689 0.00000 0.00000 3.96689 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38865 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81210 *10**21 V / m**2 V20 TOT/SRF= 1.06750 0.16537 V22 TOT/SRF= 1.30253 0.27925 V22M TOT/SRF= -0.53006 0.06379 V21 TOT/SRF= -2.82834 -0.53499 V21M TOT/SRF= -0.81826 0.01568 0.68621 -0.53006 -2.82834 3.81210 0.00000 0.00000 -0.53006 -1.91885 -0.81826 0.00000 -2.84792 0.00000 -2.82834 -0.81826 1.23264 0.00000 0.00000 -0.96418 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7953 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49415 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.548354702 -0.997193912 -5.458007347 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.845692826 -53.773586550 21.319605251 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.768442432 26.978687638 42.902523224 37.032435508 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457098E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457098E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187789E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187789E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233439E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233439E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192740E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192740E-03 :DEN : DENSITY INTEGRAL = -30184.32938396 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92827 -0.92827 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82714 -0.92827 -0.89888 v5,v5c,v5x -1.82714 -0.92827 -0.89888 :VZERY:v0,v0c,v0x -1.22127 -0.29036 -0.93090 v5,v5c,v5x -1.22127 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87923 -0.96773 -0.91150 v5,v5c,v5x -1.87923 -0.96773 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1640 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229586 -4.0227631 -4.0225868 -4.0224052 -2.1129839 :EIG00006: -2.1120664 -2.1119688 -2.1107946 -2.1009329 -2.1006951 :EIG00011: -2.0998473 -2.0996060 -2.0969967 -2.0964414 -2.0953974 :EIG00016: -2.0950949 -1.6363485 -1.6317095 -1.6276293 -1.6243523 :EIG00021: -0.7223156 -0.6818128 -0.6774685 -0.6646491 -0.6567241 :EIG00026: -0.6532231 -0.6304177 -0.6301211 -0.6256420 -0.6223906 :EIG00031: -0.6103496 -0.6081007 -0.4456630 -0.4409966 -0.4370100 :EIG00036: -0.4337717 -0.4214126 -0.4150293 -0.4122789 -0.4094605 :EIG00041: -0.4072180 -0.3813485 -0.3612747 -0.3586472 0.2400125 :EIG00046: 0.2597945 0.2707479 0.2765035 0.3162808 0.3192414 :EIG00051: 0.3225591 0.3490386 0.3503381 0.3521401 0.3617488 :EIG00056: 0.3690291 0.3768654 0.3775954 0.3837154 0.3847398 :EIG00061: 0.3890034 0.3955499 0.4069173 0.4268229 0.4323758 :EIG00066: 0.4506159 0.4594259 0.4722173 0.4788279 0.4810581 :EIG00071: 0.4988879 0.5094873 0.5147942 0.5163065 0.5196486 :EIG00076: 0.5271625 0.5412621 0.5505295 0.5530134 0.5584517 :EIG00081: 0.7170519 0.7286254 0.7308574 0.7434720 0.8043719 :EIG00086: 0.8047223 0.8207876 0.8294108 0.8367804 0.8403084 :EIG00091: 0.8505435 0.8516651 0.8999139 0.9050634 0.9069065 :EIG00096: 0.9137108 0.9151554 0.9201986 0.9218212 0.9252679 :EIG00101: 0.9291828 0.9310251 0.9320533 0.9331354 0.9341835 :EIG00106: 0.9374355 0.9387605 0.9388622 0.9394273 0.9406623 :EIG00111: 0.9432754 0.9444738 0.9455145 0.9482253 0.9486749 :EIG00116: 0.9500031 0.9514398 0.9527761 0.9547693 0.9554058 :EIG00121: 0.9561666 0.9591187 0.9597074 0.9621912 0.9711359 :EIG00126: 0.9937967 1.0071741 1.0137722 1.0160402 1.0207557 :EIG00131: 1.0486875 1.0757422 1.0830109 1.0982275 1.0992343 :EIG00136: 1.1002721 1.1064408 1.1133983 1.1191155 1.1341139 :EIG00141: 1.1368164 1.1606611 1.1944651 1.1992080 1.2131748 :EIG00146: 1.2257384 1.2283968 1.2356415 1.2441397 1.3783525 :EIG00151: 1.4538643 1.4625232 1.5237662 1.5531953 1.5910670 :EIG00156: 1.6538943 1.6833540 1.6873125 1.6936461 1.7096670 :EIG00161: 1.7201185 1.7325691 1.7492585 1.7607501 1.7721006 :EIG00166: 1.7730026 1.7886944 1.8136733 1.8147441 1.8312814 :EIG00171: 1.8375978 1.8765060 1.8909799 1.9086346 1.9132160 :EIG00176: 1.9480347 1.9627068 1.9673480 1.9980142 2.0056979 :EIG00181: 2.0506914 2.0674219 2.0757843 2.1087307 2.1123441 :EIG00186: 2.1399851 2.1451797 2.1517936 2.1595968 2.2358017 :EIG00191: 2.2456882 2.2485151 2.2676614 2.2740391 2.2902493 :EIG00196: 2.3013410 2.3063373 2.3248931 2.3275585 2.4013457 :EIG00201: 2.4089899 2.4188760 2.4373678 2.4658578 2.4814320 :EIG00206: 2.4942728 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4097 0.0330 1.9981 1.9986 1.9984 0.5213 0.4248 0.5000 0.3746 0.5890 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3480 0.1517 0.3661 2.3592 0.6603 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11985 -1.23212 0.19073 -1.31058 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724267 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3628 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92197 9.28295 1.90369 3.01828 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641866 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3935 3.8931 0.4084 0.0114 0.6075 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40834 -0.22492 -0.75978 3.16812 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636596 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8931 0.4116 0.0114 0.6099 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48118 -0.60827 -1.50455 1.02337 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.925114 :SUM : SUM OF EIGENVALUES = -85.010037267 :XSUM : SUM OF EIGENVALUES = -118.384870346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1016387841 Phidc= 30.5087907978 Eimp-TrlogGimp= -2.90020424555 Tr(Sigma*G)/2-Phidc= -19.4071520137 = 16.8345502393 sum_i Sigma_oo(i)*n(i)/2= 17.443962384 *n/2= 17.5290706971 :EORB -5.7055979552 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077115878 Ry :2S 001: 2S -43.155034286 Ry :2PP001: 2P* -36.189713348 Ry :2P 001: 2P -35.668055826 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.438389563 0.324138850 -0.295159982 0.000000000 :1S 002: 1S -2844.592373339 Ry :2S 002: 2S -451.577998655 Ry :2PP002: 2P* -425.792103764 Ry :2P 002: 2P -395.426828462 Ry :3S 002: 3S -95.583387290 Ry :3PP002: 3P* -84.717402192 Ry :3P 002: 3P -78.798923714 Ry :3DD002: 3D* -59.777102823 Ry :3D 002: 3D -58.510948399 Ry :4S 002: 4S -18.288205517 Ry :4PP002: 4P* -14.291271455 Ry :4P 002: 4P -13.033361773 Ry :4DD002: 4D* -6.484605248 Ry :4D 002: 4D -6.266433960 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.430112945 31.291695975 -16.616939138 0.000000000 :1S 003: 1S -36.456934874 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.181488817 -15.837785605 -28.357190019 -25.316977357 :1S 004: 1S -36.455212345 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216092 0.000000 9866.113775 9983.329868 :RTO002: 2 491.759291 0.000000 537553.462570 538045.221861 :RTO003: 3 14.967740 0.000000 304.062658 319.030398 :RTO004: 4 14.962544 0.000000 304.064469 319.027013 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2419288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315786 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227363 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418658 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365958 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91942 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3211508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5318988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418417 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365811 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002821 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000489 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000350 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000212 :DIS : CHARGE DISTANCE ( 0.0002821 for atom 1 spin 1) 0.0000817 :BIG check (qbig,qrms,qtot) 0.940D-04 0.917D-04 0.817D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51041 DISTAN 7.107E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.279E-04 % Step History 1 8.6863E-02 5.0067E+00 6.2349E-01 1.0000E+00 2 6.8842E-02 2.5108E-01 5.2277E-02 1.0000E+00 3 7.3953E-02 2.6902E+00 7.2503E-02 1.0000E+00 4 5.6941E-02 4.9052E-01 4.0751E-02 1.0000E+00 5 5.9761E-02 2.5605E+00 4.1577E-02 1.0000E+00 6 4.5602E-02 7.0511E-01 1.6742E-02 1.0000E+00 7 4.5389E-02 4.8878E-02 4.7346E-02 1.0000E+00 8 5.6645E-02 4.8878E-02 8.6059E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 94 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.068871E+00 0.000000E+00 -2.451440E-02 4.744293E+00 4.516605E+00 3.629383E-01 2 7.358782E-02 0.000000E+00 2.417564E-01 3.179421E+00 4.516605E+00 -3.629383E-01 3 -1.521894E-02 0.000000E+00 -5.872808E-02 5.068430E-02 5.799020E-02 0.000000E+00 4 2.433129E-03 0.000000E+00 3.469004E-01 2.074145E-02 3.356948E-02 0.000000E+00 5 5.833599E-04 0.000000E+00 -3.314014E-02 4.361124E-03 4.928852E-03 0.000000E+00 6 -1.295639E-05 0.000000E+00 4.000913E-01 3.470711E-04 3.812118E-04 0.000000E+00 7 4.679636E-06 0.000000E+00 2.668700E-01 5.196058E-05 6.704917E-05 0.000000E+00 8 2.308143E-05 0.000000E+00 -8.964722E-03 1.000236E-04 1.238707E-04 0.000000E+00 :INFO : / 0.238D+01 0.444D+01 :INFO : Ratio Explained 6.989E-07 Expected diagonalization 6.1006E+00 3.4190E-03 :INFO : Singular value 5.175E+00 Weight 1.000E+00 Projections -4.350E-05 1.578E-05 :INFO : Singular value 3.968E+00 Weight 1.000E+00 Projections 5.038E-04 -7.990E-04 :INFO : Singular value 5.919E-02 Weight 9.967E-01 Projections -8.450E-05 -1.049E-03 :INFO : Singular value 3.290E-02 Weight 9.893E-01 Projections -2.116E-04 -5.118E-05 :INFO : Singular value 4.936E-03 Weight 6.758E-01 Projections 1.218E-04 -6.976E-06 :INFO : Singular value 3.871E-04 Weight 1.266E-02 Projections 4.281E-05 1.988E-05 :INFO : Singular value 1.233E-04 Weight 1.298E-03 Projections 3.788E-04 8.266E-06 :INFO : Singular value 6.622E-05 Weight 3.750E-04 Projections 1.129E-03 -2.673E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 31.04 5.943E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 21.32 7.979E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.88 :INFO : Bounds 0.458D-01 0.200D+00 0.265D+01 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 3.31 RED 9.999 PRED 0.861 NEXT 0.057 COND 6.47E-01 :INFOA : Angle MSEC to MSR1 Full 20.41 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.741E-06 |PRATT|= 1.060E-03 ANGLE= 80.8 DEGREES :DIRQ : |MSR1|= 2.279E-05 |PRATT|= 1.200E-03 ANGLE= 123.1 DEGREES :DIR : |MSR1|= 2.328E-05 |PRATT|= 1.601E-03 ANGLE= 112.3 DEGREES :MIX : MSR1 REGULARIZATION: 3.42E-03 GREED: 0.046 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3211385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5318987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228170 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418419 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77996364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.792 -0.673 -5.753 0.000 partial forces :FOR003: 3.ATOM 22.968 -22.482 4.703 0.000 partial forces :FOR004: 4.ATOM 21.747 11.141 14.545 11.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.753 0.000 -0.673 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.482 partial forces :FCA004: 4.ATOM 11.141 14.545 11.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753167329 0.000000000 -0.673055062 partial forces :FGL003: 3.ATOM 4.702666113 0.000000000 -22.481890575 partial forces :FGL004: 4.ATOM 11.140902033 14.545333205 11.715458151 partial forces ------- LaVO3.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24373E+00 :EFG001: EFG = 1.99897 *10**21 V / m**2 V20 TOT/SRF= -1.13982 -0.02557 V22 TOT/SRF= 0.46304 0.00617 V22M TOT/SRF= -1.25792 -0.04716 V21 TOT/SRF= -0.42992 -0.00652 V21M TOT/SRF= -0.54991 -0.00487 1.12112 -1.25792 -0.42992 1.99897 0.00000 0.00000 -1.25792 0.19504 -0.54991 0.00000 -0.23380 0.00000 -0.42992 -0.54991 -1.31615 0.00000 0.00000 -1.76517 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76608 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28855E+00 :EFG002: EFG = -11.41529 *10**21 V / m**2 V20 TOT/SRF= 2.61608 0.00735 V22 TOT/SRF= -3.41742 -0.01249 V22M TOT/SRF= 9.29667 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92782 9.29667 0.00000 -11.41529 0.00000 0.00000 9.29667 1.90703 0.00000 0.00000 8.39449 0.00000 0.00000 0.00000 3.02079 0.00000 0.00000 3.02079 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71651E+00 :EFG003: EFG = 3.96689 *10**21 V / m**2 V20 TOT/SRF= 3.43543 0.62781 V22 TOT/SRF= -0.70781 0.09526 V22M TOT/SRF= -0.30524 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69125 -0.30524 0.00000 -2.75426 0.00000 0.00000 -0.30524 -1.27564 0.00000 0.00000 -1.21263 0.00000 0.00000 0.00000 3.96689 0.00000 0.00000 3.96689 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38863 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81208 *10**21 V / m**2 V20 TOT/SRF= 1.06750 0.16537 V22 TOT/SRF= 1.30253 0.27925 V22M TOT/SRF= -0.53004 0.06379 V21 TOT/SRF= -2.82833 -0.53499 V21M TOT/SRF= -0.81824 0.01568 0.68621 -0.53004 -2.82833 3.81208 0.00000 0.00000 -0.53004 -1.91885 -0.81824 0.00000 -2.84788 0.00000 -2.82833 -0.81824 1.23265 0.00000 0.00000 -0.96420 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7953 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49413 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.570279092 -1.003896312 -5.479069388 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.851846477 -53.779593713 21.321150084 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.774251191 26.980686311 42.907103818 37.035518367 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187793E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187793E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233438E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233438E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192744E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192744E-03 :DEN : DENSITY INTEGRAL = -30184.33066778 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92826 -0.92826 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29037 -0.29037 :VZERO:v0,v0c,v0x -1.82714 -0.92826 -0.89888 v5,v5c,v5x -1.82714 -0.92826 -0.89888 :VZERY:v0,v0c,v0x -1.22127 -0.29037 -0.93090 v5,v5c,v5x -1.22127 -0.29037 -0.93090 :VZERX:v0,v0c,v0x -1.87923 -0.96772 -0.91150 v5,v5c,v5x -1.87923 -0.96772 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 176 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1640 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229603 -4.0227648 -4.0225885 -4.0224068 -2.1129853 :EIG00006: -2.1120678 -2.1119702 -2.1107960 -2.1009346 -2.1006968 :EIG00011: -2.0998491 -2.0996077 -2.0969986 -2.0964433 -2.0953993 :EIG00016: -2.0950969 -1.6363442 -1.6317052 -1.6276250 -1.6243480 :EIG00021: -0.7223168 -0.6818135 -0.6774690 -0.6646496 -0.6567239 :EIG00026: -0.6532233 -0.6304193 -0.6301227 -0.6256423 -0.6223923 :EIG00031: -0.6103502 -0.6081029 -0.4456604 -0.4409936 -0.4370068 :EIG00036: -0.4337685 -0.4214092 -0.4150261 -0.4122759 -0.4094572 :EIG00041: -0.4072151 -0.3813462 -0.3612724 -0.3586448 0.2400111 :EIG00046: 0.2597926 0.2707465 0.2765030 0.3162797 0.3192392 :EIG00051: 0.3225568 0.3490371 0.3503372 0.3521384 0.3617476 :EIG00056: 0.3690286 0.3768651 0.3775947 0.3837143 0.3847386 :EIG00061: 0.3890022 0.3955490 0.4069162 0.4268231 0.4323755 :EIG00066: 0.4506155 0.4594254 0.4722166 0.4788280 0.4810570 :EIG00071: 0.4988875 0.5094865 0.5147936 0.5163047 0.5196466 :EIG00076: 0.5271607 0.5412607 0.5505282 0.5530122 0.5584502 :EIG00081: 0.7170507 0.7286240 0.7308559 0.7434704 0.8043708 :EIG00086: 0.8047211 0.8207868 0.8294092 0.8367791 0.8403071 :EIG00091: 0.8505430 0.8516638 0.8999135 0.9050618 0.9069063 :EIG00096: 0.9137135 0.9151581 0.9202039 0.9218262 0.9252729 :EIG00101: 0.9291868 0.9310290 0.9320566 0.9331407 0.9341890 :EIG00106: 0.9374410 0.9387653 0.9388674 0.9394326 0.9406677 :EIG00111: 0.9432798 0.9444792 0.9455200 0.9482308 0.9486802 :EIG00116: 0.9500086 0.9514449 0.9527818 0.9547747 0.9554114 :EIG00121: 0.9561721 0.9591239 0.9597128 0.9621967 0.9711399 :EIG00126: 0.9937999 1.0071734 1.0137741 1.0160424 1.0207570 :EIG00131: 1.0486894 1.0757425 1.0830116 1.0982276 1.0992345 :EIG00136: 1.1002725 1.1064416 1.1133994 1.1191167 1.1341140 :EIG00141: 1.1368169 1.1606625 1.1944674 1.1992104 1.2131762 :EIG00146: 1.2257398 1.2283983 1.2356431 1.2441419 1.3783527 :EIG00151: 1.4538648 1.4625238 1.5237667 1.5531957 1.5910675 :EIG00156: 1.6538937 1.6833542 1.6873127 1.6936467 1.7096669 :EIG00161: 1.7201183 1.7325696 1.7492591 1.7607497 1.7720997 :EIG00166: 1.7730026 1.7886942 1.8136737 1.8147442 1.8312813 :EIG00171: 1.8375981 1.8765064 1.8909804 1.9086353 1.9132159 :EIG00176: 1.9480351 1.9627067 1.9673479 1.9980141 2.0056978 :EIG00181: 2.0506914 2.0674220 2.0757848 2.1087308 2.1123439 :EIG00186: 2.1399861 2.1451798 2.1517939 2.1595972 2.2358025 :EIG00191: 2.2456891 2.2485155 2.2676618 2.2740397 2.2902497 :EIG00196: 2.3013411 2.3063377 2.3248932 2.3275590 2.4013459 :EIG00201: 2.4089899 2.4188761 2.4373677 2.4658584 2.4814316 :EIG00206: 2.4942728 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4097 0.0330 1.9981 1.9986 1.9984 0.5213 0.4248 0.5000 0.3746 0.5890 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3480 0.1517 0.3660 2.3592 0.6603 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11990 -1.23214 0.19068 -1.31058 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3628 0.4337 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92194 9.28289 1.90360 3.01834 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641865 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3934 3.8931 0.4084 0.0114 0.6075 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40837 -0.22492 -0.75981 3.16818 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636611 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6099 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48121 -0.60827 -1.50460 1.02339 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.925141 :SUM : SUM OF EIGENVALUES = -85.010075116 :XSUM : SUM OF EIGENVALUES = -118.385019636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1016387841 Phidc= 30.5087907978 Eimp-TrlogGimp= -2.90020424555 Tr(Sigma*G)/2-Phidc= -19.4071520137 = 16.8345502393 sum_i Sigma_oo(i)*n(i)/2= 17.443962384 *n/2= 17.5290706971 :EORB -5.7055979552 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077117613 Ry :2S 001: 2S -43.155035834 Ry :2PP001: 2P* -36.189714911 Ry :2P 001: 2P -35.668057387 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.430722583 0.329537061 -0.277357655 0.000000000 :1S 002: 1S -2844.592364110 Ry :2S 002: 2S -451.577989875 Ry :2PP002: 2P* -425.792094925 Ry :2P 002: 2P -395.426819648 Ry :3S 002: 3S -95.583379049 Ry :3PP002: 3P* -84.717393922 Ry :3P 002: 3P -78.798915478 Ry :3DD002: 3D* -59.777094511 Ry :3D 002: 3D -58.510940097 Ry :4S 002: 4S -18.288198207 Ry :4PP002: 4P* -14.291264199 Ry :4P 002: 4P -13.033354584 Ry :4DD002: 4D* -6.484598243 Ry :4D 002: 4D -6.266426983 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.431149742 31.292727586 -16.617207114 0.000000000 :1S 003: 1S -36.456933734 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.182501764 -15.838055759 -28.357993834 -25.317555707 :1S 004: 1S -36.455216411 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216027 0.000000 9866.113777 9983.329804 :RTO002: 2 491.751683 0.000000 537553.462326 538045.214008 :RTO003: 3 14.967725 0.000000 304.062658 319.030383 :RTO004: 4 14.962646 0.000000 304.064472 319.027118 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2419129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315856 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227701 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418648 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91969 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3211385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5318987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228170 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418419 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000332 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000320 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0002775 for atom 1 spin 1) 0.0000857 :BIG check (qbig,qrms,qtot) 0.925D-04 0.910D-04 0.857D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51041 DISTAN 6.128E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.297E-04 % Step History 1 6.8842E-02 2.5108E-01 5.2277E-02 1.0000E+00 2 7.3953E-02 2.6902E+00 7.2503E-02 1.0000E+00 3 5.6941E-02 4.9052E-01 4.0751E-02 1.0000E+00 4 5.9761E-02 2.5605E+00 4.1577E-02 1.0000E+00 5 4.5602E-02 7.0511E-01 1.6742E-02 1.0000E+00 6 4.5389E-02 4.8878E-02 4.7346E-02 1.0000E+00 7 5.6645E-02 9.9990E+00 8.6059E-01 1.0000E+00 8 4.5751E-02 9.9990E+00 5.6544E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 95 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.341510E+00 0.000000E+00 2.487344E-01 4.259289E+00 5.536583E+00 0.000000E+00 2 -4.407579E-02 0.000000E+00 -2.785137E-02 3.186266E+00 3.221124E+00 0.000000E+00 3 2.566466E-02 0.000000E+00 3.645604E-01 5.361310E-01 5.404503E-01 0.000000E+00 4 6.307177E-04 2.200632E-04 1.444550E-02 1.498680E-02 2.135287E-02 0.000000E+00 5 6.307177E-04 -2.200632E-04 4.093112E-01 2.204482E-03 3.064219E-03 0.000000E+00 6 -3.699308E-04 0.000000E+00 3.048087E-01 7.831900E-04 1.080520E-03 0.000000E+00 7 4.696481E-05 0.000000E+00 -3.498707E-03 3.714956E-05 3.685582E-05 0.000000E+00 8 9.714498E-07 0.000000E+00 1.352865E-02 3.019806E-04 3.469423E-04 0.000000E+00 :INFO : / 0.250D+01 0.317D+01 :INFO : Ratio Explained 4.724E-07 Expected diagonalization 5.5797E+00 2.5000E-04 :INFO : Singular value 5.733E+00 Weight 1.000E+00 Projections 1.284E-03 -1.822E-04 :INFO : Singular value 3.137E+00 Weight 1.000E+00 Projections -1.089E-04 -8.281E-04 :INFO : Singular value 5.364E-01 Weight 1.000E+00 Projections 6.579E-04 4.865E-05 :INFO : Singular value 2.138E-02 Weight 9.999E-01 Projections -1.313E-03 -1.096E-03 :INFO : Singular value 3.060E-03 Weight 9.934E-01 Projections 6.419E-04 -4.586E-04 :INFO : Singular value 1.080E-03 Weight 9.492E-01 Projections 1.823E-04 -1.731E-03 :INFO : Singular value 3.468E-04 Weight 6.581E-01 Projections 1.680E-03 -1.426E-03 :INFO : Singular value 3.684E-05 Weight 2.125E-02 Projections 2.776E-04 -4.113E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 6.84 6.405E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 10.14 9.134E-01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.421D-01 0.200D+00 0.329D+01 0.421D-01 :DIRM : MEMORY 8/8 RESCALE 3.41 RED 0.943 PRED 0.057 NEXT 0.046 COND 7.09E-01 :INFOA : Angle MSEC to MSR1 Full 7.60 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.973E-05 |PRATT|= 9.419E-04 ANGLE= 28.2 DEGREES :DIRQ : |MSR1|= 3.829E-05 |PRATT|= 1.207E-03 ANGLE= 42.7 DEGREES :DIR : |MSR1|= 4.848E-05 |PRATT|= 1.531E-03 ANGLE= 37.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.042 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3211961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5318946 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418396 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365795 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77994200 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.796 -0.674 -5.756 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.487 4.704 0.000 partial forces :FOR004: 4.ATOM 21.752 11.143 14.549 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.756 0.000 -0.674 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.143 14.549 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756427043 0.000000000 -0.674359251 partial forces :FGL003: 3.ATOM 4.703942970 0.000000000 -22.486866127 partial forces :FGL004: 4.ATOM 11.142630552 14.549109984 11.717962660 partial forces ------- LaVO3.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99921 *10**21 V / m**2 V20 TOT/SRF= -1.13994 -0.02557 V22 TOT/SRF= 0.46308 0.00617 V22M TOT/SRF= -1.25809 -0.04716 V21 TOT/SRF= -0.42997 -0.00652 V21M TOT/SRF= -0.54994 -0.00487 1.12122 -1.25809 -0.42997 1.99921 0.00000 0.00000 -1.25809 0.19507 -0.54994 0.00000 -0.23387 0.00000 -0.42997 -0.54994 -1.31629 0.00000 0.00000 -1.76534 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76604 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28855E+00 :EFG002: EFG = -11.41529 *10**21 V / m**2 V20 TOT/SRF= 2.61606 0.00735 V22 TOT/SRF= -3.41741 -0.01249 V22M TOT/SRF= 9.29669 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92779 9.29669 0.00000 -11.41529 0.00000 0.00000 9.29669 1.90703 0.00000 0.00000 8.39452 0.00000 0.00000 0.00000 3.02077 0.00000 0.00000 3.02077 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71651E+00 :EFG003: EFG = 3.96686 *10**21 V / m**2 V20 TOT/SRF= 3.43540 0.62780 V22 TOT/SRF= -0.70790 0.09526 V22M TOT/SRF= -0.30530 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69133 -0.30530 0.00000 -2.75436 0.00000 0.00000 -0.30530 -1.27553 0.00000 0.00000 -1.21250 0.00000 0.00000 0.00000 3.96686 0.00000 0.00000 3.96686 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38868 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81208 *10**21 V / m**2 V20 TOT/SRF= 1.06749 0.16537 V22 TOT/SRF= 1.30252 0.27925 V22M TOT/SRF= -0.53009 0.06379 V21 TOT/SRF= -2.82834 -0.53499 V21M TOT/SRF= -0.81828 0.01568 0.68620 -0.53009 -2.82834 3.81208 0.00000 0.00000 -0.53009 -1.91883 -0.81828 0.00000 -2.84795 0.00000 -2.82834 -0.81828 1.23263 0.00000 0.00000 -0.96414 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7953 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49417 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.548938771 -0.998898665 -5.458289379 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.841492293 -53.769435651 21.318677738 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.764187593 26.977765462 42.899232435 37.029707957 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457098E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457098E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187812E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187812E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233508E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233508E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192802E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192802E-03 :DEN : DENSITY INTEGRAL = -30184.32927694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92827 -0.92827 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82715 -0.92827 -0.89888 v5,v5c,v5x -1.82715 -0.92827 -0.89888 :VZERY:v0,v0c,v0x -1.22127 -0.29036 -0.93090 v5,v5c,v5x -1.22127 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87923 -0.96773 -0.91150 v5,v5c,v5x -1.87923 -0.96773 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1640 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 195 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229599 -4.0227645 -4.0225882 -4.0224065 -2.1129853 :EIG00006: -2.1120677 -2.1119702 -2.1107960 -2.1009341 -2.1006962 :EIG00011: -2.0998484 -2.0996072 -2.0969977 -2.0964425 -2.0953984 :EIG00016: -2.0950960 -1.6363479 -1.6317089 -1.6276287 -1.6243518 :EIG00021: -0.7223150 -0.6818124 -0.6774681 -0.6646487 -0.6567238 :EIG00026: -0.6532228 -0.6304172 -0.6301206 -0.6256418 -0.6223902 :EIG00031: -0.6103494 -0.6081002 -0.4456623 -0.4409959 -0.4370094 :EIG00036: -0.4337711 -0.4214119 -0.4150287 -0.4122782 -0.4094599 :EIG00041: -0.4072174 -0.3813478 -0.3612741 -0.3586465 0.2400129 :EIG00046: 0.2597950 0.2707484 0.2765036 0.3162808 0.3192417 :EIG00051: 0.3225594 0.3490391 0.3503386 0.3521407 0.3617493 :EIG00056: 0.3690294 0.3768657 0.3775958 0.3837157 0.3847403 :EIG00061: 0.3890039 0.3955503 0.4069177 0.4268230 0.4323760 :EIG00066: 0.4506162 0.4594263 0.4722177 0.4788281 0.4810585 :EIG00071: 0.4988882 0.5094876 0.5147945 0.5163070 0.5196492 :EIG00076: 0.5271630 0.5412625 0.5505300 0.5530138 0.5584520 :EIG00081: 0.7170514 0.7286249 0.7308569 0.7434714 0.8043713 :EIG00086: 0.8047217 0.8207870 0.8294102 0.8367797 0.8403077 :EIG00091: 0.8505429 0.8516645 0.8999134 0.9050627 0.9069060 :EIG00096: 0.9137111 0.9151556 0.9201989 0.9218216 0.9252683 :EIG00101: 0.9291830 0.9310252 0.9320533 0.9331357 0.9341838 :EIG00106: 0.9374358 0.9387607 0.9388625 0.9394276 0.9406626 :EIG00111: 0.9432755 0.9444740 0.9455147 0.9482256 0.9486752 :EIG00116: 0.9500035 0.9514401 0.9527763 0.9547696 0.9554061 :EIG00121: 0.9561669 0.9591190 0.9597078 0.9621915 0.9711364 :EIG00126: 0.9937972 1.0071735 1.0137728 1.0160408 1.0207563 :EIG00131: 1.0486881 1.0757421 1.0830114 1.0982275 1.0992344 :EIG00136: 1.1002723 1.1064412 1.1133987 1.1191160 1.1341138 :EIG00141: 1.1368167 1.1606616 1.1944658 1.1992087 1.2131755 :EIG00146: 1.2257391 1.2283975 1.2356422 1.2441404 1.3783531 :EIG00151: 1.4538649 1.4625239 1.5237668 1.5531959 1.5910677 :EIG00156: 1.6538947 1.6833546 1.6873132 1.6936467 1.7096674 :EIG00161: 1.7201190 1.7325698 1.7492592 1.7607506 1.7721010 :EIG00166: 1.7730030 1.7886949 1.8136740 1.8147447 1.8312820 :EIG00171: 1.8375984 1.8765065 1.8909804 1.9086351 1.9132165 :EIG00176: 1.9480354 1.9627073 1.9673487 1.9980150 2.0056986 :EIG00181: 2.0506920 2.0674225 2.0757849 2.1087311 2.1123445 :EIG00186: 2.1399858 2.1451801 2.1517941 2.1595973 2.2358024 :EIG00191: 2.2456888 2.2485157 2.2676620 2.2740397 2.2902499 :EIG00196: 2.3013416 2.3063379 2.3248938 2.3275592 2.4013463 :EIG00201: 2.4089905 2.4188765 2.4373683 2.4658585 2.4814326 :EIG00206: 2.4942734 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4126 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5019 0.3746 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3487 0.1517 0.3661 2.3621 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09882 -1.20219 0.18559 -1.28441 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3628 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92148 9.28249 1.90314 3.01833 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40672 -0.22343 -0.76227 3.16899 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636619 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48155 -0.60700 -1.50509 1.02355 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.939623 :SUM : SUM OF EIGENVALUES = -84.998615362 :XSUM : SUM OF EIGENVALUES = -118.387152459 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010150385 Phidc= 30.5073993276 Eimp-TrlogGimp= -2.8917520491 Tr(Sigma*G)/2-Phidc= -19.4063842892 = 16.8337832147 sum_i Sigma_oo(i)*n(i)/2= 17.4424009846 *n/2= 17.5274725845 :EORB -5.70537224832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077115528 Ry :2S 001: 2S -43.155035670 Ry :2PP001: 2P* -36.189714549 Ry :2P 001: 2P -35.668057040 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.437535206 0.325465104 -0.292420113 0.000000000 :1S 002: 1S -2844.592373971 Ry :2S 002: 2S -451.577999472 Ry :2PP002: 2P* -425.792104573 Ry :2P 002: 2P -395.426829277 Ry :3S 002: 3S -95.583388034 Ry :3PP002: 3P* -84.717402941 Ry :3P 002: 3P -78.798924453 Ry :3DD002: 3D* -59.777103589 Ry :3D 002: 3D -58.510949161 Ry :4S 002: 4S -18.288205652 Ry :4PP002: 4P* -14.291271555 Ry :4P 002: 4P -13.033361824 Ry :4DD002: 4D* -6.484605220 Ry :4D 002: 4D -6.266433918 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.429955919 31.291530673 -16.616915616 0.000000000 :1S 003: 1S -36.456935663 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.181244848 -15.838059477 -28.356951779 -25.316676027 :1S 004: 1S -36.455211939 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216070 0.000000 9866.113751 9983.329821 :RTO002: 2 491.758184 0.000000 537553.462642 538045.220825 :RTO003: 3 14.967754 0.000000 304.062658 319.030412 :RTO004: 4 14.962531 0.000000 304.064468 319.027000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2441702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5345338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227445 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419089 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93387 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3211961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5318946 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418396 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365795 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024940 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000792 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000427 :DIS : CHARGE DISTANCE ( 0.0024940 for atom 1 spin 1) 0.0005417 :BIG check (qbig,qrms,qtot) 0.831D-03 0.789D-03 0.542D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51042 DISTAN 4.429E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.939E-03 % Step History 1 7.3953E-02 2.6902E+00 7.2503E-02 1.0000E+00 2 5.6941E-02 4.9052E-01 4.0751E-02 1.0000E+00 3 5.9761E-02 2.5605E+00 4.1577E-02 1.0000E+00 4 4.5602E-02 7.0511E-01 1.6742E-02 1.0000E+00 5 4.5389E-02 4.8878E-02 4.7346E-02 1.0000E+00 6 5.6645E-02 9.9990E+00 8.6059E-01 1.0000E+00 7 4.5751E-02 9.4333E-01 5.6544E-02 1.0000E+00 8 4.2106E-02 9.4333E-01 4.5588E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 96 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.691354E-01 0.000000E+00 2.528806E-02 7.976874E+00 8.241633E+00 0.000000E+00 2 7.448980E-04 0.000000E+00 6.376823E-02 2.170008E-02 2.681114E-02 0.000000E+00 3 9.566611E-05 0.000000E+00 3.281164E-02 1.001440E-03 1.038653E-03 0.000000E+00 4 7.134554E-06 3.471982E-06 7.793798E-02 3.619964E-04 4.271525E-04 0.000000E+00 5 7.134554E-06 -3.471982E-06 5.941835E-02 3.719747E-05 4.788973E-05 0.000000E+00 6 3.306109E-06 0.000000E+00 4.678888E-03 2.040775E-05 3.114066E-05 0.000000E+00 7 3.098194E-07 0.000000E+00 2.742628E-03 3.068355E-06 2.913107E-06 0.000000E+00 8 6.032633E-08 0.000000E+00 3.348143E-03 1.392776E-06 1.789082E-06 0.000000E+00 :INFO : / 0.184D+02 0.296D+02 :INFO : Ratio Explained 2.048E-07 Expected diagonalization 6.9853E-06 2.5000E-04 :INFO : Singular value 8.244E+00 Weight 1.000E+00 Projections -2.660E-04 -3.486E-03 :INFO : Singular value 2.685E-02 Weight 9.999E-01 Projections -7.359E-04 2.244E-03 :INFO : Singular value 1.046E-03 Weight 9.460E-01 Projections 3.303E-04 2.727E-03 :INFO : Singular value 4.240E-04 Weight 7.420E-01 Projections 7.297E-04 2.618E-03 :INFO : Singular value 4.819E-05 Weight 3.583E-02 Projections 1.621E-03 -9.984E-06 :INFO : Singular value 3.103E-05 Weight 1.517E-02 Projections 4.482E-03 3.433E-05 :INFO : Singular value 2.983E-06 Weight 1.423E-04 Projections 1.286E-03 -1.773E-06 :INFO : Singular value 1.740E-06 Weight 4.843E-05 Projections 2.419E-03 -1.069E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 4.37 7.562E-02 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 6.07 1.818E-01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.305D-01 0.200D+00 0.329D+02 0.305D-01 :DIRM : MEMORY 8/8 RESCALE 3.42 RED 6.426 PRED 0.046 NEXT 0.005 COND 1.03E+00 :INFOA : Angle MSEC to MSR1 Full 1.30 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.308E-04 |PRATT|= 6.840E-03 ANGLE= 10.6 DEGREES :DIRQ : |MSR1|= 1.061E-04 |PRATT|= 7.096E-03 ANGLE= 49.5 DEGREES :DIR : |MSR1|= 1.684E-04 |PRATT|= 9.856E-03 ANGLE= 34.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.030 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3210122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228114 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418461 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365833 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76833278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.790 -0.673 -5.751 0.000 partial forces :FOR003: 3.ATOM 22.964 -22.478 4.702 0.000 partial forces :FOR004: 4.ATOM 21.743 11.140 14.542 11.713 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.751 0.000 -0.673 partial forces :FCA003: 3.ATOM 4.702 0.000 -22.478 partial forces :FCA004: 4.ATOM 11.140 14.542 11.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.750709492 0.000000000 -0.673433561 partial forces :FGL003: 3.ATOM 4.701762122 0.000000000 -22.477904978 partial forces :FGL004: 4.ATOM 11.139705985 14.542280656 11.713031930 partial forces ------- LaVO3.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99910 *10**21 V / m**2 V20 TOT/SRF= -1.13989 -0.02557 V22 TOT/SRF= 0.46306 0.00617 V22M TOT/SRF= -1.25801 -0.04716 V21 TOT/SRF= -0.42995 -0.00652 V21M TOT/SRF= -0.54993 -0.00487 1.12118 -1.25801 -0.42995 1.99910 0.00000 0.00000 -1.25801 0.19505 -0.54993 0.00000 -0.23383 0.00000 -0.42995 -0.54993 -1.31623 0.00000 0.00000 -1.76527 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76606 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28855E+00 :EFG002: EFG = -11.41530 *10**21 V / m**2 V20 TOT/SRF= 2.61609 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29668 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92783 9.29668 0.00000 -11.41530 0.00000 0.00000 9.29668 1.90704 0.00000 0.00000 8.39451 0.00000 0.00000 0.00000 3.02080 0.00000 0.00000 3.02080 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71651E+00 :EFG003: EFG = 3.96657 *10**21 V / m**2 V20 TOT/SRF= 3.43515 0.62779 V22 TOT/SRF= -0.70786 0.09526 V22M TOT/SRF= -0.30527 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69114 -0.30527 0.00000 -2.75416 0.00000 0.00000 -0.30527 -1.27543 0.00000 0.00000 -1.21241 0.00000 0.00000 0.00000 3.96657 0.00000 0.00000 3.96657 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38869 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81177 *10**21 V / m**2 V20 TOT/SRF= 1.06744 0.16536 V22 TOT/SRF= 1.30241 0.27925 V22M TOT/SRF= -0.53007 0.06379 V21 TOT/SRF= -2.82809 -0.53498 V21M TOT/SRF= -0.81827 0.01568 0.68613 -0.53007 -2.82809 3.81177 0.00000 0.00000 -0.53007 -1.91870 -0.81827 0.00000 -2.84777 0.00000 -2.82809 -0.81827 1.23257 0.00000 0.00000 -0.96400 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49420 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.563020058 -1.001721747 -5.472087874 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.846529523 -53.773355519 21.322457975 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.767765293 26.977632376 42.902057778 37.032595772 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457100E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457100E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187765E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187765E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233455E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233455E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192760E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192760E-03 :DEN : DENSITY INTEGRAL = -30184.32985634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92826 -0.92826 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82714 -0.92826 -0.89888 v5,v5c,v5x -1.82714 -0.92826 -0.89888 :VZERY:v0,v0c,v0x -1.22126 -0.29036 -0.93090 v5,v5c,v5x -1.22126 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87922 -0.96772 -0.91150 v5,v5c,v5x -1.87922 -0.96772 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 92 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 204 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 201 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229425 -4.0227470 -4.0225707 -4.0223891 -2.1129690 :EIG00006: -2.1120515 -2.1119539 -2.1107797 -2.1009177 -2.1006799 :EIG00011: -2.0998321 -2.0995908 -2.0969814 -2.0964262 -2.0953821 :EIG00016: -2.0950797 -1.6363533 -1.6317143 -1.6276341 -1.6243572 :EIG00021: -0.7223182 -0.6818142 -0.6774700 -0.6646511 -0.6567251 :EIG00026: -0.6532244 -0.6304197 -0.6301230 -0.6256428 -0.6223925 :EIG00031: -0.6103501 -0.6081025 -0.4456675 -0.4410010 -0.4370146 :EIG00036: -0.4337763 -0.4214175 -0.4150336 -0.4122834 -0.4094647 :EIG00041: -0.4072221 -0.3813525 -0.3612787 -0.3586512 0.2400129 :EIG00046: 0.2597949 0.2707463 0.2765056 0.3162843 0.3192439 :EIG00051: 0.3225617 0.3490373 0.3503366 0.3521384 0.3617478 :EIG00056: 0.3690286 0.3768652 0.3775953 0.3837152 0.3847391 :EIG00061: 0.3890024 0.3955488 0.4069154 0.4268234 0.4323771 :EIG00066: 0.4506150 0.4594243 0.4722156 0.4788268 0.4810561 :EIG00071: 0.4988862 0.5094854 0.5147927 0.5163048 0.5196471 :EIG00076: 0.5271603 0.5412601 0.5505280 0.5530122 0.5584504 :EIG00081: 0.7170608 0.7286351 0.7308669 0.7434823 0.8043813 :EIG00086: 0.8047319 0.8207970 0.8294208 0.8367913 0.8403191 :EIG00091: 0.8505522 0.8516746 0.8999217 0.9050746 0.9069148 :EIG00096: 0.9137086 0.9151550 0.9201944 0.9218180 0.9252639 :EIG00101: 0.9291815 0.9310242 0.9320537 0.9331316 0.9341794 :EIG00106: 0.9374316 0.9387573 0.9388590 0.9394237 0.9406581 :EIG00111: 0.9432743 0.9444704 0.9455108 0.9482215 0.9486713 :EIG00116: 0.9499990 0.9514361 0.9527720 0.9547654 0.9554020 :EIG00121: 0.9561627 0.9591152 0.9597033 0.9621871 0.9711318 :EIG00126: 0.9937933 1.0071831 1.0137690 1.0160365 1.0207526 :EIG00131: 1.0486832 1.0757461 1.0830095 1.0982301 1.0992358 :EIG00136: 1.1002731 1.1064397 1.1133974 1.1191128 1.1341179 :EIG00141: 1.1368173 1.1606598 1.1944606 1.1992033 1.2131709 :EIG00146: 1.2257345 1.2283932 1.2356378 1.2441353 1.3783501 :EIG00151: 1.4538617 1.4625202 1.5237633 1.5531929 1.5910645 :EIG00156: 1.6538957 1.6833527 1.6873095 1.6936433 1.7096664 :EIG00161: 1.7201182 1.7325663 1.7492558 1.7607496 1.7721008 :EIG00166: 1.7730015 1.7886940 1.8136712 1.8147421 1.8312808 :EIG00171: 1.8375967 1.8765046 1.8909785 1.9086333 1.9132159 :EIG00176: 1.9480326 1.9627060 1.9673467 1.9980118 2.0056960 :EIG00181: 2.0506907 2.0674213 2.0757822 2.1087304 2.1123447 :EIG00186: 2.1399819 2.1451799 2.1517932 2.1595957 2.2357993 :EIG00191: 2.2456859 2.2485132 2.2676599 2.2740369 2.2902471 :EIG00196: 2.3013389 2.3063354 2.3248908 2.3275558 2.4013442 :EIG00201: 2.4089884 2.4188743 2.4373666 2.4658548 2.4814304 :EIG00206: 2.4942710 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4126 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5019 0.3746 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3487 0.1517 0.3661 2.3620 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09885 -1.20219 0.18553 -1.28438 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92148 9.28245 1.90309 3.01838 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40655 -0.22344 -0.76204 3.16859 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48146 -0.60702 -1.50491 1.02346 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.939411 :SUM : SUM OF EIGENVALUES = -84.998454790 :XSUM : SUM OF EIGENVALUES = -118.386799307 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010150385 Phidc= 30.5073993276 Eimp-TrlogGimp= -2.8917520491 Tr(Sigma*G)/2-Phidc= -19.4063842892 = 16.8337832147 sum_i Sigma_oo(i)*n(i)/2= 17.4424009846 *n/2= 17.5274725845 :EORB -5.70537224832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077098029 Ry :2S 001: 2S -43.155013901 Ry :2PP001: 2P* -36.189693186 Ry :2P 001: 2P -35.668035649 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.433034178 0.327578167 -0.283215719 0.000000000 :1S 002: 1S -2844.592377086 Ry :2S 002: 2S -451.578002119 Ry :2PP002: 2P* -425.792107285 Ry :2P 002: 2P -395.426831964 Ry :3S 002: 3S -95.583390551 Ry :3PP002: 3P* -84.717405462 Ry :3P 002: 3P -78.798926981 Ry :3DD002: 3D* -59.777106096 Ry :3D 002: 3D -58.510951670 Ry :4S 002: 4S -18.288209152 Ry :4PP002: 4P* -14.291275132 Ry :4P 002: 4P -13.033365498 Ry :4DD002: 4D* -6.484609085 Ry :4D 002: 4D -6.266437814 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.427676269 31.288123567 -16.618470733 0.000000000 :1S 003: 1S -36.456931722 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.177817798 -15.835800794 -28.354343926 -25.315435456 :1S 004: 1S -36.455213724 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216211 0.000000 9866.113801 9983.330013 :RTO002: 2 491.750931 0.000000 537553.462522 538045.213452 :RTO003: 3 14.967728 0.000000 304.062656 319.030384 :RTO004: 4 14.962630 0.000000 304.064470 319.027100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2442059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5344548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227934 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419056 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93389 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3210122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228114 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418461 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365833 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023932 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000669 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0023932 for atom 1 spin 1) 0.0005187 :BIG check (qbig,qrms,qtot) 0.798D-03 0.758D-03 0.519D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51038 DISTAN 4.344E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.884E-03 % Step History 1 5.6941E-02 4.9052E-01 4.0751E-02 1.0000E+00 2 5.9761E-02 2.5605E+00 4.1577E-02 1.0000E+00 3 4.5602E-02 7.0511E-01 1.6742E-02 1.0000E+00 4 4.5389E-02 4.8878E-02 4.7346E-02 1.0000E+00 5 5.6645E-02 9.9990E+00 8.6059E-01 1.0000E+00 6 4.5751E-02 9.4333E-01 5.6544E-02 1.0000E+00 7 4.2106E-02 6.4261E+00 4.5588E-02 1.0000E+00 8 3.0494E-02 6.4261E+00 4.5626E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 97 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 6.113322E-01 0.000000E+00 5.359169E-02 7.684346E+00 8.274704E+00 0.000000E+00 2 -5.363925E-03 0.000000E+00 2.051791E-02 3.034367E-01 3.181523E-01 0.000000E+00 3 -1.614155E-04 0.000000E+00 6.872668E-02 1.173508E-02 1.237106E-02 0.000000E+00 4 9.686457E-06 0.000000E+00 4.892040E-02 3.473560E-04 4.057711E-04 0.000000E+00 5 2.655305E-06 2.236059E-06 -9.781474E-03 1.224877E-04 1.715544E-04 0.000000E+00 6 2.655305E-06 -2.236059E-06 -9.606496E-03 7.576640E-06 9.494074E-06 0.000000E+00 7 5.757042E-08 0.000000E+00 -9.089353E-03 3.353254E-06 6.131580E-06 0.000000E+00 8 -3.542636E-07 0.000000E+00 4.425422E-01 1.008300E-06 1.080440E-06 0.000000E+00 :INFO : / 0.468D+01 0.126D+02 :INFO : Ratio Explained 2.909E-07 Expected diagonalization 3.4789E-06 2.5000E-04 :INFO : Singular value 8.373E+00 Weight 1.000E+00 Projections -6.582E-04 -3.532E-03 :INFO : Singular value 3.146E-01 Weight 1.000E+00 Projections 1.127E-03 -1.641E-03 :INFO : Singular value 1.239E-02 Weight 9.996E-01 Projections 2.275E-04 2.267E-03 :INFO : Singular value 4.087E-04 Weight 7.277E-01 Projections 1.247E-03 -2.613E-03 :INFO : Singular value 1.709E-04 Weight 3.184E-01 Projections 4.190E-03 8.061E-04 :INFO : Singular value 9.530E-06 Weight 1.451E-03 Projections 1.673E-03 -1.028E-05 :INFO : Singular value 6.111E-06 Weight 5.972E-04 Projections 2.027E-03 3.038E-07 :INFO : Singular value 1.074E-06 Weight 1.847E-05 Projections -4.899E-05 5.883E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 176.93 1.770E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 178.53 6.251E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.260D-01 0.200D+00 0.304D+02 0.260D-01 :DIRM : MEMORY 8/8 RESCALE 3.60 RED 0.976 PRED 0.005 NEXT 0.005 COND 1.05E+00 :INFOA : Angle MSEC to MSR1 Full 26.02 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.431E-06 |PRATT|= 7.059E-03 ANGLE= 21.5 DEGREES :DIRQ : |MSR1|= 8.582E-06 |PRATT|= 6.894E-03 ANGLE= 47.8 DEGREES :DIR : |MSR1|= 1.275E-05 |PRATT|= 9.867E-03 ANGLE= 36.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.026 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3209954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228134 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418468 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76848395 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.795 -0.674 -5.755 0.000 partial forces :FOR003: 3.ATOM 22.972 -22.485 4.704 0.000 partial forces :FOR004: 4.ATOM 21.750 11.142 14.548 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.755 0.000 -0.674 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.485 partial forces :FCA004: 4.ATOM 11.142 14.548 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.755303593 0.000000000 -0.674143580 partial forces :FGL003: 3.ATOM 4.703987242 0.000000000 -22.485231952 partial forces :FGL004: 4.ATOM 11.141831582 14.547713852 11.717160316 partial forces ------- LaVO3.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99906 *10**21 V / m**2 V20 TOT/SRF= -1.13987 -0.02557 V22 TOT/SRF= 0.46306 0.00617 V22M TOT/SRF= -1.25798 -0.04716 V21 TOT/SRF= -0.42994 -0.00652 V21M TOT/SRF= -0.54993 -0.00487 1.12116 -1.25798 -0.42994 1.99906 0.00000 0.00000 -1.25798 0.19505 -0.54993 0.00000 -0.23382 0.00000 -0.42994 -0.54993 -1.31620 0.00000 0.00000 -1.76524 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76607 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28855E+00 :EFG002: EFG = -11.41530 *10**21 V / m**2 V20 TOT/SRF= 2.61609 0.00735 V22 TOT/SRF= -3.41744 -0.01249 V22M TOT/SRF= 9.29668 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92784 9.29668 0.00000 -11.41530 0.00000 0.00000 9.29668 1.90704 0.00000 0.00000 8.39450 0.00000 0.00000 0.00000 3.02080 0.00000 0.00000 3.02080 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71651E+00 :EFG003: EFG = 3.96658 *10**21 V / m**2 V20 TOT/SRF= 3.43516 0.62779 V22 TOT/SRF= -0.70784 0.09526 V22M TOT/SRF= -0.30525 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69112 -0.30525 0.00000 -2.75414 0.00000 0.00000 -0.30525 -1.27545 0.00000 0.00000 -1.21244 0.00000 0.00000 0.00000 3.96658 0.00000 0.00000 3.96658 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38867 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81177 *10**21 V / m**2 V20 TOT/SRF= 1.06744 0.16536 V22 TOT/SRF= 1.30241 0.27925 V22M TOT/SRF= -0.53006 0.06379 V21 TOT/SRF= -2.82809 -0.53498 V21M TOT/SRF= -0.81827 0.01568 0.68613 -0.53006 -2.82809 3.81177 0.00000 0.00000 -0.53006 -1.91870 -0.81827 0.00000 -2.84776 0.00000 -2.82809 -0.81827 1.23257 0.00000 0.00000 -0.96401 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49419 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.568053728 -1.001907642 -5.477171112 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.848995410 -53.775793041 21.323000557 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.770256008 26.978388463 42.904011127 37.034003624 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457101E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457101E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187759E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187759E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233435E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233435E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192742E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192742E-03 :DEN : DENSITY INTEGRAL = -30184.33015607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92826 -0.92826 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82714 -0.92826 -0.89888 v5,v5c,v5x -1.82714 -0.92826 -0.89888 :VZERY:v0,v0c,v0x -1.22126 -0.29036 -0.93090 v5,v5c,v5x -1.22126 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87922 -0.96772 -0.91150 v5,v5c,v5x -1.87922 -0.96772 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 188 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 204 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229426 -4.0227471 -4.0225708 -4.0223892 -2.1129691 :EIG00006: -2.1120516 -2.1119540 -2.1107797 -2.1009179 -2.1006801 :EIG00011: -2.0998323 -2.0995909 -2.0969816 -2.0964264 -2.0953823 :EIG00016: -2.0950799 -1.6363526 -1.6317136 -1.6276334 -1.6243565 :EIG00021: -0.7223184 -0.6818144 -0.6774701 -0.6646512 -0.6567251 :EIG00026: -0.6532245 -0.6304200 -0.6301233 -0.6256429 -0.6223928 :EIG00031: -0.6103502 -0.6081029 -0.4456671 -0.4410006 -0.4370141 :EIG00036: -0.4337759 -0.4214170 -0.4150331 -0.4122830 -0.4094643 :EIG00041: -0.4072216 -0.3813522 -0.3612783 -0.3586509 0.2400126 :EIG00046: 0.2597945 0.2707460 0.2765054 0.3162841 0.3192435 :EIG00051: 0.3225612 0.3490369 0.3503363 0.3521380 0.3617475 :EIG00056: 0.3690284 0.3768651 0.3775951 0.3837149 0.3847389 :EIG00061: 0.3890022 0.3955485 0.4069152 0.4268233 0.4323769 :EIG00066: 0.4506149 0.4594242 0.4722154 0.4788268 0.4810559 :EIG00071: 0.4988861 0.5094853 0.5147926 0.5163045 0.5196467 :EIG00076: 0.5271599 0.5412598 0.5505277 0.5530120 0.5584502 :EIG00081: 0.7170606 0.7286349 0.7308666 0.7434820 0.8043811 :EIG00086: 0.8047318 0.8207969 0.8294206 0.8367911 0.8403189 :EIG00091: 0.8505522 0.8516745 0.8999217 0.9050744 0.9069148 :EIG00096: 0.9137090 0.9151555 0.9201953 0.9218189 0.9252648 :EIG00101: 0.9291822 0.9310249 0.9320543 0.9331325 0.9341805 :EIG00106: 0.9374326 0.9387582 0.9388599 0.9394247 0.9406591 :EIG00111: 0.9432751 0.9444714 0.9455118 0.9482225 0.9486723 :EIG00116: 0.9500001 0.9514370 0.9527730 0.9547663 0.9554030 :EIG00121: 0.9561637 0.9591162 0.9597043 0.9621881 0.9711325 :EIG00126: 0.9937938 1.0071831 1.0137692 1.0160368 1.0207527 :EIG00131: 1.0486834 1.0757461 1.0830095 1.0982301 1.0992358 :EIG00136: 1.1002731 1.1064397 1.1133975 1.1191129 1.1341179 :EIG00141: 1.1368173 1.1606599 1.1944609 1.1992036 1.2131710 :EIG00146: 1.2257346 1.2283934 1.2356380 1.2441356 1.3783501 :EIG00151: 1.4538616 1.4625201 1.5237633 1.5531928 1.5910644 :EIG00156: 1.6538954 1.6833526 1.6873094 1.6936433 1.7096663 :EIG00161: 1.7201181 1.7325662 1.7492558 1.7607493 1.7721006 :EIG00166: 1.7730014 1.7886938 1.8136712 1.8147420 1.8312806 :EIG00171: 1.8375966 1.8765046 1.8909785 1.9086333 1.9132157 :EIG00176: 1.9480325 1.9627058 1.9673465 1.9980116 2.0056958 :EIG00181: 2.0506905 2.0674212 2.0757821 2.1087303 2.1123445 :EIG00186: 2.1399819 2.1451798 2.1517931 2.1595956 2.2357993 :EIG00191: 2.2456859 2.2485131 2.2676598 2.2740369 2.2902470 :EIG00196: 2.3013388 2.3063353 2.3248906 2.3275557 2.4013440 :EIG00201: 2.4089882 2.4188742 2.4373664 2.4658547 2.4814301 :EIG00206: 2.4942709 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4126 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5019 0.3746 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3487 0.1517 0.3661 2.3620 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09886 -1.20220 0.18553 -1.28438 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724311 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92148 9.28246 1.90308 3.01840 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40655 -0.22344 -0.76203 3.16859 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48146 -0.60702 -1.50492 1.02346 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.939415 :SUM : SUM OF EIGENVALUES = -84.998463956 :XSUM : SUM OF EIGENVALUES = -118.386830817 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010150385 Phidc= 30.5073993276 Eimp-TrlogGimp= -2.8917520491 Tr(Sigma*G)/2-Phidc= -19.4063842892 = 16.8337832147 sum_i Sigma_oo(i)*n(i)/2= 17.4424009846 *n/2= 17.5274725845 :EORB -5.70537224832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077098493 Ry :2S 001: 2S -43.155013920 Ry :2PP001: 2P* -36.189693251 Ry :2P 001: 2P -35.668035711 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.430733320 0.327725865 -0.279511986 0.000000000 :1S 002: 1S -2844.592375014 Ry :2S 002: 2S -451.578000095 Ry :2PP002: 2P* -425.792105248 Ry :2P 002: 2P -395.426829932 Ry :3S 002: 3S -95.583388668 Ry :3PP002: 3P* -84.717403571 Ry :3P 002: 3P -78.798925100 Ry :3DD002: 3D* -59.777104191 Ry :3D 002: 3D -58.510949768 Ry :4S 002: 4S -18.288207636 Ry :4PP002: 4P* -14.291273638 Ry :4P 002: 4P -13.033364031 Ry :4DD002: 4D* -6.484607679 Ry :4D 002: 4D -6.266436417 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.427928220 31.288365694 -16.618551988 0.000000000 :1S 003: 1S -36.456931247 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.178094387 -15.835788796 -28.354577318 -25.315631449 :1S 004: 1S -36.455214158 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216203 0.000000 9866.113807 9983.330010 :RTO002: 2 491.749681 0.000000 537553.462450 538045.212131 :RTO003: 3 14.967725 0.000000 304.062656 319.030381 :RTO004: 4 14.962646 0.000000 304.064470 319.027116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2442086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5344554 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419051 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93386 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3209954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228134 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418468 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000652 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000586 :DIS : CHARGE DISTANCE ( 0.0023924 for atom 1 spin 1) 0.0005211 :BIG check (qbig,qrms,qtot) 0.797D-03 0.757D-03 0.521D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51038 DISTAN 4.326E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.882E-03 % Step History 1 5.9761E-02 2.5605E+00 4.1577E-02 1.0000E+00 2 4.5602E-02 7.0511E-01 1.6742E-02 1.0000E+00 3 4.5389E-02 4.8878E-02 4.7346E-02 1.0000E+00 4 5.6645E-02 9.9990E+00 8.6059E-01 1.0000E+00 5 4.5751E-02 9.4333E-01 5.6544E-02 1.0000E+00 6 4.2106E-02 6.4261E+00 4.5588E-02 1.0000E+00 7 3.0494E-02 9.7625E-01 4.5626E-03 1.0000E+00 8 2.5967E-02 9.7625E-01 4.9385E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 98 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 7.876167E-01 0.000000E+00 1.975321E-02 7.146541E+00 7.892239E+00 0.000000E+00 2 5.328194E-02 0.000000E+00 6.848781E-02 6.405575E-01 6.954025E-01 0.000000E+00 3 -1.761806E-03 0.000000E+00 4.847475E-02 2.051530E-01 2.433293E-01 0.000000E+00 4 4.272310E-05 0.000000E+00 -1.093861E-02 7.425481E-03 7.825768E-03 0.000000E+00 5 1.211772E-05 0.000000E+00 -1.059774E-02 3.115133E-04 3.807399E-04 0.000000E+00 6 1.842036E-06 0.000000E+00 -1.010585E-02 7.459518E-06 1.081734E-05 0.000000E+00 7 -1.125251E-08 7.241079E-08 4.812996E-01 3.236925E-06 4.761304E-06 0.000000E+00 8 -1.125251E-08 -7.241079E-08 2.528204E-01 7.706991E-07 8.032622E-07 0.000000E+00 :INFO : / 0.407D+01 0.907D+01 :INFO : Ratio Explained 2.154E-07 Expected diagonalization 1.4195E-05 2.5000E-04 :INFO : Singular value 8.013E+00 Weight 1.000E+00 Projections 1.826E-03 -3.683E-03 :INFO : Singular value 6.999E-01 Weight 1.000E+00 Projections -1.844E-04 -5.738E-04 :INFO : Singular value 2.383E-01 Weight 1.000E+00 Projections 8.719E-04 -2.059E-03 :INFO : Singular value 7.829E-03 Weight 9.990E-01 Projections 3.618E-03 -1.496E-03 :INFO : Singular value 3.808E-04 Weight 6.988E-01 Projections 1.749E-03 2.071E-03 :INFO : Singular value 1.086E-05 Weight 1.884E-03 Projections 2.091E-03 -1.210E-06 :INFO : Singular value 4.744E-06 Weight 3.600E-04 Projections -3.891E-05 1.818E-06 :INFO : Singular value 8.021E-07 Weight 1.029E-05 Projections 7.331E-05 -4.780E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 177.05 2.631E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.46 2.497E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.238D-01 0.200D+00 0.361D+02 0.238D-01 :DIRM : MEMORY 8/8 RESCALE 3.68 RED 0.998 PRED 0.005 NEXT 0.004 COND 1.00E+00 :INFOA : Angle MSEC to MSR1 Full 55.48 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.349E-05 |PRATT|= 7.184E-03 ANGLE= 158.1 DEGREES :DIRQ : |MSR1|= 1.336E-05 |PRATT|= 6.889E-03 ANGLE= 135.9 DEGREES :DIR : |MSR1|= 1.899E-05 |PRATT|= 9.953E-03 ANGLE= 145.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.024 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3210190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319222 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228111 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418459 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76847979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.796 -0.674 -5.757 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.487 4.704 0.000 partial forces :FOR004: 4.ATOM 21.752 11.143 14.549 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.757 0.000 -0.674 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.143 14.549 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756683098 0.000000000 -0.674181777 partial forces :FGL003: 3.ATOM 4.704448569 0.000000000 -22.487427347 partial forces :FGL004: 4.ATOM 11.142599667 14.549433809 11.718372175 partial forces ------- LaVO3.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99914 *10**21 V / m**2 V20 TOT/SRF= -1.13991 -0.02557 V22 TOT/SRF= 0.46307 0.00617 V22M TOT/SRF= -1.25803 -0.04716 V21 TOT/SRF= -0.42996 -0.00652 V21M TOT/SRF= -0.54994 -0.00487 1.12119 -1.25803 -0.42996 1.99914 0.00000 0.00000 -1.25803 0.19506 -0.54994 0.00000 -0.23384 0.00000 -0.42996 -0.54994 -1.31625 0.00000 0.00000 -1.76530 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76606 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28855E+00 :EFG002: EFG = -11.41530 *10**21 V / m**2 V20 TOT/SRF= 2.61608 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29668 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92783 9.29668 0.00000 -11.41530 0.00000 0.00000 9.29668 1.90704 0.00000 0.00000 8.39451 0.00000 0.00000 0.00000 3.02079 0.00000 0.00000 3.02079 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71651E+00 :EFG003: EFG = 3.96657 *10**21 V / m**2 V20 TOT/SRF= 3.43515 0.62779 V22 TOT/SRF= -0.70786 0.09526 V22M TOT/SRF= -0.30527 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69115 -0.30527 0.00000 -2.75417 0.00000 0.00000 -0.30527 -1.27542 0.00000 0.00000 -1.21240 0.00000 0.00000 0.00000 3.96657 0.00000 0.00000 3.96657 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38869 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81176 *10**21 V / m**2 V20 TOT/SRF= 1.06743 0.16536 V22 TOT/SRF= 1.30241 0.27925 V22M TOT/SRF= -0.53007 0.06379 V21 TOT/SRF= -2.82809 -0.53498 V21M TOT/SRF= -0.81828 0.01568 0.68613 -0.53007 -2.82809 3.81176 0.00000 0.00000 -0.53007 -1.91869 -0.81828 0.00000 -2.84777 0.00000 -2.82809 -0.81828 1.23257 0.00000 0.00000 -0.96399 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49420 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.561983635 -1.002412068 -5.470907786 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.845671671 -53.772513674 21.322253734 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.766872454 26.977378178 42.901362367 37.032073280 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457100E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457100E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187767E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187767E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233464E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233464E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192770E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192770E-03 :DEN : DENSITY INTEGRAL = -30184.32980830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92826 -0.92826 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82714 -0.92826 -0.89888 v5,v5c,v5x -1.82714 -0.92826 -0.89888 :VZERY:v0,v0c,v0x -1.22126 -0.29036 -0.93090 v5,v5c,v5x -1.22126 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87922 -0.96772 -0.91150 v5,v5c,v5x -1.87922 -0.96772 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 187 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 201 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229427 -4.0227472 -4.0225709 -4.0223892 -2.1129693 :EIG00006: -2.1120517 -2.1119541 -2.1107799 -2.1009179 -2.1006800 :EIG00011: -2.0998322 -2.0995909 -2.0969815 -2.0964263 -2.0953822 :EIG00016: -2.0950797 -1.6363533 -1.6317143 -1.6276342 -1.6243572 :EIG00021: -0.7223182 -0.6818142 -0.6774699 -0.6646511 -0.6567251 :EIG00026: -0.6532244 -0.6304197 -0.6301230 -0.6256428 -0.6223924 :EIG00031: -0.6103501 -0.6081025 -0.4456675 -0.4410010 -0.4370146 :EIG00036: -0.4337763 -0.4214175 -0.4150336 -0.4122834 -0.4094647 :EIG00041: -0.4072220 -0.3813525 -0.3612787 -0.3586512 0.2400130 :EIG00046: 0.2597949 0.2707464 0.2765057 0.3162843 0.3192439 :EIG00051: 0.3225617 0.3490373 0.3503366 0.3521384 0.3617478 :EIG00056: 0.3690286 0.3768652 0.3775953 0.3837152 0.3847392 :EIG00061: 0.3890024 0.3955488 0.4069155 0.4268234 0.4323771 :EIG00066: 0.4506150 0.4594243 0.4722156 0.4788268 0.4810561 :EIG00071: 0.4988863 0.5094854 0.5147928 0.5163048 0.5196471 :EIG00076: 0.5271603 0.5412601 0.5505280 0.5530122 0.5584505 :EIG00081: 0.7170607 0.7286350 0.7308668 0.7434822 0.8043812 :EIG00086: 0.8047318 0.8207969 0.8294207 0.8367912 0.8403190 :EIG00091: 0.8505521 0.8516745 0.8999216 0.9050745 0.9069147 :EIG00096: 0.9137086 0.9151550 0.9201943 0.9218179 0.9252638 :EIG00101: 0.9291814 0.9310241 0.9320536 0.9331315 0.9341793 :EIG00106: 0.9374315 0.9387572 0.9388589 0.9394236 0.9406580 :EIG00111: 0.9432742 0.9444703 0.9455107 0.9482214 0.9486713 :EIG00116: 0.9499990 0.9514360 0.9527719 0.9547653 0.9554019 :EIG00121: 0.9561626 0.9591151 0.9597032 0.9621870 0.9711318 :EIG00126: 0.9937933 1.0071830 1.0137690 1.0160365 1.0207526 :EIG00131: 1.0486832 1.0757460 1.0830095 1.0982301 1.0992357 :EIG00136: 1.1002731 1.1064397 1.1133974 1.1191128 1.1341178 :EIG00141: 1.1368172 1.1606598 1.1944606 1.1992034 1.2131709 :EIG00146: 1.2257345 1.2283932 1.2356378 1.2441353 1.3783502 :EIG00151: 1.4538617 1.4625202 1.5237634 1.5531929 1.5910645 :EIG00156: 1.6538957 1.6833527 1.6873096 1.6936434 1.7096665 :EIG00161: 1.7201183 1.7325664 1.7492559 1.7607496 1.7721009 :EIG00166: 1.7730015 1.7886940 1.8136713 1.8147422 1.8312809 :EIG00171: 1.8375967 1.8765047 1.8909786 1.9086334 1.9132159 :EIG00176: 1.9480327 1.9627060 1.9673468 1.9980119 2.0056961 :EIG00181: 2.0506907 2.0674214 2.0757822 2.1087305 2.1123447 :EIG00186: 2.1399820 2.1451799 2.1517932 2.1595958 2.2357994 :EIG00191: 2.2456859 2.2485133 2.2676599 2.2740370 2.2902471 :EIG00196: 2.3013390 2.3063354 2.3248909 2.3275559 2.4013442 :EIG00201: 2.4089884 2.4188743 2.4373666 2.4658548 2.4814304 :EIG00206: 2.4942711 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534456 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4126 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5019 0.3746 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3487 0.1517 0.3661 2.3620 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09884 -1.20218 0.18553 -1.28437 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92148 9.28245 1.90309 3.01839 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40655 -0.22344 -0.76204 3.16859 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48146 -0.60702 -1.50491 1.02346 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.939412 :SUM : SUM OF EIGENVALUES = -84.998457012 :XSUM : SUM OF EIGENVALUES = -118.386801892 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010150385 Phidc= 30.5073993276 Eimp-TrlogGimp= -2.8917520491 Tr(Sigma*G)/2-Phidc= -19.4063842892 = 16.8337832147 sum_i Sigma_oo(i)*n(i)/2= 17.4424009846 *n/2= 17.5274725845 :EORB -5.70537224832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077098053 Ry :2S 001: 2S -43.155014151 Ry :2PP001: 2P* -36.189693414 Ry :2P 001: 2P -35.668035879 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.433904145 0.328155592 -0.283877993 0.000000000 :1S 002: 1S -2844.592377295 Ry :2S 002: 2S -451.578002349 Ry :2PP002: 2P* -425.792107513 Ry :2P 002: 2P -395.426832193 Ry :3S 002: 3S -95.583390776 Ry :3PP002: 3P* -84.717405688 Ry :3P 002: 3P -78.798927206 Ry :3DD002: 3D* -59.777106324 Ry :3D 002: 3D -58.510951897 Ry :4S 002: 4S -18.288209304 Ry :4PP002: 4P* -14.291275279 Ry :4P 002: 4P -13.033365639 Ry :4DD002: 4D* -6.484609214 Ry :4D 002: 4D -6.266437941 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.427610802 31.288050986 -16.618467820 0.000000000 :1S 003: 1S -36.456931779 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.177723840 -15.835813509 -28.354261734 -25.315366729 :1S 004: 1S -36.455213833 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216208 0.000000 9866.113799 9983.330006 :RTO002: 2 491.751001 0.000000 537553.462531 538045.213532 :RTO003: 3 14.967728 0.000000 304.062656 319.030384 :RTO004: 4 14.962631 0.000000 304.064470 319.027101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2442038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5344555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227936 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419056 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366337 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93389 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3210190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319222 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228111 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418459 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365831 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000671 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000565 :DIS : CHARGE DISTANCE ( 0.0023945 for atom 1 spin 1) 0.0005192 :BIG check (qbig,qrms,qtot) 0.798D-03 0.758D-03 0.519D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51038 DISTAN 4.347E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.885E-03 % Step History 1 4.5602E-02 7.0511E-01 1.6742E-02 1.0000E+00 2 4.5389E-02 4.8878E-02 4.7346E-02 1.0000E+00 3 5.6645E-02 9.9990E+00 8.6059E-01 1.0000E+00 4 4.5751E-02 9.4333E-01 5.6544E-02 1.0000E+00 5 4.2106E-02 6.4261E+00 4.5588E-02 1.0000E+00 6 3.0494E-02 9.7625E-01 4.5626E-03 1.0000E+00 7 2.5967E-02 9.9757E-01 4.9385E-03 1.0000E+00 8 2.3820E-02 9.9757E-01 4.1539E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 99 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.441567E+00 0.000000E+00 7.038776E-02 7.007106E+00 8.390112E+00 0.000000E+00 2 1.449139E-01 0.000000E+00 5.029653E-02 6.675779E-01 7.827511E-01 0.000000E+00 3 3.588597E-02 0.000000E+00 -9.494483E-03 2.099965E-01 2.855644E-01 0.000000E+00 4 6.143026E-04 0.000000E+00 -9.345612E-03 1.087470E-01 1.579722E-01 0.000000E+00 5 2.762956E-05 0.000000E+00 -8.871747E-03 6.440091E-03 6.411353E-03 0.000000E+00 6 -1.399672E-06 0.000000E+00 4.483757E-01 1.296344E-04 1.940057E-04 0.000000E+00 7 8.619319E-08 0.000000E+00 7.440439E-01 1.931645E-06 1.798996E-06 0.000000E+00 8 2.068434E-06 0.000000E+00 3.376173E-01 1.333282E-06 2.447885E-06 0.000000E+00 :INFO : / 0.265D+01 0.486D+01 :INFO : Ratio Explained 3.168E-07 Expected diagonalization 4.5324E-06 2.5000E-04 :INFO : Singular value 8.607E+00 Weight 1.000E+00 Projections 7.850E-04 -3.802E-03 :INFO : Singular value 7.903E-01 Weight 1.000E+00 Projections 1.456E-03 -5.288E-04 :INFO : Singular value 2.896E-01 Weight 1.000E+00 Projections 3.389E-03 1.114E-03 :INFO : Singular value 1.506E-01 Weight 1.000E+00 Projections 2.090E-03 -2.420E-03 :INFO : Singular value 6.416E-03 Weight 9.985E-01 Projections 2.492E-03 -9.819E-04 :INFO : Singular value 1.937E-04 Weight 3.751E-01 Projections 3.472E-05 1.419E-03 :INFO : Singular value 2.448E-06 Weight 9.589E-05 Projections 7.428E-05 -9.133E-07 :INFO : Singular value 1.799E-06 Weight 5.175E-05 Projections -6.999E-05 3.824E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 22.72 3.337E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 178.09 2.596E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.93 :INFO : Bounds 0.228D-01 0.200D+00 0.320D+02 0.228D-01 :DIRM : MEMORY 8/8 RESCALE 3.82 RED 1.003 PRED 0.004 NEXT 0.005 COND 1.08E+00 :INFOA : Angle MSEC to MSR1 Full 1.72 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.491E-05 |PRATT|= 7.498E-03 ANGLE= 11.4 DEGREES :DIRQ : |MSR1|= 4.024E-05 |PRATT|= 6.899E-03 ANGLE= 36.3 DEGREES :DIR : |MSR1|= 6.030E-05 |PRATT|= 1.019E-02 ANGLE= 25.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.023 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3209579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228109 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418476 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365855 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76848309 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.794 -0.674 -5.755 0.000 partial forces :FOR003: 3.ATOM 22.971 -22.484 4.704 0.000 partial forces :FOR004: 4.ATOM 21.749 11.142 14.547 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.755 0.000 -0.674 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.484 partial forces :FCA004: 4.ATOM 11.142 14.547 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.754785779 0.000000000 -0.674256476 partial forces :FGL003: 3.ATOM 4.703785914 0.000000000 -22.484462688 partial forces :FGL004: 4.ATOM 11.141564669 14.547100633 11.716706551 partial forces ------- LaVO3.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99896 *10**21 V / m**2 V20 TOT/SRF= -1.13982 -0.02557 V22 TOT/SRF= 0.46304 0.00617 V22M TOT/SRF= -1.25791 -0.04716 V21 TOT/SRF= -0.42992 -0.00652 V21M TOT/SRF= -0.54991 -0.00487 1.12112 -1.25791 -0.42992 1.99896 0.00000 0.00000 -1.25791 0.19503 -0.54991 0.00000 -0.23380 0.00000 -0.42992 -0.54991 -1.31615 0.00000 0.00000 -1.76517 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76608 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28854E+00 :EFG002: EFG = -11.41531 *10**21 V / m**2 V20 TOT/SRF= 2.61610 0.00735 V22 TOT/SRF= -3.41744 -0.01249 V22M TOT/SRF= 9.29668 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92785 9.29668 0.00000 -11.41531 0.00000 0.00000 9.29668 1.90703 0.00000 0.00000 8.39449 0.00000 0.00000 0.00000 3.02082 0.00000 0.00000 3.02082 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71651E+00 :EFG003: EFG = 3.96652 *10**21 V / m**2 V20 TOT/SRF= 3.43511 0.62779 V22 TOT/SRF= -0.70784 0.09526 V22M TOT/SRF= -0.30525 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69109 -0.30525 0.00000 -2.75411 0.00000 0.00000 -0.30525 -1.27542 0.00000 0.00000 -1.21241 0.00000 0.00000 0.00000 3.96652 0.00000 0.00000 3.96652 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38868 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81171 *10**21 V / m**2 V20 TOT/SRF= 1.06743 0.16536 V22 TOT/SRF= 1.30239 0.27925 V22M TOT/SRF= -0.53006 0.06379 V21 TOT/SRF= -2.82804 -0.53498 V21M TOT/SRF= -0.81827 0.01568 0.68611 -0.53006 -2.82804 3.81171 0.00000 0.00000 -0.53006 -1.91867 -0.81827 0.00000 -2.84773 0.00000 -2.82804 -0.81827 1.23256 0.00000 0.00000 -0.96398 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49420 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.564025942 -0.997255681 -5.473925994 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.848231957 -53.774755004 21.323547191 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.769334893 26.977780915 42.903271542 37.033741789 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187754E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187754E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233429E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233429E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192730E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192730E-03 :DEN : DENSITY INTEGRAL = -30184.32974860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92826 -0.92826 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82714 -0.92826 -0.89888 v5,v5c,v5x -1.82714 -0.92826 -0.89888 :VZERY:v0,v0c,v0x -1.22126 -0.29036 -0.93090 v5,v5c,v5x -1.22126 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87922 -0.96772 -0.91150 v5,v5c,v5x -1.87922 -0.96772 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229372 -4.0227417 -4.0225654 -4.0223838 -2.1129637 :EIG00006: -2.1120462 -2.1119486 -2.1107744 -2.1009129 -2.1006750 :EIG00011: -2.0998273 -2.0995859 -2.0969768 -2.0964215 -2.0953774 :EIG00016: -2.0950750 -1.6363556 -1.6317167 -1.6276365 -1.6243596 :EIG00021: -0.7223185 -0.6818145 -0.6774703 -0.6646515 -0.6567256 :EIG00026: -0.6532249 -0.6304197 -0.6301230 -0.6256431 -0.6223924 :EIG00031: -0.6103502 -0.6081023 -0.4456694 -0.4410031 -0.4370167 :EIG00036: -0.4337784 -0.4214197 -0.4150356 -0.4122855 -0.4094667 :EIG00041: -0.4072240 -0.3813542 -0.3612803 -0.3586529 0.2400133 :EIG00046: 0.2597955 0.2707463 0.2765060 0.3162854 0.3192452 :EIG00051: 0.3225630 0.3490373 0.3503364 0.3521384 0.3617479 :EIG00056: 0.3690285 0.3768652 0.3775953 0.3837154 0.3847392 :EIG00061: 0.3890026 0.3955487 0.4069153 0.4268232 0.4323772 :EIG00066: 0.4506148 0.4594240 0.4722152 0.4788263 0.4810559 :EIG00071: 0.4988858 0.5094851 0.5147924 0.5163050 0.5196474 :EIG00076: 0.5271603 0.5412600 0.5505280 0.5530122 0.5584505 :EIG00081: 0.7170639 0.7286381 0.7308700 0.7434855 0.8043842 :EIG00086: 0.8047352 0.8208001 0.8294240 0.8367947 0.8403225 :EIG00091: 0.8505552 0.8516778 0.8999242 0.9050783 0.9069172 :EIG00096: 0.9137074 0.9151543 0.9201920 0.9218159 0.9252616 :EIG00101: 0.9291802 0.9310230 0.9320531 0.9331293 0.9341770 :EIG00106: 0.9374292 0.9387554 0.9388569 0.9394215 0.9406557 :EIG00111: 0.9432730 0.9444682 0.9455085 0.9482192 0.9486691 :EIG00116: 0.9499967 0.9514339 0.9527695 0.9547630 0.9553996 :EIG00121: 0.9561603 0.9591131 0.9597009 0.9621847 0.9711298 :EIG00126: 0.9937916 1.0071860 1.0137676 1.0160350 1.0207514 :EIG00131: 1.0486814 1.0757472 1.0830088 1.0982309 1.0992362 :EIG00136: 1.1002733 1.1064392 1.1133969 1.1191118 1.1341190 :EIG00141: 1.1368174 1.1606590 1.1944587 1.1992014 1.2131695 :EIG00146: 1.2257331 1.2283919 1.2356364 1.2441335 1.3783494 :EIG00151: 1.4538608 1.4625191 1.5237624 1.5531920 1.5910636 :EIG00156: 1.6538960 1.6833522 1.6873087 1.6936424 1.7096661 :EIG00161: 1.7201181 1.7325653 1.7492548 1.7607494 1.7721010 :EIG00166: 1.7730011 1.7886938 1.8136705 1.8147415 1.8312806 :EIG00171: 1.8375962 1.8765041 1.8909779 1.9086327 1.9132158 :EIG00176: 1.9480318 1.9627057 1.9673462 1.9980110 2.0056953 :EIG00181: 2.0506904 2.0674210 2.0757814 2.1087302 2.1123448 :EIG00186: 2.1399807 2.1451799 2.1517929 2.1595952 2.2357984 :EIG00191: 2.2456849 2.2485125 2.2676592 2.2740361 2.2902463 :EIG00196: 2.3013382 2.3063346 2.3248900 2.3275548 2.4013436 :EIG00201: 2.4089878 2.4188737 2.4373662 2.4658537 2.4814299 :EIG00206: 2.4942704 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534432 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4125 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5019 0.3746 0.5891 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3487 0.1517 0.3661 2.3620 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09886 -1.20222 0.18555 -1.28441 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92147 9.28244 1.90309 3.01837 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641907 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40650 -0.22345 -0.76196 3.16846 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636631 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48143 -0.60703 -1.50485 1.02342 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.939345 :SUM : SUM OF EIGENVALUES = -84.998385437 :XSUM : SUM OF EIGENVALUES = -118.386641639 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010150385 Phidc= 30.5073993276 Eimp-TrlogGimp= -2.8917520491 Tr(Sigma*G)/2-Phidc= -19.4063842892 = 16.8337832147 sum_i Sigma_oo(i)*n(i)/2= 17.4424009846 *n/2= 17.5274725845 :EORB -5.70537224832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077092851 Ry :2S 001: 2S -43.155007285 Ry :2PP001: 2P* -36.189686706 Ry :2P 001: 2P -35.668029161 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.430037097 0.323792851 -0.283001934 0.000000000 :1S 002: 1S -2844.592380275 Ry :2S 002: 2S -451.578005012 Ry :2PP002: 2P* -425.792110222 Ry :2P 002: 2P -395.426834884 Ry :3S 002: 3S -95.583393186 Ry :3PP002: 3P* -84.717408110 Ry :3P 002: 3P -78.798929619 Ry :3DD002: 3D* -59.777108758 Ry :3D 002: 3D -58.510954328 Ry :4S 002: 4S -18.288211760 Ry :4PP002: 4P* -14.291277748 Ry :4P 002: 4P -13.033368121 Ry :4DD002: 4D* -6.484611712 Ry :4D 002: 4D -6.266440442 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.427023476 31.287247553 -16.618728379 0.000000000 :1S 003: 1S -36.456931504 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.177008969 -15.835213500 -28.353746311 -25.315156550 :1S 004: 1S -36.455212332 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215987 0.000000 9866.113818 9983.329805 :RTO002: 2 491.754954 0.000000 537553.462569 538045.217523 :RTO003: 3 14.967739 0.000000 304.062656 319.030395 :RTO004: 4 14.962615 0.000000 304.064469 319.027085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2442235 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5344316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419072 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93399 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3209579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228109 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418476 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365855 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000188 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000669 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000508 :DIS : CHARGE DISTANCE ( 0.0023638 for atom 1 spin 1) 0.0005102 :BIG check (qbig,qrms,qtot) 0.788D-03 0.748D-03 0.510D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51037 DISTAN 4.354E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.865E-03 % Step History 1 4.5389E-02 4.8878E-02 4.7346E-02 1.0000E+00 2 5.6645E-02 9.9990E+00 8.6059E-01 1.0000E+00 3 4.5751E-02 9.4333E-01 5.6544E-02 1.0000E+00 4 4.2106E-02 6.4261E+00 4.5588E-02 1.0000E+00 5 3.0494E-02 9.7625E-01 4.5626E-03 1.0000E+00 6 2.5967E-02 9.9757E-01 4.9385E-03 1.0000E+00 7 2.3820E-02 1.0032E+00 4.1539E-03 1.0000E+00 8 2.2839E-02 1.0032E+00 4.6872E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 100 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 6.570425E-01 0.000000E+00 4.609089E-02 5.283156E+00 6.307126E+00 0.000000E+00 2 8.804515E-02 0.000000E+00 -1.491861E-02 2.592889E+00 2.284477E+00 0.000000E+00 3 6.428433E-03 0.000000E+00 -1.400005E-02 1.154336E-01 1.467864E-01 0.000000E+00 4 2.516463E-04 0.000000E+00 -1.356868E-02 5.259797E-03 1.013369E-02 0.000000E+00 5 3.140249E-05 0.000000E+00 4.092178E-01 3.145224E-03 3.096752E-03 0.000000E+00 6 -2.256420E-06 0.000000E+00 1.306558E-01 8.897281E-05 1.488845E-04 0.000000E+00 7 2.473588E-06 0.000000E+00 3.256804E-02 2.587633E-05 1.447619E-06 0.000000E+00 8 3.324380E-07 0.000000E+00 1.757545E-01 1.068307E-06 2.995399E-05 0.000000E+00 :INFO : / 0.279D+01 0.804D+01 :INFO : Ratio Explained 2.811E-07 Expected diagonalization 4.5261E+00 2.5000E-04 :INFO : Singular value 6.597E+00 Weight 1.000E+00 Projections 2.457E-03 -3.963E-03 :INFO : Singular value 2.211E+00 Weight 1.000E+00 Projections 3.360E-03 -2.787E-03 :INFO : Singular value 1.462E-01 Weight 1.000E+00 Projections 2.141E-03 -1.524E-03 :INFO : Singular value 1.010E-02 Weight 9.994E-01 Projections 2.271E-03 2.532E-04 :INFO : Singular value 3.099E-03 Weight 9.935E-01 Projections 1.138E-04 -6.654E-04 :INFO : Singular value 1.481E-04 Weight 2.597E-01 Projections -1.173E-05 8.891E-04 :INFO : Singular value 2.995E-05 Weight 1.415E-02 Projections 3.971E-05 4.745E-05 :INFO : Singular value 1.447E-06 Weight 3.352E-05 Projections -1.189E-04 -2.269E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 123.00 8.160E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 176.97 3.434E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.59 :INFO : Bounds 0.224D-01 0.200D+00 0.325D+02 0.224D-01 :DIRM : MEMORY 8/8 RESCALE 3.84 RED 0.996 PRED 0.005 NEXT 0.005 COND 8.25E-01 :INFOA : Angle MSEC to MSR1 Full 124.40 Limited by Atoms F by Step F :DIRP : |MSR1|= 8.888E-06 |PRATT|= 7.550E-03 ANGLE= 165.9 DEGREES :DIRQ : |MSR1|= 1.021E-05 |PRATT|= 6.826E-03 ANGLE= 145.6 DEGREES :DIR : |MSR1|= 1.354E-05 |PRATT|= 1.018E-02 ANGLE= 152.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.022 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3209699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319287 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418473 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76853143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.796 -0.673 -5.757 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.488 4.705 0.000 partial forces :FOR004: 4.ATOM 21.752 11.143 14.550 11.719 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.757 0.000 -0.673 partial forces :FCA003: 3.ATOM 4.705 0.000 -22.488 partial forces :FCA004: 4.ATOM 11.143 14.550 11.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756927928 0.000000000 -0.673462830 partial forces :FGL003: 3.ATOM 4.704818812 0.000000000 -22.487507451 partial forces :FGL004: 4.ATOM 11.142567415 14.549525231 11.718585239 partial forces ------- LaVO3.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99901 *10**21 V / m**2 V20 TOT/SRF= -1.13984 -0.02557 V22 TOT/SRF= 0.46305 0.00617 V22M TOT/SRF= -1.25794 -0.04716 V21 TOT/SRF= -0.42993 -0.00652 V21M TOT/SRF= -0.54992 -0.00487 1.12114 -1.25794 -0.42993 1.99901 0.00000 0.00000 -1.25794 0.19504 -0.54992 0.00000 -0.23381 0.00000 -0.42993 -0.54992 -1.31618 0.00000 0.00000 -1.76520 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76608 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28854E+00 :EFG002: EFG = -11.41531 *10**21 V / m**2 V20 TOT/SRF= 2.61610 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29668 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92784 9.29668 0.00000 -11.41531 0.00000 0.00000 9.29668 1.90703 0.00000 0.00000 8.39450 0.00000 0.00000 0.00000 3.02081 0.00000 0.00000 3.02081 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71651E+00 :EFG003: EFG = 3.96652 *10**21 V / m**2 V20 TOT/SRF= 3.43511 0.62779 V22 TOT/SRF= -0.70784 0.09526 V22M TOT/SRF= -0.30526 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69110 -0.30526 0.00000 -2.75412 0.00000 0.00000 -0.30526 -1.27542 0.00000 0.00000 -1.21240 0.00000 0.00000 0.00000 3.96652 0.00000 0.00000 3.96652 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38868 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81171 *10**21 V / m**2 V20 TOT/SRF= 1.06743 0.16536 V22 TOT/SRF= 1.30239 0.27925 V22M TOT/SRF= -0.53006 0.06379 V21 TOT/SRF= -2.82805 -0.53498 V21M TOT/SRF= -0.81827 0.01568 0.68611 -0.53006 -2.82805 3.81171 0.00000 0.00000 -0.53006 -1.91867 -0.81827 0.00000 -2.84774 0.00000 -2.82805 -0.81827 1.23256 0.00000 0.00000 -0.96397 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49420 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.565463344 -0.998525050 -5.475155702 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.847918920 -53.774507249 21.323322758 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.769063566 26.977834108 42.903072873 37.033473315 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457100E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457100E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187757E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187757E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233440E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233440E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192742E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192742E-03 :DEN : DENSITY INTEGRAL = -30184.32984588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92826 -0.92826 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82714 -0.92826 -0.89888 v5,v5c,v5x -1.82714 -0.92826 -0.89888 :VZERY:v0,v0c,v0x -1.22126 -0.29036 -0.93090 v5,v5c,v5x -1.22126 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87922 -0.96772 -0.91150 v5,v5c,v5x -1.87922 -0.96772 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229388 -4.0227433 -4.0225670 -4.0223854 -2.1129654 :EIG00006: -2.1120478 -2.1119502 -2.1107760 -2.1009144 -2.1006765 :EIG00011: -2.0998287 -2.0995874 -2.0969782 -2.0964229 -2.0953788 :EIG00016: -2.0950764 -1.6363548 -1.6317158 -1.6276357 -1.6243587 :EIG00021: -0.7223184 -0.6818144 -0.6774702 -0.6646514 -0.6567255 :EIG00026: -0.6532248 -0.6304198 -0.6301230 -0.6256430 -0.6223925 :EIG00031: -0.6103503 -0.6081024 -0.4456687 -0.4410024 -0.4370160 :EIG00036: -0.4337777 -0.4214190 -0.4150349 -0.4122848 -0.4094661 :EIG00041: -0.4072233 -0.3813536 -0.3612798 -0.3586523 0.2400131 :EIG00046: 0.2597953 0.2707463 0.2765059 0.3162850 0.3192448 :EIG00051: 0.3225626 0.3490372 0.3503364 0.3521384 0.3617478 :EIG00056: 0.3690285 0.3768651 0.3775953 0.3837153 0.3847392 :EIG00061: 0.3890025 0.3955487 0.4069153 0.4268232 0.4323771 :EIG00066: 0.4506148 0.4594240 0.4722153 0.4788264 0.4810559 :EIG00071: 0.4988859 0.5094852 0.5147925 0.5163049 0.5196473 :EIG00076: 0.5271603 0.5412600 0.5505279 0.5530122 0.5584505 :EIG00081: 0.7170629 0.7286372 0.7308690 0.7434845 0.8043833 :EIG00086: 0.8047342 0.8207991 0.8294230 0.8367937 0.8403214 :EIG00091: 0.8505543 0.8516768 0.8999234 0.9050771 0.9069165 :EIG00096: 0.9137078 0.9151546 0.9201929 0.9218167 0.9252625 :EIG00101: 0.9291807 0.9310235 0.9320534 0.9331302 0.9341780 :EIG00106: 0.9374302 0.9387561 0.9388577 0.9394224 0.9406566 :EIG00111: 0.9432735 0.9444691 0.9455094 0.9482201 0.9486700 :EIG00116: 0.9499976 0.9514348 0.9527705 0.9547639 0.9554006 :EIG00121: 0.9561613 0.9591139 0.9597018 0.9621857 0.9711305 :EIG00126: 0.9937922 1.0071851 1.0137680 1.0160355 1.0207517 :EIG00131: 1.0486820 1.0757468 1.0830090 1.0982307 1.0992361 :EIG00136: 1.1002733 1.1064393 1.1133970 1.1191121 1.1341186 :EIG00141: 1.1368174 1.1606593 1.1944593 1.1992020 1.2131699 :EIG00146: 1.2257335 1.2283923 1.2356369 1.2441341 1.3783496 :EIG00151: 1.4538610 1.4625194 1.5237626 1.5531923 1.5910639 :EIG00156: 1.6538959 1.6833523 1.6873089 1.6936426 1.7096662 :EIG00161: 1.7201181 1.7325656 1.7492551 1.7607494 1.7721009 :EIG00166: 1.7730012 1.7886938 1.8136707 1.8147417 1.8312806 :EIG00171: 1.8375963 1.8765042 1.8909781 1.9086329 1.9132158 :EIG00176: 1.9480320 1.9627057 1.9673463 1.9980112 2.0056955 :EIG00181: 2.0506904 2.0674210 2.0757816 2.1087302 2.1123447 :EIG00186: 2.1399810 2.1451798 2.1517929 2.1595953 2.2357986 :EIG00191: 2.2456852 2.2485126 2.2676593 2.2740363 2.2902465 :EIG00196: 2.3013384 2.3063348 2.3248902 2.3275551 2.4013437 :EIG00201: 2.4089880 2.4188738 2.4373663 2.4658540 2.4814299 :EIG00206: 2.4942706 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4125 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5019 0.3746 0.5891 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3487 0.1517 0.3661 2.3620 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09886 -1.20221 0.18554 -1.28440 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724355 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92147 9.28244 1.90310 3.01837 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641907 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40651 -0.22345 -0.76198 3.16850 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636632 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48144 -0.60702 -1.50487 1.02343 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.939366 :SUM : SUM OF EIGENVALUES = -84.998407400 :XSUM : SUM OF EIGENVALUES = -118.386694040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010150385 Phidc= 30.5073993276 Eimp-TrlogGimp= -2.8917520491 Tr(Sigma*G)/2-Phidc= -19.4063842892 = 16.8337832147 sum_i Sigma_oo(i)*n(i)/2= 17.4424009846 *n/2= 17.5274725845 :EORB -5.70537224832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077094355 Ry :2S 001: 2S -43.155009255 Ry :2PP001: 2P* -36.189688632 Ry :2P 001: 2P -35.668031089 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.429821037 0.324865986 -0.281439540 0.000000000 :1S 002: 1S -2844.592378891 Ry :2S 002: 2S -451.578003751 Ry :2PP002: 2P* -425.792108943 Ry :2P 002: 2P -395.426833612 Ry :3S 002: 3S -95.583392037 Ry :3PP002: 3P* -84.717406955 Ry :3P 002: 3P -78.798928469 Ry :3DD002: 3D* -59.777107597 Ry :3D 002: 3D -58.510953168 Ry :4S 002: 4S -18.288210663 Ry :4PP002: 4P* -14.291276651 Ry :4P 002: 4P -13.033367025 Ry :4DD002: 4D* -6.484610625 Ry :4D 002: 4D -6.266439356 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.427193209 31.287446436 -16.618715780 0.000000000 :1S 003: 1S -36.456931538 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.177193182 -15.835366090 -28.353877401 -25.315213912 :1S 004: 1S -36.455212629 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215937 0.000000 9866.113812 9983.329750 :RTO002: 2 491.753493 0.000000 537553.462541 538045.216034 :RTO003: 3 14.967738 0.000000 304.062656 319.030394 :RTO004: 4 14.962620 0.000000 304.064469 319.027089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2442199 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5344391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228240 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419070 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93396 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3209699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319287 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418473 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000114 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000670 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000520 :DIS : CHARGE DISTANCE ( 0.0023718 for atom 1 spin 1) 0.0005109 :BIG check (qbig,qrms,qtot) 0.791D-03 0.751D-03 0.511D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51037 DISTAN 4.347E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.870E-03 % Step History 1 5.6645E-02 9.9990E+00 8.6059E-01 1.0000E+00 2 4.5751E-02 9.4333E-01 5.6544E-02 1.0000E+00 3 4.2106E-02 6.4261E+00 4.5588E-02 1.0000E+00 4 3.0494E-02 9.7625E-01 4.5626E-03 1.0000E+00 5 2.5967E-02 9.9757E-01 4.9385E-03 1.0000E+00 6 2.3820E-02 1.0032E+00 4.1539E-03 1.0000E+00 7 2.2839E-02 9.9609E-01 4.6872E-03 1.0000E+00 8 2.2411E-02 9.9609E-01 4.6186E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 101 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 7.664981E-01 0.000000E+00 -1.375412E-02 5.169883E+00 6.337067E+00 0.000000E+00 2 1.303525E-01 0.000000E+00 -1.299764E-02 2.647010E+00 2.345439E+00 0.000000E+00 3 1.554706E-02 0.000000E+00 -1.256131E-02 1.381721E-01 1.756761E-01 0.000000E+00 4 6.869619E-03 0.000000E+00 4.384083E-01 3.456395E-02 4.174562E-02 0.000000E+00 5 1.481658E-04 0.000000E+00 1.733606E-01 9.890110E-03 1.905671E-02 0.000000E+00 6 7.722288E-06 0.000000E+00 1.654387E-02 4.359722E-04 3.673497E-04 0.000000E+00 7 -6.493982E-07 0.000000E+00 2.463854E-01 3.433064E-05 5.743332E-05 0.000000E+00 8 6.151340E-07 0.000000E+00 8.403803E-02 1.071935E-05 1.364565E-05 0.000000E+00 :INFO : / 0.245D+01 0.674D+01 :INFO : Ratio Explained 6.983E-07 Expected diagonalization 4.4875E+00 2.5000E-04 :INFO : Singular value 6.623E+00 Weight 1.000E+00 Projections 6.415E-03 -3.778E-03 :INFO : Singular value 2.296E+00 Weight 1.000E+00 Projections 2.447E-03 -3.826E-03 :INFO : Singular value 1.747E-01 Weight 1.000E+00 Projections 1.172E-03 -1.712E-03 :INFO : Singular value 4.174E-02 Weight 1.000E+00 Projections -3.939E-04 -3.573E-04 :INFO : Singular value 1.879E-02 Weight 9.998E-01 Projections 1.192E-03 -6.068E-04 :INFO : Singular value 3.749E-04 Weight 6.922E-01 Projections -5.081E-04 -4.314E-03 :INFO : Singular value 5.694E-05 Weight 4.931E-02 Projections -7.525E-04 1.431E-04 :INFO : Singular value 1.345E-05 Weight 2.885E-03 Projections -2.357E-04 2.126E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 6.72 4.169E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 3.08 3.489E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.221D-01 0.200D+00 0.230D+02 0.221D-01 :DIRM : MEMORY 8/8 RESCALE 3.87 RED 1.000 PRED 0.005 NEXT 0.007 COND 8.27E-01 :INFOA : Angle MSEC to MSR1 Full 7.44 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.534E-05 |PRATT|= 7.585E-03 ANGLE= 171.6 DEGREES :DIRQ : |MSR1|= 3.365E-05 |PRATT|= 6.846E-03 ANGLE= 143.3 DEGREES :DIR : |MSR1|= 4.880E-05 |PRATT|= 1.022E-02 ANGLE= 154.4 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.022 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3210129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319197 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228140 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418464 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365833 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76851621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.796 -0.674 -5.757 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.487 4.705 0.000 partial forces :FOR004: 4.ATOM 21.752 11.142 14.549 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.757 0.000 -0.674 partial forces :FCA003: 3.ATOM 4.705 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.142 14.549 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756595242 0.000000000 -0.673659064 partial forces :FGL003: 3.ATOM 4.704606978 0.000000000 -22.487060813 partial forces :FGL004: 4.ATOM 11.142468018 14.549195472 11.718259403 partial forces ------- LaVO3.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99911 *10**21 V / m**2 V20 TOT/SRF= -1.13989 -0.02557 V22 TOT/SRF= 0.46306 0.00617 V22M TOT/SRF= -1.25801 -0.04716 V21 TOT/SRF= -0.42995 -0.00652 V21M TOT/SRF= -0.54994 -0.00487 1.12118 -1.25801 -0.42995 1.99911 0.00000 0.00000 -1.25801 0.19505 -0.54994 0.00000 -0.23383 0.00000 -0.42995 -0.54994 -1.31623 0.00000 0.00000 -1.76528 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76607 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28855E+00 :EFG002: EFG = -11.41530 *10**21 V / m**2 V20 TOT/SRF= 2.61608 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29668 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92783 9.29668 0.00000 -11.41530 0.00000 0.00000 9.29668 1.90703 0.00000 0.00000 8.39451 0.00000 0.00000 0.00000 3.02079 0.00000 0.00000 3.02079 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47075 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71651E+00 :EFG003: EFG = 3.96660 *10**21 V / m**2 V20 TOT/SRF= 3.43518 0.62779 V22 TOT/SRF= -0.70785 0.09526 V22M TOT/SRF= -0.30526 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69115 -0.30526 0.00000 -2.75416 0.00000 0.00000 -0.30526 -1.27545 0.00000 0.00000 -1.21244 0.00000 0.00000 0.00000 3.96660 0.00000 0.00000 3.96660 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38868 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72286E+00 :EFG004: EFG = 3.81179 *10**21 V / m**2 V20 TOT/SRF= 1.06744 0.16537 V22 TOT/SRF= 1.30242 0.27925 V22M TOT/SRF= -0.53006 0.06379 V21 TOT/SRF= -2.82811 -0.53498 V21M TOT/SRF= -0.81827 0.01568 0.68613 -0.53006 -2.82811 3.81179 0.00000 0.00000 -0.53006 -1.91871 -0.81827 0.00000 -2.84778 0.00000 -2.82811 -0.81827 1.23258 0.00000 0.00000 -0.96402 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0600 1.0000 1.0000 1.0000 0.6838 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49419 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.569116076 -1.002485110 -5.478145441 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.849008148 -53.775916445 21.322723893 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.770425040 26.978648884 42.904143550 37.033946998 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457102E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457102E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187763E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187763E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233442E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233442E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192749E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192749E-03 :DEN : DENSITY INTEGRAL = -30184.33016204 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92826 -0.92826 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29036 -0.29036 :VZERO:v0,v0c,v0x -1.82714 -0.92826 -0.89888 v5,v5c,v5x -1.82714 -0.92826 -0.89888 :VZERY:v0,v0c,v0x -1.22126 -0.29036 -0.93090 v5,v5c,v5x -1.22126 -0.29036 -0.93090 :VZERX:v0,v0c,v0x -1.87922 -0.96772 -0.91150 v5,v5c,v5x -1.87922 -0.96772 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 176 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 190 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229457 -4.0227502 -4.0225739 -4.0223922 -2.1129722 :EIG00006: -2.1120546 -2.1119570 -2.1107828 -2.1009207 -2.1006829 :EIG00011: -2.0998351 -2.0995938 -2.0969844 -2.0964291 -2.0953851 :EIG00016: -2.0950826 -1.6363515 -1.6317125 -1.6276324 -1.6243554 :EIG00021: -0.7223181 -0.6818142 -0.6774699 -0.6646510 -0.6567249 :EIG00026: -0.6532243 -0.6304198 -0.6301231 -0.6256428 -0.6223926 :EIG00031: -0.6103502 -0.6081028 -0.4456663 -0.4409997 -0.4370132 :EIG00036: -0.4337749 -0.4214160 -0.4150323 -0.4122821 -0.4094634 :EIG00041: -0.4072208 -0.3813514 -0.3612776 -0.3586501 0.2400124 :EIG00046: 0.2597942 0.2707461 0.2765051 0.3162834 0.3192429 :EIG00051: 0.3225606 0.3490370 0.3503365 0.3521381 0.3617475 :EIG00056: 0.3690284 0.3768650 0.3775950 0.3837148 0.3847388 :EIG00061: 0.3890022 0.3955486 0.4069154 0.4268232 0.4323767 :EIG00066: 0.4506150 0.4594244 0.4722156 0.4788270 0.4810561 :EIG00071: 0.4988864 0.5094855 0.5147928 0.5163046 0.5196468 :EIG00076: 0.5271601 0.5412600 0.5505279 0.5530121 0.5584503 :EIG00081: 0.7170588 0.7286330 0.7308648 0.7434800 0.8043793 :EIG00086: 0.8047298 0.8207950 0.8294186 0.8367891 0.8403169 :EIG00091: 0.8505504 0.8516726 0.8999202 0.9050723 0.9069133 :EIG00096: 0.9137095 0.9151557 0.9201964 0.9218198 0.9252658 :EIG00101: 0.9291827 0.9310253 0.9320544 0.9331336 0.9341815 :EIG00106: 0.9374336 0.9387591 0.9388609 0.9394257 0.9406602 :EIG00111: 0.9432756 0.9444724 0.9455128 0.9482236 0.9486733 :EIG00116: 0.9500011 0.9514380 0.9527741 0.9547674 0.9554041 :EIG00121: 0.9561648 0.9591171 0.9597053 0.9621892 0.9711335 :EIG00126: 0.9937946 1.0071813 1.0137698 1.0160375 1.0207532 :EIG00131: 1.0486841 1.0757453 1.0830097 1.0982296 1.0992354 :EIG00136: 1.1002729 1.1064399 1.1133976 1.1191133 1.1341171 :EIG00141: 1.1368171 1.1606602 1.1944617 1.1992044 1.2131717 :EIG00146: 1.2257353 1.2283940 1.2356386 1.2441364 1.3783504 :EIG00151: 1.4538620 1.4625206 1.5237637 1.5531931 1.5910648 :EIG00156: 1.6538950 1.6833527 1.6873098 1.6936437 1.7096662 :EIG00161: 1.7201180 1.7325666 1.7492561 1.7607493 1.7721004 :EIG00166: 1.7730015 1.7886937 1.8136714 1.8147423 1.8312806 :EIG00171: 1.8375967 1.8765047 1.8909787 1.9086335 1.9132156 :EIG00176: 1.9480327 1.9627058 1.9673466 1.9980118 2.0056959 :EIG00181: 2.0506905 2.0674211 2.0757824 2.1087302 2.1123443 :EIG00186: 2.1399824 2.1451796 2.1517930 2.1595957 2.2357996 :EIG00191: 2.2456862 2.2485133 2.2676599 2.2740371 2.2902472 :EIG00196: 2.3013390 2.3063355 2.3248909 2.3275561 2.4013442 :EIG00201: 2.4089883 2.4188743 2.4373665 2.4658551 2.4814302 :EIG00206: 2.4942710 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4126 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5019 0.3746 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0889 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3487 0.1517 0.3661 2.3621 0.6605 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09885 -1.20219 0.18553 -1.28438 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724290 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92149 9.28247 1.90309 3.01840 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40658 -0.22344 -0.76207 3.16866 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48148 -0.60702 -1.50495 1.02347 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.939454 :SUM : SUM OF EIGENVALUES = -84.998508404 :XSUM : SUM OF EIGENVALUES = -118.386925339 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010150385 Phidc= 30.5073993276 Eimp-TrlogGimp= -2.8917520491 Tr(Sigma*G)/2-Phidc= -19.4063842892 = 16.8337832147 sum_i Sigma_oo(i)*n(i)/2= 17.4424009846 *n/2= 17.5274725845 :EORB -5.70537224832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077101897 Ry :2S 001: 2S -43.155017852 Ry :2PP001: 2P* -36.189697136 Ry :2P 001: 2P -35.668039600 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.430361804 0.328265075 -0.278304371 0.000000000 :1S 002: 1S -2844.592373530 Ry :2S 002: 2S -451.577998742 Ry :2PP002: 2P* -425.792103874 Ry :2P 002: 2P -395.426828566 Ry :3S 002: 3S -95.583387440 Ry :3PP002: 3P* -84.717402337 Ry :3P 002: 3P -78.798923871 Ry :3DD002: 3D* -59.777102951 Ry :3D 002: 3D -58.510948529 Ry :4S 002: 4S -18.288206441 Ry :4PP002: 4P* -14.291272440 Ry :4P 002: 4P -13.033362831 Ry :4DD002: 4D* -6.484606478 Ry :4D 002: 4D -6.266435217 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.428289913 31.288825818 -16.618456761 0.000000000 :1S 003: 1S -36.456931305 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.178559081 -15.836074696 -28.354919947 -25.315824715 :1S 004: 1S -36.455214055 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216109 0.000000 9866.113802 9983.329911 :RTO002: 2 491.747891 0.000000 537553.462427 538045.210317 :RTO003: 3 14.967723 0.000000 304.062656 319.030378 :RTO004: 4 14.962639 0.000000 304.064470 319.027109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2442067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5344701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227592 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419044 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93382 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3210129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319197 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228140 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418464 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365833 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000449 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000648 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000572 :DIS : CHARGE DISTANCE ( 0.0024077 for atom 1 spin 1) 0.0005263 :BIG check (qbig,qrms,qtot) 0.803D-03 0.762D-03 0.526D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51038 DISTAN 4.321E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.892E-03 % Step History 1 4.5751E-02 9.4333E-01 5.6544E-02 1.0000E+00 2 4.2106E-02 6.4261E+00 4.5588E-02 1.0000E+00 3 3.0494E-02 9.7625E-01 4.5626E-03 1.0000E+00 4 2.5967E-02 9.9757E-01 4.9385E-03 1.0000E+00 5 2.3820E-02 1.0032E+00 4.1539E-03 1.0000E+00 6 2.2839E-02 9.9609E-01 4.6872E-03 1.0000E+00 7 2.2411E-02 1.0004E+00 4.6186E-03 1.0000E+00 8 2.2104E-02 1.0004E+00 6.5284E-03 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 102 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.370016E-01 1.831143E-01 -9.046821E-03 4.886008E+00 5.312379E+00 0.000000E+00 2 4.370016E-01 -1.831143E-01 -8.528767E-03 2.893176E+00 3.315085E+00 0.000000E+00 3 1.785069E-02 0.000000E+00 5.005442E-01 1.813675E-01 2.123146E-01 0.000000E+00 4 3.929048E-03 0.000000E+00 6.370867E-02 2.798996E-02 3.506075E-02 0.000000E+00 5 1.516287E-04 0.000000E+00 1.421736E-01 1.115538E-02 2.084984E-02 0.000000E+00 6 1.254220E-04 0.000000E+00 7.404304E-02 2.498235E-04 3.217032E-04 0.000000E+00 7 3.392393E-07 2.174992E-07 6.880242E-02 1.133631E-05 1.219212E-05 0.000000E+00 8 3.392393E-07 -2.174992E-07 6.436432E-02 4.113216E-05 3.793409E-05 0.000000E+00 :INFO : / 0.333D+01 0.112D+02 :INFO : Ratio Explained 8.692E-07 Expected diagonalization 5.8726E+00 2.5000E-04 :INFO : Singular value 5.433E+00 Weight 1.000E+00 Projections 5.237E-03 -2.411E-03 :INFO : Singular value 3.330E+00 Weight 1.000E+00 Projections 4.027E-03 -5.090E-03 :INFO : Singular value 2.108E-01 Weight 1.000E+00 Projections -1.018E-03 -3.282E-03 :INFO : Singular value 3.495E-02 Weight 9.999E-01 Projections 1.313E-03 7.400E-04 :INFO : Singular value 2.051E-02 Weight 9.999E-01 Projections -1.236E-03 1.333E-03 :INFO : Singular value 3.228E-04 Weight 6.251E-01 Projections -8.526E-04 2.776E-03 :INFO : Singular value 3.799E-05 Weight 2.258E-02 Projections 1.724E-03 3.911E-04 :INFO : Singular value 1.212E-05 Weight 2.346E-03 Projections -1.026E-03 -3.433E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 3.07 1.719E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 2.05 2.770E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.220D-01 0.200D+00 0.926D+01 0.220D-01 :DIRM : MEMORY 8/8 RESCALE 3.63 RED 1.002 PRED 0.007 NEXT 0.016 COND 6.78E-01 :INFOA : Angle MSEC to MSR1 Full 3.01 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.484E-04 |PRATT|= 7.073E-03 ANGLE= 11.2 DEGREES :DIRQ : |MSR1|= 2.128E-04 |PRATT|= 6.924E-03 ANGLE= 54.6 DEGREES :DIR : |MSR1|= 4.083E-04 |PRATT|= 9.898E-03 ANGLE= 36.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.022 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3205630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228256 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418647 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365999 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76845018 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.796 -0.674 -5.756 0.000 partial forces :FOR003: 3.ATOM 22.974 -22.487 4.704 0.000 partial forces :FOR004: 4.ATOM 21.752 11.143 14.549 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.756 0.000 -0.674 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.487 partial forces :FCA004: 4.ATOM 11.143 14.549 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756449812 0.000000000 -0.674220035 partial forces :FGL003: 3.ATOM 4.704267132 0.000000000 -22.487090627 partial forces :FGL004: 4.ATOM 11.142574188 14.549223603 11.718122283 partial forces ------- LaVO3.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99881 *10**21 V / m**2 V20 TOT/SRF= -1.13975 -0.02557 V22 TOT/SRF= 0.46300 0.00618 V22M TOT/SRF= -1.25780 -0.04717 V21 TOT/SRF= -0.42990 -0.00652 V21M TOT/SRF= -0.54992 -0.00488 1.12103 -1.25780 -0.42990 1.99881 0.00000 0.00000 -1.25780 0.19504 -0.54992 0.00000 -0.23372 0.00000 -0.42990 -0.54992 -1.31607 0.00000 0.00000 -1.76509 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76614 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28853E+00 :EFG002: EFG = -11.41532 *10**21 V / m**2 V20 TOT/SRF= 2.61612 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29667 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92785 9.29667 0.00000 -11.41532 0.00000 0.00000 9.29667 1.90701 0.00000 0.00000 8.39448 0.00000 0.00000 0.00000 3.02084 0.00000 0.00000 3.02084 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96611 *10**21 V / m**2 V20 TOT/SRF= 3.43475 0.62779 V22 TOT/SRF= -0.70775 0.09526 V22M TOT/SRF= -0.30518 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69080 -0.30518 0.00000 -2.75379 0.00000 0.00000 -0.30518 -1.27531 0.00000 0.00000 -1.21232 0.00000 0.00000 0.00000 3.96611 0.00000 0.00000 3.96611 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38866 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81124 *10**21 V / m**2 V20 TOT/SRF= 1.06736 0.16537 V22 TOT/SRF= 1.30223 0.27924 V22M TOT/SRF= -0.53002 0.06379 V21 TOT/SRF= -2.82767 -0.53497 V21M TOT/SRF= -0.81826 0.01567 0.68599 -0.53002 -2.82767 3.81124 0.00000 0.00000 -0.53002 -1.91847 -0.81826 0.00000 -2.84746 0.00000 -2.82767 -0.81826 1.23248 0.00000 0.00000 -0.96378 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49424 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.605672921 -0.993223490 -5.516980696 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.869356385 -53.793945598 21.332459431 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.789053509 26.982461811 42.918595062 37.046001040 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457109E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457109E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187646E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187646E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233230E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233230E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192537E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192537E-03 :DEN : DENSITY INTEGRAL = -30184.33036546 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92825 -0.92825 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29035 -0.29035 :VZERO:v0,v0c,v0x -1.82712 -0.92825 -0.89887 v5,v5c,v5x -1.82712 -0.92825 -0.89887 :VZERY:v0,v0c,v0x -1.22124 -0.29035 -0.93089 v5,v5c,v5x -1.22124 -0.29035 -0.93089 :VZERX:v0,v0c,v0x -1.87920 -0.96770 -0.91150 v5,v5c,v5x -1.87920 -0.96770 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229230 -4.0227275 -4.0225512 -4.0223695 -2.1129515 :EIG00006: -2.1120340 -2.1119363 -2.1107621 -2.1008998 -2.1006619 :EIG00011: -2.0998141 -2.0995728 -2.0969634 -2.0964081 -2.0953640 :EIG00016: -2.0950615 -1.6363624 -1.6317235 -1.6276433 -1.6243664 :EIG00021: -0.7223226 -0.6818172 -0.6774730 -0.6646548 -0.6567277 :EIG00026: -0.6532272 -0.6304228 -0.6301258 -0.6256445 -0.6223951 :EIG00031: -0.6103514 -0.6081050 -0.4456765 -0.4410103 -0.4370238 :EIG00036: -0.4337857 -0.4214272 -0.4150422 -0.4122925 -0.4094733 :EIG00041: -0.4072304 -0.3813604 -0.3612863 -0.3586590 0.2400115 :EIG00046: 0.2597937 0.2707425 0.2765062 0.3162873 0.3192459 :EIG00051: 0.3225638 0.3490342 0.3503329 0.3521346 0.3617449 :EIG00056: 0.3690262 0.3768631 0.3775934 0.3837134 0.3847368 :EIG00061: 0.3889997 0.3955459 0.4069119 0.4268223 0.4323771 :EIG00066: 0.4506126 0.4594213 0.4722123 0.4788242 0.4810528 :EIG00071: 0.4988832 0.5094824 0.5147902 0.5163024 0.5196449 :EIG00076: 0.5271571 0.5412572 0.5505257 0.5530103 0.5584488 :EIG00081: 0.7170694 0.7286448 0.7308765 0.7434930 0.8043912 :EIG00086: 0.8047424 0.8208069 0.8294318 0.8368033 0.8403309 :EIG00091: 0.8505614 0.8516851 0.8999298 0.9050873 0.9069234 :EIG00096: 0.9137032 0.9151520 0.9201870 0.9218118 0.9252567 :EIG00101: 0.9291778 0.9310211 0.9320523 0.9331248 0.9341724 :EIG00106: 0.9374248 0.9387515 0.9388530 0.9394174 0.9406510 :EIG00111: 0.9432711 0.9444644 0.9455044 0.9482150 0.9486650 :EIG00116: 0.9499920 0.9514295 0.9527651 0.9547585 0.9553954 :EIG00121: 0.9561560 0.9591090 0.9596962 0.9621803 0.9711242 :EIG00126: 0.9937863 1.0071932 1.0137615 1.0160286 1.0207451 :EIG00131: 1.0486739 1.0757484 1.0830041 1.0982312 1.0992355 :EIG00136: 1.1002720 1.1064354 1.1133931 1.1191064 1.1341209 :EIG00141: 1.1368155 1.1606548 1.1944509 1.1991934 1.2131629 :EIG00146: 1.2257263 1.2283855 1.2356300 1.2441261 1.3783439 :EIG00151: 1.4538550 1.4625123 1.5237564 1.5531863 1.5910576 :EIG00156: 1.6538935 1.6833473 1.6873024 1.6936364 1.7096622 :EIG00161: 1.7201145 1.7325587 1.7492484 1.7607456 1.7720989 :EIG00166: 1.7729969 1.7886895 1.8136647 1.8147362 1.8312758 :EIG00171: 1.8375915 1.8764993 1.8909736 1.9086285 1.9132118 :EIG00176: 1.9480255 1.9627007 1.9673406 1.9980041 2.0056888 :EIG00181: 2.0506856 2.0674163 2.0757753 2.1087259 2.1123414 :EIG00186: 2.1399735 2.1451762 2.1517883 2.1595901 2.2357917 :EIG00191: 2.2456786 2.2485063 2.2676537 2.2740298 2.2902401 :EIG00196: 2.3013321 2.3063286 2.3248835 2.3275482 2.4013380 :EIG00201: 2.4089825 2.4188683 2.4373613 2.4658468 2.4814240 :EIG00206: 2.4942649 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4125 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5019 0.3746 0.5891 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3485 0.1517 0.3662 2.3620 0.6606 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09886 -1.20219 0.18549 -1.28435 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724330 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92154 9.28251 1.90306 3.01847 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641893 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40634 -0.22346 -0.76170 3.16804 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636603 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4115 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48133 -0.60705 -1.50466 1.02333 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.939198 :SUM : SUM OF EIGENVALUES = -84.998455340 :XSUM : SUM OF EIGENVALUES = -118.386682648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010150385 Phidc= 30.5073993276 Eimp-TrlogGimp= -2.8917520491 Tr(Sigma*G)/2-Phidc= -19.4063842892 = 16.8337832147 sum_i Sigma_oo(i)*n(i)/2= 17.4424009846 *n/2= 17.5274725845 :EORB -5.70537224832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077086931 Ry :2S 001: 2S -43.154991862 Ry :2PP001: 2P* -36.189672273 Ry :2P 001: 2P -35.668014656 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.409340384 0.320637975 -0.254461862 0.000000000 :1S 002: 1S -2844.592379400 Ry :2S 002: 2S -451.578003557 Ry :2PP002: 2P* -425.792108788 Ry :2P 002: 2P -395.426833433 Ry :3S 002: 3S -95.583392148 Ry :3PP002: 3P* -84.717407043 Ry :3P 002: 3P -78.798928603 Ry :3DD002: 3D* -59.777107616 Ry :3D 002: 3D -58.510953201 Ry :4S 002: 4S -18.288213550 Ry :4PP002: 4P* -14.291279716 Ry :4P 002: 4P -13.033370323 Ry :4DD002: 4D* -6.484614359 Ry :4D 002: 4D -6.266443164 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.425089774 31.283616225 -16.621442218 0.000000000 :1S 003: 1S -36.456921914 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.173730967 -15.832077738 -28.351218468 -25.314617272 :1S 004: 1S -36.455209381 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216012 0.000000 9866.113949 9983.329961 :RTO002: 2 491.749735 0.000000 537553.462170 538045.211905 :RTO003: 3 14.967683 0.000000 304.062649 319.030332 :RTO004: 4 14.962324 0.000000 304.064465 319.026789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2443582 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5343727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227997 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366033 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93345 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3205630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228256 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418647 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365999 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022742 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000242 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000303 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000241 :DIS : CHARGE DISTANCE ( 0.0022742 for atom 1 spin 1) 0.0004754 :BIG check (qbig,qrms,qtot) 0.758D-03 0.719D-03 0.475D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51029 DISTAN 3.960E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.813E-03 % Step History 1 4.2106E-02 6.4261E+00 4.5588E-02 1.0000E+00 2 3.0494E-02 9.7625E-01 4.5626E-03 1.0000E+00 3 2.5967E-02 9.9757E-01 4.9385E-03 1.0000E+00 4 2.3820E-02 1.0032E+00 4.1539E-03 1.0000E+00 5 2.2839E-02 9.9609E-01 4.6872E-03 1.0000E+00 6 2.2411E-02 1.0004E+00 4.6186E-03 1.0000E+00 7 2.2104E-02 1.0024E+00 6.5284E-03 1.0000E+00 8 2.1987E-02 1.0024E+00 1.6197E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 103 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.524645E+00 0.000000E+00 -3.826289E-02 7.629634E+00 1.114141E+01 0.000000E+00 2 6.015318E-03 0.000000E+00 5.456512E-01 3.013167E-01 3.201387E-01 0.000000E+00 3 1.414448E-03 1.774394E-04 5.173234E-01 5.962447E-02 6.111246E-02 0.000000E+00 4 1.414448E-03 -1.774394E-04 5.185632E-01 9.159704E-03 1.046182E-02 0.000000E+00 5 1.674482E-05 8.137416E-06 5.188127E-01 1.748714E-04 2.897843E-04 0.000000E+00 6 1.674482E-05 -8.137416E-06 4.618039E-01 8.591453E-05 1.032760E-04 0.000000E+00 7 2.051913E-07 0.000000E+00 4.803143E-01 4.338521E-06 5.245339E-06 0.000000E+00 8 3.836735E-09 0.000000E+00 5.293174E-01 3.174211E-07 3.230020E-07 0.000000E+00 :INFO : / 0.197D+01 0.216D+01 :INFO : Ratio Explained 4.164E-07 Expected diagonalization 3.2647E-07 2.5000E-04 :INFO : Singular value 1.121E+01 Weight 1.000E+00 Projections 8.715E-03 -2.870E-03 :INFO : Singular value 3.187E-01 Weight 1.000E+00 Projections -1.111E-03 -8.144E-03 :INFO : Singular value 6.104E-02 Weight 1.000E+00 Projections 4.552E-04 1.372E-03 :INFO : Singular value 1.047E-02 Weight 9.994E-01 Projections -9.240E-04 -1.301E-04 :INFO : Singular value 2.900E-04 Weight 5.737E-01 Projections 1.069E-03 -1.641E-03 :INFO : Singular value 1.032E-04 Weight 1.455E-01 Projections -4.465E-04 8.115E-04 :INFO : Singular value 5.242E-06 Weight 4.395E-04 Projections 4.527E-04 -5.729E-06 :INFO : Singular value 3.230E-07 Weight 1.669E-06 Projections -1.249E-04 -1.552E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 7.25 1.157E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 1.22 1.533E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.226D-01 0.200D+00 0.914D+01 0.226D-01 :DIRM : MEMORY 8/8 RESCALE 3.63 RED 0.937 PRED 0.016 NEXT 0.016 COND 1.40E+00 :INFOA : Angle MSEC to MSR1 Full 116.08 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.308E-05 |PRATT|= 6.477E-03 ANGLE= 167.2 DEGREES :DIRQ : |MSR1|= 2.294E-05 |PRATT|= 6.636E-03 ANGLE= 96.4 DEGREES :DIR : |MSR1|= 4.880E-05 |PRATT|= 9.273E-03 ANGLE= 129.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.023 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3206065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319672 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228278 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418623 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365955 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76861720 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.811 -0.673 -5.771 0.000 partial forces :FOR003: 3.ATOM 22.998 -22.510 4.711 0.000 partial forces :FOR004: 4.ATOM 21.775 11.150 14.567 11.731 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.771 0.000 -0.673 partial forces :FCA003: 3.ATOM 4.711 0.000 -22.510 partial forces :FCA004: 4.ATOM 11.150 14.567 11.731 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.771442558 0.000000000 -0.672585515 partial forces :FGL003: 3.ATOM 4.711017213 0.000000000 -22.510329373 partial forces :FGL004: 4.ATOM 11.150384073 14.567376594 11.731383768 partial forces ------- LaVO3.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24374E+00 :EFG001: EFG = 1.99883 *10**21 V / m**2 V20 TOT/SRF= -1.13976 -0.02557 V22 TOT/SRF= 0.46301 0.00618 V22M TOT/SRF= -1.25781 -0.04717 V21 TOT/SRF= -0.42990 -0.00652 V21M TOT/SRF= -0.54992 -0.00487 1.12105 -1.25781 -0.42990 1.99883 0.00000 0.00000 -1.25781 0.19503 -0.54992 0.00000 -0.23373 0.00000 -0.42990 -0.54992 -1.31608 0.00000 0.00000 -1.76510 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76613 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28854E+00 :EFG002: EFG = -11.41532 *10**21 V / m**2 V20 TOT/SRF= 2.61613 0.00735 V22 TOT/SRF= -3.41744 -0.01249 V22M TOT/SRF= 9.29667 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92786 9.29667 0.00000 -11.41532 0.00000 0.00000 9.29667 1.90702 0.00000 0.00000 8.39448 0.00000 0.00000 0.00000 3.02084 0.00000 0.00000 3.02084 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96615 *10**21 V / m**2 V20 TOT/SRF= 3.43479 0.62779 V22 TOT/SRF= -0.70773 0.09526 V22M TOT/SRF= -0.30517 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69081 -0.30517 0.00000 -2.75380 0.00000 0.00000 -0.30517 -1.27534 0.00000 0.00000 -1.21235 0.00000 0.00000 0.00000 3.96615 0.00000 0.00000 3.96615 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38865 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81129 *10**21 V / m**2 V20 TOT/SRF= 1.06737 0.16537 V22 TOT/SRF= 1.30225 0.27924 V22M TOT/SRF= -0.53001 0.06379 V21 TOT/SRF= -2.82770 -0.53497 V21M TOT/SRF= -0.81825 0.01567 0.68600 -0.53001 -2.82770 3.81129 0.00000 0.00000 -0.53001 -1.91850 -0.81825 0.00000 -2.84747 0.00000 -2.82770 -0.81825 1.23249 0.00000 0.00000 -0.96382 MAIN DIRECTIONS OF THE EFG -0.8946 0.6972 -0.7954 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49423 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.604511483 -1.001695278 -5.514268358 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.867463001 -53.792380623 21.331269563 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.786839401 26.981847142 42.916919518 37.044637207 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457108E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457108E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187659E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187659E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233257E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233257E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192575E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192575E-03 :DEN : DENSITY INTEGRAL = -30184.33120806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92825 -0.92825 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29035 -0.29035 :VZERO:v0,v0c,v0x -1.82712 -0.92825 -0.89887 v5,v5c,v5x -1.82712 -0.92825 -0.89887 :VZERY:v0,v0c,v0x -1.22125 -0.29035 -0.93090 v5,v5c,v5x -1.22125 -0.29035 -0.93090 :VZERX:v0,v0c,v0x -1.87920 -0.96771 -0.91150 v5,v5c,v5x -1.87920 -0.96771 -0.91150 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0727 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0229225 -4.0227270 -4.0225507 -4.0223690 -2.1129509 :EIG00006: -2.1120334 -2.1119357 -2.1107615 -2.1008993 -2.1006615 :EIG00011: -2.0998137 -2.0995723 -2.0969630 -2.0964077 -2.0953636 :EIG00016: -2.0950611 -1.6363595 -1.6317205 -1.6276403 -1.6243633 :EIG00021: -0.7223233 -0.6818176 -0.6774732 -0.6646550 -0.6567275 :EIG00026: -0.6532272 -0.6304239 -0.6301269 -0.6256446 -0.6223963 :EIG00031: -0.6103517 -0.6081066 -0.4456745 -0.4410079 -0.4370214 :EIG00036: -0.4337832 -0.4214247 -0.4150399 -0.4122902 -0.4094709 :EIG00041: -0.4072282 -0.3813587 -0.3612846 -0.3586573 0.2400110 :EIG00046: 0.2597929 0.2707419 0.2765065 0.3162871 0.3192449 :EIG00051: 0.3225627 0.3490334 0.3503325 0.3521337 0.3617443 :EIG00056: 0.3690262 0.3768633 0.3775932 0.3837130 0.3847363 :EIG00061: 0.3889991 0.3955455 0.4069113 0.4268228 0.4323773 :EIG00066: 0.4506125 0.4594210 0.4722119 0.4788245 0.4810521 :EIG00071: 0.4988830 0.5094818 0.5147898 0.5163011 0.5196434 :EIG00076: 0.5271558 0.5412562 0.5505247 0.5530095 0.5584477 :EIG00081: 0.7170701 0.7286454 0.7308769 0.7434934 0.8043918 :EIG00086: 0.8047427 0.8208076 0.8294321 0.8368038 0.8403314 :EIG00091: 0.8505622 0.8516854 0.8999306 0.9050876 0.9069244 :EIG00096: 0.9137053 0.9151542 0.9201904 0.9218150 0.9252599 :EIG00101: 0.9291806 0.9310238 0.9320548 0.9331282 0.9341759 :EIG00106: 0.9374283 0.9387546 0.9388563 0.9394208 0.9406544 :EIG00111: 0.9432741 0.9444678 0.9455079 0.9482184 0.9486684 :EIG00116: 0.9499955 0.9514328 0.9527687 0.9547619 0.9553989 :EIG00121: 0.9561594 0.9591123 0.9596996 0.9621837 0.9711269 :EIG00126: 0.9937886 1.0071938 1.0137632 1.0160304 1.0207465 :EIG00131: 1.0486756 1.0757495 1.0830052 1.0982319 1.0992362 :EIG00136: 1.1002728 1.1064364 1.1133944 1.1191076 1.1341217 :EIG00141: 1.1368165 1.1606563 1.1944529 1.1991955 1.2131641 :EIG00146: 1.2257276 1.2283868 1.2356313 1.2441279 1.3783446 :EIG00151: 1.4538559 1.4625134 1.5237573 1.5531871 1.5910585 :EIG00156: 1.6538940 1.6833481 1.6873030 1.6936373 1.7096629 :EIG00161: 1.7201150 1.7325597 1.7492495 1.7607460 1.7720988 :EIG00166: 1.7729976 1.7886903 1.8136656 1.8147370 1.8312766 :EIG00171: 1.8375924 1.8765003 1.8909745 1.9086295 1.9132126 :EIG00176: 1.9480267 1.9627015 1.9673414 1.9980050 2.0056897 :EIG00181: 2.0506865 2.0674173 2.0757765 2.1087269 2.1123423 :EIG00186: 2.1399749 2.1451772 2.1517895 2.1595912 2.2357931 :EIG00191: 2.2456800 2.2485075 2.2676548 2.2740311 2.2902412 :EIG00196: 2.3013330 2.3063297 2.3248844 2.3275492 2.4013390 :EIG00201: 2.4089833 2.4188692 2.4373621 2.4658479 2.4814246 :EIG00206: 2.4942656 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4125 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5019 0.3746 0.5891 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9856 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3485 0.1517 0.3662 2.3620 0.6606 0.0280 0.3997 QXX QXY QYY QZZ UP TO R :VZZ001: 1.09889 -1.20220 0.18544 -1.28434 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4555 0.2947 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92156 9.28254 1.90303 3.01853 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641895 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40635 -0.22346 -0.76172 3.16807 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636618 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4115 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48135 -0.60705 -1.50469 1.02334 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.939189 :SUM : SUM OF EIGENVALUES = -84.998417148 :XSUM : SUM OF EIGENVALUES = -118.386669715 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010150385 Phidc= 30.5073993276 Eimp-TrlogGimp= -2.8917520491 Tr(Sigma*G)/2-Phidc= -19.4063842892 = 16.8337832147 sum_i Sigma_oo(i)*n(i)/2= 17.4424009846 *n/2= 17.5274725845 :EORB -5.70537224832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077083944 Ry :2S 001: 2S -43.154990161 Ry :2PP001: 2P* -36.189670422 Ry :2P 001: 2P -35.668012816 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.415219743 0.327487251 -0.255263659 0.000000000 :1S 002: 1S -2844.592374550 Ry :2S 002: 2S -451.577999027 Ry :2PP002: 2P* -425.792104226 Ry :2P 002: 2P -395.426828886 Ry :3S 002: 3S -95.583387844 Ry :3PP002: 3P* -84.717402727 Ry :3P 002: 3P -78.798924299 Ry :3DD002: 3D* -59.777103289 Ry :3D 002: 3D -58.510948877 Ry :4S 002: 4S -18.288209412 Ry :4PP002: 4P* -14.291275589 Ry :4P 002: 4P -13.033366207 Ry :4DD002: 4D* -6.484610297 Ry :4D 002: 4D -6.266439108 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.425477643 31.284200544 -16.621169108 0.000000000 :1S 003: 1S -36.456922565 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.174139446 -15.832423032 -28.351571361 -25.314670478 :1S 004: 1S -36.455213853 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.216021 0.000000 9866.113929 9983.329950 :RTO002: 2 491.760574 0.000000 537553.462082 538045.222656 :RTO003: 3 14.967679 0.000000 304.062650 319.030329 :RTO004: 4 14.962411 0.000000 304.064469 319.026880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2443197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5343677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227970 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418952 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366182 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93350 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3206065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5319672 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228278 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418623 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365955 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000344 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000296 :DIS : CHARGE DISTANCE ( 0.0022700 for atom 1 spin 1) 0.0004788 :BIG check (qbig,qrms,qtot) 0.757D-03 0.718D-03 0.479D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51030 DISTAN 4.009E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.812E-03 % Step History 1 3.0494E-02 9.7625E-01 4.5626E-03 1.0000E+00 2 2.5967E-02 9.9757E-01 4.9385E-03 1.0000E+00 3 2.3820E-02 1.0032E+00 4.1539E-03 1.0000E+00 4 2.2839E-02 9.9609E-01 4.6872E-03 1.0000E+00 5 2.2411E-02 1.0004E+00 4.6186E-03 1.0000E+00 6 2.2104E-02 1.0024E+00 6.5284E-03 1.0000E+00 7 2.1987E-02 9.3725E-01 1.6197E-02 1.0000E+00 8 2.2572E-02 9.3725E-01 1.6410E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 104 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.830840E+00 0.000000E+00 5.343561E-01 7.450832E+00 1.128298E+01 0.000000E+00 2 8.596659E-02 0.000000E+00 5.160775E-01 4.772483E-01 5.628063E-01 0.000000E+00 3 6.507469E-03 0.000000E+00 5.174648E-01 6.985710E-02 7.562205E-02 0.000000E+00 4 4.335555E-04 0.000000E+00 5.178180E-01 1.584485E-03 1.717964E-03 0.000000E+00 5 3.953073E-05 0.000000E+00 4.555469E-01 3.573301E-04 5.223072E-04 0.000000E+00 6 -2.550362E-06 0.000000E+00 4.762177E-01 1.137871E-04 1.229594E-04 0.000000E+00 7 1.364383E-07 0.000000E+00 5.255812E-01 6.174635E-06 7.863202E-06 0.000000E+00 8 -3.923750E-07 0.000000E+00 3.807223E-01 5.453987E-07 7.233242E-07 0.000000E+00 :INFO : / 0.188D+01 0.194D+01 :INFO : Ratio Explained 9.294E-06 Expected diagonalization 7.2757E-07 2.5000E-04 :INFO : Singular value 1.129E+01 Weight 1.000E+00 Projections 1.187E-02 2.869E-03 :INFO : Singular value 5.629E-01 Weight 1.000E+00 Projections -4.573E-02 -3.824E-03 :INFO : Singular value 7.562E-02 Weight 1.000E+00 Projections 4.418E-02 -3.582E-03 :INFO : Singular value 1.718E-03 Weight 9.793E-01 Projections -9.176E-02 5.592E-02 :INFO : Singular value 5.228E-04 Weight 8.139E-01 Projections 3.971E-02 1.075E-01 :INFO : Singular value 1.229E-04 Weight 1.945E-01 Projections 8.103E-03 1.145E-02 :INFO : Singular value 7.859E-06 Weight 9.872E-04 Projections 2.425E-02 4.945E-04 :INFO : Singular value 7.233E-07 Weight 8.371E-06 Projections -3.475E-03 2.218E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 48.40 2.854E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 83.06 5.884E-01 :INFOA : Angle MSEC to MSR1 Cauchy 0.73 :INFO : Bounds 0.229D-01 0.200D+00 0.445D+00 0.229D-01 :DIRM : MEMORY 8/8 RESCALE 3.56 RED 1.006 PRED 0.016 NEXT 0.337 COND 1.41E+00 :INFOA : Angle MSEC to MSR1 Full 6.39 :INFOA : Angle SubSpace to MSR1 1.51 1.235E-01 9 Limited by Atoms F by Step T :DIRP : |MSR1|= 4.182E-03 |PRATT|= 6.433E-03 ANGLE= 14.8 DEGREES :DIRQ : |MSR1|= 3.762E-03 |PRATT|= 6.632E-03 ANGLE= 39.5 DEGREES :DIR : |MSR1|= 5.625E-03 |PRATT|= 9.239E-03 ANGLE= 29.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.023 LMStep 0.896 Step CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3137372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5326903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7233078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420895 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367390 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76862718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.809 -0.674 -5.770 0.000 partial forces :FOR003: 3.ATOM 22.996 -22.508 4.710 0.000 partial forces :FOR004: 4.ATOM 21.773 11.149 14.565 11.730 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.770 0.000 -0.674 partial forces :FCA003: 3.ATOM 4.710 0.000 -22.508 partial forces :FCA004: 4.ATOM 11.149 14.565 11.730 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.769532017 0.000000000 -0.674208027 partial forces :FGL003: 3.ATOM 4.710100455 0.000000000 -22.508180079 partial forces :FGL004: 4.ATOM 11.149424110 14.565348157 11.729966729 partial forces ------- LaVO3.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24366E+00 :EFG001: EFG = 1.98147 *10**21 V / m**2 V20 TOT/SRF= -1.13117 -0.02557 V22 TOT/SRF= 0.46040 0.00624 V22M TOT/SRF= -1.24558 -0.04723 V21 TOT/SRF= -0.42667 -0.00651 V21M TOT/SRF= -0.54763 -0.00485 1.11348 -1.24558 -0.42667 1.98147 0.00000 0.00000 -1.24558 0.19269 -0.54763 0.00000 -0.22898 0.00000 -0.42667 -0.54763 -1.30617 0.00000 0.00000 -1.75248 MAIN DIRECTIONS OF THE EFG 1.0000 0.6806 0.3758 -0.6919 1.0000 0.5222 -0.0145 -0.7780 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76888 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28845E+00 :EFG002: EFG = -11.41579 *10**21 V / m**2 V20 TOT/SRF= 2.61795 0.00738 V22 TOT/SRF= -3.41808 -0.01254 V22M TOT/SRF= 9.29582 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92956 9.29582 0.00000 -11.41579 0.00000 0.00000 9.29582 1.90661 0.00000 0.00000 8.39284 0.00000 0.00000 0.00000 3.02295 0.00000 0.00000 3.02295 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47039 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71638E+00 :EFG003: EFG = 3.96404 *10**21 V / m**2 V20 TOT/SRF= 3.43296 0.62788 V22 TOT/SRF= -0.70280 0.09525 V22M TOT/SRF= -0.30194 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68482 -0.30194 0.00000 -2.74693 0.00000 0.00000 -0.30194 -1.27922 0.00000 0.00000 -1.21711 0.00000 0.00000 0.00000 3.96404 0.00000 0.00000 3.96404 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2057 0.0000 0.2057 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.6 :ETA003: ASYMM. ETA = 0.38593 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72268E+00 :EFG004: EFG = 3.80752 *10**21 V / m**2 V20 TOT/SRF= 1.06752 0.16546 V22 TOT/SRF= 1.30153 0.27924 V22M TOT/SRF= -0.52729 0.06384 V21 TOT/SRF= -2.82413 -0.53501 V21M TOT/SRF= -0.81632 0.01560 0.68520 -0.52729 -2.82413 3.80752 0.00000 0.00000 -0.52729 -1.91787 -0.81632 0.00000 -2.84227 0.00000 -2.82413 -0.81632 1.23267 0.00000 0.00000 -0.96525 MAIN DIRECTIONS OF THE EFG -0.8943 0.6961 -0.7967 -0.0602 1.0000 1.0000 1.0000 0.6828 -0.6523 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49298 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.523667355 -0.974435848 -6.450481419 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 58.424989507 -54.333156378 21.479932891 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 63.327371900 27.126917259 43.339594083 37.365304448 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457177E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457177E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186085E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186085E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5228063E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5228063E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5187643E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5187643E-03 :DEN : DENSITY INTEGRAL = -30184.39953197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92805 -0.92805 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29027 -0.29027 :VZERO:v0,v0c,v0x -1.82685 -0.92805 -0.89879 v5,v5c,v5x -1.82685 -0.92805 -0.89879 :VZERY:v0,v0c,v0x -1.22108 -0.29027 -0.93081 v5,v5c,v5x -1.22108 -0.29027 -0.93081 :VZERX:v0,v0c,v0x -1.87890 -0.96748 -0.91143 v5,v5c,v5x -1.87890 -0.96748 -0.91143 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0723 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 202 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226067 -4.0224112 -4.0222348 -4.0220531 -2.1126296 :EIG00006: -2.1117122 -2.1116136 -2.1104384 -2.1006223 -2.1003848 :EIG00011: -2.0995388 -2.0992937 -2.0967083 -2.0961505 -2.0951082 :EIG00016: -2.0948056 -1.6363165 -1.6316757 -1.6275948 -1.6243169 :EIG00021: -0.7224181 -0.6818863 -0.6775362 -0.6647226 -0.6567685 :EIG00026: -0.6532761 -0.6305173 -0.6302174 -0.6256894 -0.6224882 :EIG00031: -0.6104008 -0.6082133 -0.4456913 -0.4410127 -0.4370178 :EIG00036: -0.4337792 -0.4214205 -0.4150308 -0.4122933 -0.4094587 :EIG00041: -0.4072271 -0.3813745 -0.3612942 -0.3586681 0.2399429 :EIG00046: 0.2597202 0.2706542 0.2764975 0.3162965 0.3192120 :EIG00051: 0.3225300 0.3489455 0.3502495 0.3520309 0.3616726 :EIG00056: 0.3689826 0.3768305 0.3775416 0.3836575 0.3846661 :EIG00061: 0.3889338 0.3954784 0.4068303 0.4268122 0.4323519 :EIG00066: 0.4505644 0.4593575 0.4721409 0.4787827 0.4809694 :EIG00071: 0.4988225 0.5094119 0.5147293 0.5162066 0.5195437 :EIG00076: 0.5270580 0.5411699 0.5504434 0.5529363 0.5583719 :EIG00081: 0.7172267 0.7287919 0.7310224 0.7436501 0.8045505 :EIG00086: 0.8049150 0.8209877 0.8295929 0.8369896 0.8405128 :EIG00091: 0.8507482 0.8518543 0.9000912 0.9052776 0.9070974 :EIG00096: 0.9137528 0.9152389 0.9202991 0.9219285 0.9253589 :EIG00101: 0.9293025 0.9311511 0.9321894 0.9332470 0.9343010 :EIG00106: 0.9375521 0.9388725 0.9389842 0.9395483 0.9407713 :EIG00111: 0.9434155 0.9446040 0.9456395 0.9483469 0.9487949 :EIG00116: 0.9501146 0.9515469 0.9529017 0.9548804 0.9555299 :EIG00121: 0.9562844 0.9592332 0.9598130 0.9623046 0.9711826 :EIG00126: 0.9938208 1.0073693 1.0137412 1.0160154 1.0207069 :EIG00131: 1.0486301 1.0758413 1.0829742 1.0982828 1.0992744 :EIG00136: 1.1003051 1.1064285 1.1133974 1.1190789 1.1342058 :EIG00141: 1.1368428 1.1606579 1.1944161 1.1991581 1.2131167 :EIG00146: 1.2256785 1.2283503 1.2355924 1.2440948 1.3782779 :EIG00151: 1.4537918 1.4624379 1.5236923 1.5531214 1.5909941 :EIG00156: 1.6538622 1.6832922 1.6872249 1.6935746 1.7096143 :EIG00161: 1.7200736 1.7324863 1.7491813 1.7606861 1.7720512 :EIG00166: 1.7729511 1.7886409 1.8136021 1.8146744 1.8312258 :EIG00171: 1.8375447 1.8764573 1.8909373 1.9085980 1.9131757 :EIG00176: 1.9479604 1.9626460 1.9672686 1.9979084 2.0056019 :EIG00181: 2.0506332 2.0673714 2.0757163 2.1086898 2.1123180 :EIG00186: 2.1399118 2.1451576 2.1517569 2.1595479 2.2357348 :EIG00191: 2.2456357 2.2484450 2.2675976 2.2739723 2.2901791 :EIG00196: 2.3012595 2.3062667 2.3248000 2.3274721 2.4012743 :EIG00201: 2.4089183 2.4188078 2.4373035 2.4657738 2.4813358 :EIG00206: 2.4941970 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4111 0.0330 1.9981 1.9986 1.9984 0.5216 0.4247 0.5016 0.3743 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8433 -2.0886 0.0505 -0.5893 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3481 0.1517 0.3661 2.3606 0.6606 0.0280 0.3996 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10242 -1.20627 0.18438 -1.28680 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724085 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2437 0.3786 0.1606 1.7512 1.7468 1.7457 0.0657 0.0829 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9490 -0.4329 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4554 0.2947 0.4582 0.3628 0.4337 0.1553 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92271 9.28357 1.90138 3.02133 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641893 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6363 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: 0.0155 0.3934 3.8931 0.4085 0.0114 0.6080 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40376 -0.22370 -0.75737 3.16113 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636848 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9310 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6203 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8933 0.4114 0.0114 0.6102 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48018 -0.60751 -1.50194 1.02176 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.935864 :SUM : SUM OF EIGENVALUES = -84.996391592 :XSUM : SUM OF EIGENVALUES = -118.384990409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1010150385 Phidc= 30.5073993276 Eimp-TrlogGimp= -2.8917520491 Tr(Sigma*G)/2-Phidc= -19.4063842892 = 16.8337832147 sum_i Sigma_oo(i)*n(i)/2= 17.4424009846 *n/2= 17.5274725845 :EORB -5.70537224832 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076825251 Ry :2S 001: 2S -43.154562571 Ry :2PP001: 2P* -36.189259093 Ry :2P 001: 2P -35.667600362 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.463463292 0.296393898 0.356298864 0.000000000 :1S 002: 1S -2844.592061657 Ry :2S 002: 2S -451.577684397 Ry :2PP002: 2P* -425.791789281 Ry :2P 002: 2P -395.426514017 Ry :3S 002: 3S -95.583088886 Ry :3PP002: 3P* -84.717102791 Ry :3P 002: 3P -78.798625935 Ry :3DD002: 3D* -59.776801354 Ry :3D 002: 3D -58.510647391 Ry :4S 002: 4S -18.287983821 Ry :4PP002: 4P* -14.291054808 Ry :4P 002: 4P -13.033151541 Ry :4DD002: 4D* -6.484409034 Ry :4D 002: 4D -6.266239977 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.434959682 31.281369184 -16.646690651 0.000000000 :1S 003: 1S -36.456815259 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.177260008 -15.796657151 -28.359689694 -25.332989660 :1S 004: 1S -36.455296274 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846900 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.212409 0.000000 9866.116004 9983.328413 :RTO002: 2 491.743434 0.000000 537553.449095 538045.192529 :RTO003: 3 14.967422 0.000000 304.062651 319.030073 :RTO004: 4 14.962297 0.000000 304.064577 319.026873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2455409 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5329866 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7225543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93006 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3137372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5326903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7233078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420895 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367390 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003227 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002174 :DIS : CHARGE DISTANCE ( 0.0006499 for atom 2 spin 1) 0.0003716 :BIG check (qbig,qrms,qtot) 0.217D-03 0.287D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50915 DISTAN 8.367E-03 % :CHARG: CLM CHARGE /ATOM 91.50198 DISTAN 7.498E-04 % Step History 1 2.5967E-02 9.9757E-01 4.9385E-03 1.0000E+00 2 2.3820E-02 1.0032E+00 4.1539E-03 1.0000E+00 3 2.2839E-02 9.9609E-01 4.6872E-03 1.0000E+00 4 2.2411E-02 1.0004E+00 4.6186E-03 1.0000E+00 5 2.2104E-02 1.0024E+00 6.5284E-03 1.0000E+00 6 2.1987E-02 9.3725E-01 1.6197E-02 1.0000E+00 7 2.2572E-02 1.0057E+00 1.6410E-02 8.9562E-01 8 2.2864E-02 1.0057E+00 3.3683E-01 8.9562E-01 :INFO : Number of Memory Steps 8 Skipping 105 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.763962E+00 0.000000E+00 5.950077E-01 7.998460E+00 1.276244E+01 0.000000E+00 2 5.086111E-04 0.000000E+00 5.955116E-01 1.295189E-03 1.790750E-03 0.000000E+00 3 1.814117E-05 0.000000E+00 5.951357E-01 2.318748E-04 2.479004E-04 0.000000E+00 4 3.713354E-06 0.000000E+00 5.916353E-01 1.213734E-05 1.735505E-05 0.000000E+00 5 4.789100E-08 0.000000E+00 5.927423E-01 5.610926E-07 5.836780E-07 0.000000E+00 6 1.884099E-08 0.000000E+00 5.962432E-01 1.022949E-07 1.320724E-07 0.000000E+00 7 1.043686E-10 0.000000E+00 5.985285E-01 2.368077E-08 3.124907E-09 0.000000E+00 8 7.576973E-10 0.000000E+00 5.996879E-01 3.048261E-09 2.752011E-08 0.000000E+00 :INFO : / 0.155D+01 0.168D+01 :INFO : Ratio Explained 4.806E-06 Expected diagonalization 2.5000E-04 2.5000E-04 :INFO : Singular value 1.276E+01 Weight 1.000E+00 Projections -5.560E-04 1.607E-05 :INFO : Singular value 1.792E-03 Weight 9.809E-01 Projections -7.387E-03 -1.529E-02 :INFO : Singular value 2.478E-04 Weight 4.956E-01 Projections -7.715E-04 3.664E-02 :INFO : Singular value 1.735E-05 Weight 4.796E-03 Projections 2.676E-02 -1.485E-03 :INFO : Singular value 5.837E-07 Weight 5.452E-06 Projections 1.709E-02 2.353E-06 :INFO : Singular value 1.324E-07 Weight 2.807E-07 Projections -1.987E-02 9.543E-07 :INFO : Singular value 2.747E-08 Weight 1.207E-08 Projections -8.813E-03 1.093E-07 :INFO : Singular value 3.122E-09 Weight 1.559E-10 Projections -6.518E-03 -2.444E-09 :INFOA : Angle/Mag Pratt to MSEC Cauchy 72.99 6.859E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 72.63 1.286E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.288D-01 0.200D+00 0.158D+00 0.288D-01 :DIRM : MEMORY 8/8 RESCALE 3.83 RED 0.323 PRED 0.337 NEXT 0.952 COND 1.60E+00 :INFOA : Angle MSEC to MSR1 Full 12.77 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.891E-04 |PRATT|= 1.446E-03 ANGLE= 84.7 DEGREES :DIRQ : |MSR1|= 3.886E-04 |PRATT|= 2.744E-03 ANGLE= 57.5 DEGREES :DIR : |MSR1|= 4.322E-04 |PRATT|= 3.102E-03 ANGLE= 63.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.029 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3134023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5327480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7233188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420897 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367464 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77079143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.132 -0.678 -6.094 0.000 partial forces :FOR003: 3.ATOM 23.553 -23.052 4.833 0.000 partial forces :FOR004: 4.ATOM 22.306 11.330 14.980 12.032 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.094 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.833 0.000 -23.052 partial forces :FCA004: 4.ATOM 11.330 14.980 12.032 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.094182555 0.000000000 -0.678041950 partial forces :FGL003: 3.ATOM 4.833242240 0.000000000 -23.051787194 partial forces :FGL004: 4.ATOM 11.330260108 14.979904389 12.032314788 partial forces ------- LaVO3.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24367E+00 :EFG001: EFG = 1.97903 *10**21 V / m**2 V20 TOT/SRF= -1.12989 -0.02555 V22 TOT/SRF= 0.46008 0.00623 V22M TOT/SRF= -1.24388 -0.04721 V21 TOT/SRF= -0.42621 -0.00651 V21M TOT/SRF= -0.54719 -0.00485 1.11242 -1.24388 -0.42621 1.97903 0.00000 0.00000 -1.24388 0.19227 -0.54719 0.00000 -0.22844 0.00000 -0.42621 -0.54719 -1.30469 0.00000 0.00000 -1.75059 MAIN DIRECTIONS OF THE EFG 1.0000 0.6804 0.3758 -0.6917 1.0000 0.5222 -0.0145 -0.7779 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76914 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28844E+00 :EFG002: EFG = -11.41590 *10**21 V / m**2 V20 TOT/SRF= 2.61819 0.00738 V22 TOT/SRF= -3.41813 -0.01254 V22M TOT/SRF= 9.29576 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92975 9.29576 0.00000 -11.41590 0.00000 0.00000 9.29576 1.90652 0.00000 0.00000 8.39267 0.00000 0.00000 0.00000 3.02323 0.00000 0.00000 3.02323 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47035 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71637E+00 :EFG003: EFG = 3.96404 *10**21 V / m**2 V20 TOT/SRF= 3.43296 0.62786 V22 TOT/SRF= -0.70247 0.09525 V22M TOT/SRF= -0.30173 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68449 -0.30173 0.00000 -2.74655 0.00000 0.00000 -0.30173 -1.27954 0.00000 0.00000 -1.21748 0.00000 0.00000 0.00000 3.96404 0.00000 0.00000 3.96404 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2057 0.0000 0.2057 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.6 :ETA003: ASYMM. ETA = 0.38574 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72268E+00 :EFG004: EFG = 3.80748 *10**21 V / m**2 V20 TOT/SRF= 1.06755 0.16545 V22 TOT/SRF= 1.30159 0.27923 V22M TOT/SRF= -0.52711 0.06384 V21 TOT/SRF= -2.82405 -0.53500 V21M TOT/SRF= -0.81615 0.01560 0.68524 -0.52711 -2.82405 3.80748 0.00000 0.00000 -0.52711 -1.91794 -0.81615 0.00000 -2.84201 0.00000 -2.82405 -0.81615 1.23271 0.00000 0.00000 -0.96548 MAIN DIRECTIONS OF THE EFG -0.8943 0.6960 -0.7968 -0.0602 1.0000 1.0000 1.0000 0.6827 -0.6524 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49285 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.429688185 -0.943519809 -6.360083375 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 58.419269855 -54.329825861 21.472799359 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 63.321472269 27.123718597 43.334909580 37.363061325 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457157E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457157E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186083E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186083E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5227918E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5227918E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5187437E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5187437E-03 :DEN : DENSITY INTEGRAL = -30184.40147994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92804 -0.92804 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29026 -0.29026 :VZERO:v0,v0c,v0x -1.82683 -0.92804 -0.89879 v5,v5c,v5x -1.82683 -0.92804 -0.89879 :VZERY:v0,v0c,v0x -1.22107 -0.29026 -0.93081 v5,v5c,v5x -1.22107 -0.29026 -0.93081 :VZERX:v0,v0c,v0x -1.87889 -0.96747 -0.91142 v5,v5c,v5x -1.87889 -0.96747 -0.91142 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0723 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 205 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5828 E(BOTTOM)= -1.571 E(TOP)= 0.405 1 2 202 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0225634 -4.0223679 -4.0221915 -4.0220098 -2.1125806 :EIG00006: -2.1116632 -2.1115647 -2.1103892 -2.1005841 -2.1003465 :EIG00011: -2.0995008 -2.0992553 -2.0966746 -2.0961164 -2.0950745 :EIG00016: -2.0947719 -1.6363230 -1.6316821 -1.6276013 -1.6243234 :EIG00021: -0.7224201 -0.6818895 -0.6775397 -0.6647257 -0.6567735 :EIG00026: -0.6532806 -0.6305188 -0.6302192 -0.6256940 -0.6224898 :EIG00031: -0.6104050 -0.6082136 -0.4456972 -0.4410190 -0.4370241 :EIG00036: -0.4337856 -0.4214273 -0.4150374 -0.4122995 -0.4094652 :EIG00041: -0.4072334 -0.3813797 -0.3612996 -0.3586735 0.2399438 :EIG00046: 0.2597240 0.2706541 0.2764990 0.3163029 0.3192201 :EIG00051: 0.3225383 0.3489446 0.3502471 0.3520308 0.3616732 :EIG00056: 0.3689819 0.3768303 0.3775409 0.3836580 0.3846659 :EIG00061: 0.3889360 0.3954771 0.4068281 0.4268102 0.4323498 :EIG00066: 0.4505619 0.4593533 0.4721373 0.4787767 0.4809662 :EIG00071: 0.4988179 0.5094084 0.5147250 0.5162058 0.5195434 :EIG00076: 0.5270571 0.5411674 0.5504408 0.5529337 0.5583698 :EIG00081: 0.7172552 0.7288160 0.7310478 0.7436761 0.8045737 :EIG00086: 0.8049429 0.8210153 0.8296182 0.8370170 0.8405398 :EIG00091: 0.8507761 0.8518815 0.9001137 0.9053068 0.9071191 :EIG00096: 0.9137516 0.9152413 0.9202931 0.9219246 0.9253533 :EIG00101: 0.9293027 0.9311522 0.9321940 0.9332419 0.9342955 :EIG00106: 0.9375467 0.9388692 0.9389804 0.9395438 0.9407653 :EIG00111: 0.9434162 0.9446000 0.9456346 0.9483420 0.9487905 :EIG00116: 0.9501088 0.9515423 0.9528959 0.9548750 0.9555245 :EIG00121: 0.9562791 0.9592285 0.9598070 0.9622986 0.9711768 :EIG00126: 0.9938158 1.0073938 1.0137364 1.0160108 1.0207031 :EIG00131: 1.0486234 1.0758544 1.0829734 1.0982912 1.0992818 :EIG00136: 1.1003118 1.1064295 1.1133985 1.1190761 1.1342171 :EIG00141: 1.1368490 1.1606572 1.1944093 1.1991512 1.2131114 :EIG00146: 1.2256737 1.2283465 1.2355877 1.2440886 1.3782750 :EIG00151: 1.4537880 1.4624331 1.5236883 1.5531183 1.5909913 :EIG00156: 1.6538669 1.6832907 1.6872216 1.6935706 1.7096139 :EIG00161: 1.7200754 1.7324823 1.7491773 1.7606856 1.7720527 :EIG00166: 1.7729506 1.7886416 1.8135998 1.8146726 1.8312283 :EIG00171: 1.8375440 1.8764563 1.8909355 1.9085959 1.9131789 :EIG00176: 1.9479586 1.9626471 1.9672680 1.9979056 2.0056002 :EIG00181: 2.0506337 2.0673722 2.0757139 2.1086914 2.1123218 :EIG00186: 2.1399076 2.1451613 2.1517587 2.1595482 2.2357324 :EIG00191: 2.2456342 2.2484429 2.2675954 2.2739701 2.2901770 :EIG00196: 2.3012574 2.3062644 2.3247970 2.3274684 2.4012728 :EIG00201: 2.4089171 2.4188061 2.4373031 2.4657697 2.4813342 :EIG00206: 2.4941954 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531517 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4097 0.0330 1.9981 1.9986 1.9984 0.5214 0.4246 0.5003 0.3743 0.5890 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9852 5.8433 -2.0885 0.0505 -0.5893 0.0050 -0.5813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3475 0.1517 0.3664 2.3592 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12112 -1.23311 0.18907 -1.31019 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1606 1.7512 1.7468 1.7458 0.0657 0.0829 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9491 -0.4329 0.0157 -0.6023 0.0053 -0.5961 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: 0.0473 0.4553 0.2947 0.4584 0.3628 0.4337 0.1553 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92254 9.28413 1.90131 3.02123 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7081 0.0053 -1.2453 0.0014 -1.6363 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: 0.0155 0.3933 3.8932 0.4084 0.0114 0.6078 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40441 -0.22448 -0.75564 3.16005 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636857 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9310 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6203 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8933 0.4115 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47985 -0.60823 -1.50128 1.02144 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.929139 :SUM : SUM OF EIGENVALUES = -85.000590105 :XSUM : SUM OF EIGENVALUES = -118.381330418 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005552425 Phidc= 30.5010071522 Eimp-TrlogGimp= -2.89107763764 Tr(Sigma*G)/2-Phidc= -19.4004519097 = 16.8337404854 sum_i Sigma_oo(i)*n(i)/2= 17.4422576982 *n/2= 17.5237555953 :EORB -5.70362816076 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076770011 Ry :2S 001: 2S -43.154501755 Ry :2PP001: 2P* -36.189198652 Ry :2P 001: 2P -35.667539902 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.382270012 0.268686025 0.271915763 0.000000000 :1S 002: 1S -2844.592074756 Ry :2S 002: 2S -451.577696068 Ry :2PP002: 2P* -425.791801298 Ry :2P 002: 2P -395.426525918 Ry :3S 002: 3S -95.583097854 Ry :3PP002: 3P* -84.717111895 Ry :3P 002: 3P -78.798634906 Ry :3DD002: 3D* -59.776810680 Ry :3D 002: 3D -58.510656668 Ry :4S 002: 4S -18.287990253 Ry :4PP002: 4P* -14.291061197 Ry :4P 002: 4P -13.033157841 Ry :4DD002: 4D* -6.484415248 Ry :4D 002: 4D -6.266246168 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.429222401 31.276464249 -16.643695021 0.000000000 :1S 003: 1S -36.456826415 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.171789604 -15.793883614 -28.356031735 -25.329922301 :1S 004: 1S -36.455291691 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846900 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.211750 0.000000 9866.116038 9983.327788 :RTO002: 2 491.738061 0.000000 537553.449691 538045.187752 :RTO003: 3 14.967359 0.000000 304.062667 319.030026 :RTO004: 4 14.962306 0.000000 304.064584 319.026890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2446658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7225940 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419030 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6368566 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92357 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3134023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5327480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7233188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420897 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367464 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006302 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003144 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002326 :DIS : CHARGE DISTANCE ( 0.0013438 for atom 1 spin 1) 0.0005507 :BIG check (qbig,qrms,qtot) 0.448D-03 0.491D-03 0.551D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50910 DISTAN 2.459E-02 % :CHARG: CLM CHARGE /ATOM 91.50198 DISTAN 1.263E-03 % Step History 1 2.3820E-02 1.0032E+00 4.1539E-03 1.0000E+00 2 2.2839E-02 9.9609E-01 4.6872E-03 1.0000E+00 3 2.2411E-02 1.0004E+00 4.6186E-03 1.0000E+00 4 2.2104E-02 1.0024E+00 6.5284E-03 1.0000E+00 5 2.1987E-02 9.3725E-01 1.6197E-02 1.0000E+00 6 2.2572E-02 1.0057E+00 1.6410E-02 8.9562E-01 7 2.2864E-02 3.2338E-01 3.3683E-01 1.0000E+00 8 2.8807E-02 3.2338E-01 9.5237E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 106 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.650757E+00 0.000000E+00 3.745760E-01 7.911620E+00 1.055249E+01 0.000000E+00 2 9.976966E-03 0.000000E+00 3.749248E-01 8.795229E-02 1.078071E-01 0.000000E+00 3 7.093444E-05 0.000000E+00 3.725639E-01 3.481778E-04 4.283452E-04 0.000000E+00 4 4.293759E-06 0.000000E+00 3.731731E-01 7.685268E-05 7.986083E-05 0.000000E+00 5 7.665586E-07 0.000000E+00 3.751840E-01 2.763528E-06 4.305311E-06 0.000000E+00 6 1.427934E-08 0.000000E+00 3.668406E-01 1.671657E-07 1.741028E-07 0.000000E+00 7 7.815650E-11 0.000000E+00 3.681357E-01 4.631189E-09 4.689809E-09 0.000000E+00 8 1.897051E-09 0.000000E+00 5.541171E-02 3.476736E-08 4.279858E-08 0.000000E+00 :INFO : / 0.264D+01 0.298D+01 :INFO : Ratio Explained 3.475E-06 Expected diagonalization 2.5000E-04 2.5000E-04 :INFO : Singular value 1.058E+01 Weight 1.000E+00 Projections -1.163E-02 -2.211E-03 :INFO : Singular value 1.075E-01 Weight 1.000E+00 Projections -1.002E-02 -2.463E-03 :INFO : Singular value 4.285E-04 Weight 7.461E-01 Projections -6.879E-03 -4.795E-02 :INFO : Singular value 7.992E-05 Weight 9.273E-02 Projections -7.707E-03 -4.141E-03 :INFO : Singular value 4.301E-06 Weight 2.959E-04 Projections -1.203E-02 1.651E-04 :INFO : Singular value 1.742E-07 Weight 4.854E-07 Projections 3.565E-02 1.448E-07 :INFO : Singular value 4.281E-08 Weight 2.932E-08 Projections 2.338E-02 -8.199E-08 :INFO : Singular value 4.686E-09 Weight 3.513E-10 Projections -4.766E-03 -3.619E-10 :INFOA : Angle/Mag Pratt to MSEC Cauchy 20.33 1.338E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 20.70 1.271E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.98 :INFO : Bounds 0.234D-01 0.200D+00 0.884D+00 0.234D-01 :DIRM : MEMORY 8/8 RESCALE 3.91 RED 2.034 PRED 0.952 NEXT 0.170 COND 1.32E+00 :INFOA : Angle MSEC to MSR1 Full 2.37 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.691E-03 |PRATT|= 4.332E-03 ANGLE= 7.9 DEGREES :DIRQ : |MSR1|= 2.609E-03 |PRATT|= 4.623E-03 ANGLE= 25.9 DEGREES :DIR : |MSR1|= 3.748E-03 |PRATT|= 6.336E-03 ANGLE= 19.4 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.023 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3177297 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419566 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77442648 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.125 -0.675 -6.088 0.000 partial forces :FOR003: 3.ATOM 23.554 -23.053 4.829 0.000 partial forces :FOR004: 4.ATOM 22.305 11.330 14.979 12.033 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -6.088 0.000 -0.675 partial forces :FCA003: 3.ATOM 4.829 0.000 -23.053 partial forces :FCA004: 4.ATOM 11.330 14.979 12.033 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -6.088167612 0.000000000 -0.674833784 partial forces :FGL003: 3.ATOM 4.829104338 0.000000000 -23.053361612 partial forces :FGL004: 4.ATOM 11.329834983 14.978877845 12.033139024 partial forces ------- LaVO3.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24373E+00 :EFG001: EFG = 1.99272 *10**21 V / m**2 V20 TOT/SRF= -1.13670 -0.02557 V22 TOT/SRF= 0.46208 0.00619 V22M TOT/SRF= -1.25353 -0.04719 V21 TOT/SRF= -0.42877 -0.00652 V21M TOT/SRF= -0.54909 -0.00487 1.11836 -1.25353 -0.42877 1.99272 0.00000 0.00000 -1.25353 0.19419 -0.54909 0.00000 -0.23209 0.00000 -0.42877 -0.54909 -1.31255 0.00000 0.00000 -1.76063 MAIN DIRECTIONS OF THE EFG 1.0000 0.6811 0.3763 -0.6925 1.0000 0.5222 -0.0147 -0.7785 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76706 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28848E+00 :EFG002: EFG = -11.41556 *10**21 V / m**2 V20 TOT/SRF= 2.61679 0.00736 V22 TOT/SRF= -3.41760 -0.01251 V22M TOT/SRF= 9.29646 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92840 9.29646 0.00000 -11.41556 0.00000 0.00000 9.29646 1.90680 0.00000 0.00000 8.39395 0.00000 0.00000 0.00000 3.02161 0.00000 0.00000 3.02161 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47062 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71645E+00 :EFG003: EFG = 3.96440 *10**21 V / m**2 V20 TOT/SRF= 3.43327 0.62776 V22 TOT/SRF= -0.70622 0.09526 V22M TOT/SRF= -0.30413 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68842 -0.30413 0.00000 -2.75112 0.00000 0.00000 -0.30413 -1.27599 0.00000 0.00000 -1.21328 0.00000 0.00000 0.00000 3.96440 0.00000 0.00000 3.96440 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2062 0.0000 0.2062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.6 :ETA003: ASYMM. ETA = 0.38791 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72279E+00 :EFG004: EFG = 3.80901 *10**21 V / m**2 V20 TOT/SRF= 1.06720 0.16538 V22 TOT/SRF= 1.30164 0.27922 V22M TOT/SRF= -0.52919 0.06381 V21 TOT/SRF= -2.82574 -0.53494 V21M TOT/SRF= -0.81770 0.01565 0.68549 -0.52919 -2.82574 3.80901 0.00000 0.00000 -0.52919 -1.91779 -0.81770 0.00000 -2.84535 0.00000 -2.82574 -0.81770 1.23230 0.00000 0.00000 -0.96366 MAIN DIRECTIONS OF THE EFG -0.8945 0.6968 -0.7959 -0.0601 1.0000 1.0000 1.0000 0.6834 -0.6518 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49401 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.787869384 -0.956604064 -5.708269498 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 58.023073752 -53.940730882 21.379304000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.933246327 27.016140362 43.031019867 37.135602626 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457127E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457127E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187031E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187031E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5231558E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5231558E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5190889E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5190889E-03 :DEN : DENSITY INTEGRAL = -30184.34750306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92817 -0.92817 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29029 -0.29029 :VZERO:v0,v0c,v0x -1.82701 -0.92817 -0.89884 v5,v5c,v5x -1.82701 -0.92817 -0.89884 :VZERY:v0,v0c,v0x -1.22115 -0.29029 -0.93086 v5,v5c,v5x -1.22115 -0.29029 -0.93086 :VZERX:v0,v0c,v0x -1.87908 -0.96761 -0.91147 v5,v5c,v5x -1.87908 -0.96761 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227577 -4.0225622 -4.0223859 -4.0222042 -2.1127866 :EIG00006: -2.1118690 -2.1117712 -2.1105964 -2.1007511 -2.1005134 :EIG00011: -2.0996661 -2.0994235 -2.0968228 -2.0962665 -2.0952230 :EIG00016: -2.0949205 -1.6363849 -1.6317455 -1.6276654 -1.6243882 :EIG00021: -0.7223578 -0.6818432 -0.6774983 -0.6646827 -0.6567479 :EIG00026: -0.6532495 -0.6304539 -0.6301558 -0.6256631 -0.6224248 :EIG00031: -0.6103693 -0.6081364 -0.4457102 -0.4410421 -0.4370542 :EIG00036: -0.4338163 -0.4214593 -0.4150700 -0.4123238 -0.4095000 :EIG00041: -0.4072588 -0.3813906 -0.3613147 -0.3586879 0.2399949 :EIG00046: 0.2597790 0.2707131 0.2765093 0.3163050 0.3192527 :EIG00051: 0.3225710 0.3490058 0.3503029 0.3521017 0.3617220 :EIG00056: 0.3690101 0.3768508 0.3775773 0.3836976 0.3847153 :EIG00061: 0.3889799 0.3955225 0.4068822 0.4268163 0.4323712 :EIG00066: 0.4505934 0.4593951 0.4721844 0.4788030 0.4810222 :EIG00071: 0.4988574 0.5094550 0.5147657 0.5162734 0.5196157 :EIG00076: 0.5271252 0.5412272 0.5504985 0.5529863 0.5584250 :EIG00081: 0.7171562 0.7287295 0.7309614 0.7435841 0.8044775 :EIG00086: 0.8048366 0.8209010 0.8295235 0.8369052 0.8404309 :EIG00091: 0.8506546 0.8517778 0.9000097 0.9051935 0.9070069 :EIG00096: 0.9136973 0.9151643 0.9201826 0.9218141 0.9252513 :EIG00101: 0.9291930 0.9310401 0.9320819 0.9331253 0.9341729 :EIG00106: 0.9374258 0.9387560 0.9388588 0.9394213 0.9406492 :EIG00111: 0.9432925 0.9444714 0.9455086 0.9482180 0.9486689 :EIG00116: 0.9499909 0.9514297 0.9527672 0.9547582 0.9553984 :EIG00121: 0.9561573 0.9591118 0.9596936 0.9621798 0.9711088 :EIG00126: 0.9937691 1.0072836 1.0137326 1.0159995 1.0207135 :EIG00131: 1.0486332 1.0757886 1.0829834 1.0982545 1.0992506 :EIG00136: 1.1002828 1.1064237 1.1133841 1.1190806 1.1341594 :EIG00141: 1.1368234 1.1606420 1.1944110 1.1991524 1.2131261 :EIG00146: 1.2256891 1.2283531 1.2355960 1.2440884 1.3783108 :EIG00151: 1.4538206 1.4624716 1.5237206 1.5531525 1.5910236 :EIG00156: 1.6538878 1.6833210 1.6872638 1.6936012 1.7096418 :EIG00161: 1.7200986 1.7325198 1.7492113 1.7607231 1.7720858 :EIG00166: 1.7729754 1.7886697 1.8136326 1.8147062 1.8312557 :EIG00171: 1.8375682 1.8764760 1.8909517 1.9086078 1.9131977 :EIG00176: 1.9479923 1.9626776 1.9673100 1.9979621 2.0056510 :EIG00181: 2.0506632 2.0673960 2.0757432 2.1087095 2.1123332 :EIG00186: 2.1399345 2.1451676 2.1517722 2.1595679 2.2357582 :EIG00191: 2.2456493 2.2484743 2.2676248 2.2739976 2.2902075 :EIG00196: 2.3012976 2.3062965 2.3248449 2.3275090 2.4013080 :EIG00201: 2.4089534 2.4188390 2.4373358 2.4658067 2.4813884 :EIG00206: 2.4942334 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4105 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5005 0.3745 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3475 0.1517 0.3665 2.3600 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11826 -1.22966 0.18974 -1.30799 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9491 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4553 0.2947 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92186 9.28350 1.90253 3.01933 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8931 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40586 -0.22435 -0.75817 3.16403 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48042 -0.60796 -1.50276 1.02234 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931143 :SUM : SUM OF EIGENVALUES = -85.002195234 :XSUM : SUM OF EIGENVALUES = -118.382270080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005552425 Phidc= 30.5010071522 Eimp-TrlogGimp= -2.89107763764 Tr(Sigma*G)/2-Phidc= -19.4004519097 = 16.8337404854 sum_i Sigma_oo(i)*n(i)/2= 17.4422576982 *n/2= 17.5237555953 :EORB -5.70362816076 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076937057 Ry :2S 001: 2S -43.154776590 Ry :2PP001: 2P* -36.189463262 Ry :2P 001: 2P -35.667805214 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.326738504 0.286702322 -0.156715758 0.000000000 :1S 002: 1S -2844.592337386 Ry :2S 002: 2S -451.577957786 Ry :2PP002: 2P* -425.792063440 Ry :2P 002: 2P -395.426787909 Ry :3S 002: 3S -95.583347297 Ry :3PP002: 3P* -84.717362088 Ry :3P 002: 3P -78.798883933 Ry :3DD002: 3D* -59.777062332 Ry :3D 002: 3D -58.510907985 Ry :4S 002: 4S -18.288187611 Ry :4PP002: 4P* -14.291255147 Ry :4P 002: 4P -13.033347472 Ry :4DD002: 4D* -6.484595201 Ry :4D 002: 4D -6.266424593 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.413159981 31.264701477 -16.631606698 0.000000000 :1S 003: 1S -36.456886268 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.156023503 -15.811987402 -28.339230608 -25.311802258 :1S 004: 1S -36.455219120 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846918 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214135 0.000000 9866.114745 9983.328880 :RTO002: 2 491.748496 0.000000 537553.459292 538045.207788 :RTO003: 3 14.967501 0.000000 304.062644 319.030145 :RTO004: 4 14.962409 0.000000 304.064486 319.026895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2440644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227312 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418767 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92536 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3177297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419566 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001107 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000368 :DIS : CHARGE DISTANCE ( 0.0001962 for atom 2 spin 1) 0.0001091 :BIG check (qbig,qrms,qtot) 0.654D-04 0.898D-04 0.109D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50977 DISTAN 3.056E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 3.319E-04 % Step History 1 2.2839E-02 9.9609E-01 4.6872E-03 1.0000E+00 2 2.2411E-02 1.0004E+00 4.6186E-03 1.0000E+00 3 2.2104E-02 1.0024E+00 6.5284E-03 1.0000E+00 4 2.1987E-02 9.3725E-01 1.6197E-02 1.0000E+00 5 2.2572E-02 1.0057E+00 1.6410E-02 8.9562E-01 6 2.2864E-02 3.2338E-01 3.3683E-01 1.0000E+00 7 2.8807E-02 2.0340E+00 9.5237E-01 1.0000E+00 8 2.3417E-02 2.0340E+00 1.6961E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 107 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.816583E+00 0.000000E+00 2.468574E-01 7.153215E+00 8.762208E+00 0.000000E+00 2 -5.672911E-03 2.177354E-02 2.426814E-01 8.346842E-01 1.023960E+00 0.000000E+00 3 -5.672911E-03 -2.177354E-02 2.436765E-01 1.189193E-02 1.884909E-02 0.000000E+00 4 8.947187E-06 0.000000E+00 2.471444E-01 1.405390E-04 1.479152E-04 0.000000E+00 5 4.883673E-06 0.000000E+00 2.251516E-01 6.715291E-05 8.430473E-05 0.000000E+00 6 -1.231810E-07 0.000000E+00 2.278642E-01 1.224017E-06 1.014345E-06 0.000000E+00 7 2.808052E-09 0.000000E+00 -2.559303E-01 1.757547E-07 6.816278E-08 0.000000E+00 8 2.567909E-08 0.000000E+00 6.278052E-01 5.196770E-08 1.845744E-07 0.000000E+00 :INFO : / 0.206D+01 0.394D+01 :INFO : Ratio Explained 3.568E-06 Expected diagonalization 1.1921E-07 2.5000E-04 :INFO : Singular value 9.200E+00 Weight 1.000E+00 Projections -1.134E-03 -2.967E-04 :INFO : Singular value 9.762E-01 Weight 1.000E+00 Projections 6.222E-03 -7.093E-06 :INFO : Singular value 1.883E-02 Weight 9.998E-01 Projections 3.572E-03 7.769E-03 :INFO : Singular value 1.494E-04 Weight 2.632E-01 Projections -7.972E-03 1.227E-02 :INFO : Singular value 8.352E-05 Weight 1.004E-01 Projections -7.623E-03 6.965E-03 :INFO : Singular value 1.021E-06 Weight 1.669E-05 Projections -1.854E-03 -2.331E-06 :INFO : Singular value 1.854E-07 Weight 5.500E-07 Projections 2.848E-03 1.901E-07 :INFO : Singular value 6.733E-08 Weight 7.254E-08 Projections -8.571E-03 -1.265E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 46.91 2.219E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 56.80 5.072E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.84 :INFO : Bounds 0.256D-01 0.200D+00 0.253D+00 0.256D-01 :DIRM : MEMORY 8/8 RESCALE 4.30 RED 0.203 PRED 0.170 NEXT 0.592 COND 1.15E+00 :INFOA : Angle MSEC to MSR1 Full 14.59 :INFOA : Angle SubSpace to MSR1 2.23 4.115E-02 10 Limited by Atoms F by Step T :DIRP : |MSR1|= 3.389E-04 |PRATT|= 5.932E-04 ANGLE= 25.4 DEGREES :DIRQ : |MSR1|= 8.440E-04 |PRATT|= 1.215E-03 ANGLE= 23.8 DEGREES :DIR : |MSR1|= 9.095E-04 |PRATT|= 1.352E-03 ANGLE= 24.4 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.026 LMStep 0.904 Step CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3185012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228461 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419414 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77311868 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.903 -0.670 -5.865 0.000 partial forces :FOR003: 3.ATOM 23.168 -22.676 4.748 0.000 partial forces :FOR004: 4.ATOM 21.936 11.204 14.692 11.824 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.865 0.000 -0.670 partial forces :FCA003: 3.ATOM 4.748 0.000 -22.676 partial forces :FCA004: 4.ATOM 11.204 14.692 11.824 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.864985256 0.000000000 -0.669901742 partial forces :FGL003: 3.ATOM 4.747697302 0.000000000 -22.676029405 partial forces :FGL004: 4.ATOM 11.204152960 14.691789259 11.823800368 partial forces ------- LaVO3.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24377E+00 :EFG001: EFG = 1.99848 *10**21 V / m**2 V20 TOT/SRF= -1.13960 -0.02559 V22 TOT/SRF= 0.46289 0.00618 V22M TOT/SRF= -1.25759 -0.04720 V21 TOT/SRF= -0.42987 -0.00653 V21M TOT/SRF= -0.54996 -0.00488 1.12084 -1.25759 -0.42987 1.99848 0.00000 0.00000 -1.25759 0.19506 -0.54996 0.00000 -0.23354 0.00000 -0.42987 -0.54996 -1.31590 0.00000 0.00000 -1.76493 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3765 -0.6928 1.0000 0.5222 -0.0147 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76628 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28846E+00 :EFG002: EFG = -11.41547 *10**21 V / m**2 V20 TOT/SRF= 2.61625 0.00735 V22 TOT/SRF= -3.41736 -0.01250 V22M TOT/SRF= 9.29678 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92785 9.29678 0.00000 -11.41547 0.00000 0.00000 9.29678 1.90687 0.00000 0.00000 8.39448 0.00000 0.00000 0.00000 3.02099 0.00000 0.00000 3.02099 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71646E+00 :EFG003: EFG = 3.96329 *10**21 V / m**2 V20 TOT/SRF= 3.43231 0.62769 V22 TOT/SRF= -0.70763 0.09525 V22M TOT/SRF= -0.30499 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68927 -0.30499 0.00000 -2.75220 0.00000 0.00000 -0.30499 -1.27401 0.00000 0.00000 -1.21108 0.00000 0.00000 0.00000 3.96329 0.00000 0.00000 3.96329 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38885 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80826 *10**21 V / m**2 V20 TOT/SRF= 1.06682 0.16535 V22 TOT/SRF= 1.30116 0.27919 V22M TOT/SRF= -0.53001 0.06380 V21 TOT/SRF= -2.82534 -0.53488 V21M TOT/SRF= -0.81837 0.01566 0.68524 -0.53001 -2.82534 3.80826 0.00000 0.00000 -0.53001 -1.91709 -0.81837 0.00000 -2.84602 0.00000 -2.82534 -0.81837 1.23186 0.00000 0.00000 -0.96224 MAIN DIRECTIONS OF THE EFG -0.8945 0.6971 -0.7956 -0.0601 1.0000 1.0000 1.0000 0.6836 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49466 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.584207700 -0.958566852 -5.501320317 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.892095866 -53.806821391 21.361665094 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.799663752 26.974810642 42.926162715 37.060786726 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457134E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457134E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187152E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187152E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232688E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232688E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191960E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191960E-03 :DEN : DENSITY INTEGRAL = -30184.32539623 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92819 -0.92819 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82704 -0.92819 -0.89885 v5,v5c,v5x -1.82704 -0.92819 -0.89885 :VZERY:v0,v0c,v0x -1.22115 -0.29028 -0.93087 v5,v5c,v5x -1.22115 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87911 -0.96763 -0.91147 v5,v5c,v5x -1.87911 -0.96763 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227730 -4.0225775 -4.0224012 -4.0222195 -2.1128145 :EIG00006: -2.1118967 -2.1117991 -2.1106245 -2.1007591 -2.1005213 :EIG00011: -2.0996733 -2.0994318 -2.0968216 -2.0962661 -2.0952218 :EIG00016: -2.0949193 -1.6364395 -1.6318007 -1.6277209 -1.6244441 :EIG00021: -0.7223450 -0.6818327 -0.6774902 -0.6646761 -0.6567452 :EIG00026: -0.6532452 -0.6304366 -0.6301385 -0.6256560 -0.6224063 :EIG00031: -0.6103587 -0.6081122 -0.4457423 -0.4410791 -0.4370944 :EIG00036: -0.4338570 -0.4215019 -0.4151096 -0.4123610 -0.4095405 :EIG00041: -0.4072945 -0.3814192 -0.3613442 -0.3587176 0.2400142 :EIG00046: 0.2598006 0.2707278 0.2765178 0.3163172 0.3192748 :EIG00051: 0.3225934 0.3490231 0.3503161 0.3521211 0.3617349 :EIG00056: 0.3690158 0.3768542 0.3775881 0.3837100 0.3847299 :EIG00061: 0.3889908 0.3955335 0.4068945 0.4268166 0.4323814 :EIG00066: 0.4505997 0.4594032 0.4721941 0.4788059 0.4810352 :EIG00071: 0.4988643 0.5094645 0.5147743 0.5162938 0.5196386 :EIG00076: 0.5271434 0.5412426 0.5505149 0.5530018 0.5584421 :EIG00081: 0.7171467 0.7287298 0.7309611 0.7435851 0.8044731 :EIG00086: 0.8048288 0.8208879 0.8295233 0.8369010 0.8404272 :EIG00091: 0.8506357 0.8517712 0.8999949 0.9051906 0.9069901 :EIG00096: 0.9136585 0.9151238 0.9201109 0.9217466 0.9251841 :EIG00101: 0.9291338 0.9309821 0.9320313 0.9330528 0.9340969 :EIG00106: 0.9373512 0.9386881 0.9387869 0.9393475 0.9405757 :EIG00111: 0.9432294 0.9443961 0.9454331 0.9481428 0.9485957 :EIG00116: 0.9499168 0.9513597 0.9526887 0.9546852 0.9553220 :EIG00121: 0.9560824 0.9590410 0.9596213 0.9621056 0.9710557 :EIG00126: 0.9937279 1.0072721 1.0137098 1.0159716 1.0206974 :EIG00131: 1.0486109 1.0757717 1.0829740 1.0982433 1.0992392 :EIG00136: 1.1002711 1.1064105 1.1133676 1.1190646 1.1341473 :EIG00141: 1.1368103 1.1606229 1.1943841 1.1991246 1.2131089 :EIG00146: 1.2256719 1.2283335 1.2355769 1.2440616 1.3783091 :EIG00151: 1.4538162 1.4624670 1.5237154 1.5531495 1.5910190 :EIG00156: 1.6538948 1.6833207 1.6872622 1.6935951 1.7096442 :EIG00161: 1.7201003 1.7325156 1.7492062 1.7607302 1.7720960 :EIG00166: 1.7729747 1.7886724 1.8136298 1.8147052 1.8312564 :EIG00171: 1.8375662 1.8764712 1.8909458 1.9086005 1.9131973 :EIG00176: 1.9479890 1.9626788 1.9673138 1.9979671 2.0056553 :EIG00181: 2.0506646 2.0673953 2.0757383 2.1087080 2.1123328 :EIG00186: 2.1399237 2.1451634 2.1517677 2.1595634 2.2357499 :EIG00191: 2.2456369 2.2484708 2.2676225 2.2739913 2.2902028 :EIG00196: 2.3012977 2.3062933 2.3248471 2.3275064 2.4013082 :EIG00201: 2.4089548 2.4188383 2.4373373 2.4658013 2.4813963 :EIG00206: 2.4942343 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4106 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5005 0.3745 0.5892 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3476 0.1517 0.3664 2.3601 0.6604 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11698 -1.22803 0.18985 -1.30683 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724410 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92169 9.28328 1.90292 3.01877 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8931 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40578 -0.22435 -0.75824 3.16402 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636599 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48025 -0.60793 -1.50259 1.02234 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.931217 :SUM : SUM OF EIGENVALUES = -85.002653006 :XSUM : SUM OF EIGENVALUES = -118.381892524 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1005552425 Phidc= 30.5010071522 Eimp-TrlogGimp= -2.89107763764 Tr(Sigma*G)/2-Phidc= -19.4004519097 = 16.8337404854 sum_i Sigma_oo(i)*n(i)/2= 17.4422576982 *n/2= 17.5237555953 :EORB -5.70362816076 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076950176 Ry :2S 001: 2S -43.154811887 Ry :2PP001: 2P* -36.189496539 Ry :2P 001: 2P -35.667838627 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.416782695 0.291684245 -0.297704747 0.000000000 :1S 002: 1S -2844.592465672 Ry :2S 002: 2S -451.578083421 Ry :2PP002: 2P* -425.792189459 Ry :2P 002: 2P -395.426913766 Ry :3S 002: 3S -95.583467598 Ry :3PP002: 3P* -84.717482698 Ry :3P 002: 3P -78.799004109 Ry :3DD002: 3D* -59.777183464 Ry :3D 002: 3D -58.511028990 Ry :4S 002: 4S -18.288291155 Ry :4PP002: 4P* -14.291357615 Ry :4P 002: 4P -13.033448588 Ry :4DD002: 4D* -6.484693077 Ry :4D 002: 4D -6.266521970 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.396900802 31.244884719 -16.634234735 0.000000000 :1S 003: 1S -36.456892312 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.135009152 -15.809353398 -28.320970252 -25.299722669 :1S 004: 1S -36.455185943 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214811 0.000000 9866.114499 9983.329309 :RTO002: 2 491.750597 0.000000 537553.462777 538045.213374 :RTO003: 3 14.967723 0.000000 304.062617 319.030340 :RTO004: 4 14.962438 0.000000 304.064436 319.026874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2441135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228794 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418678 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92564 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3185012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228461 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419414 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000802 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000876 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000876 :DIS : CHARGE DISTANCE ( 0.0002427 for atom 1 spin 1) 0.0001171 :BIG check (qbig,qrms,qtot) 0.809D-04 0.940D-04 0.117D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50982 DISTAN 1.042E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.770E-04 % Step History 1 2.2411E-02 1.0004E+00 4.6186E-03 1.0000E+00 2 2.2104E-02 1.0024E+00 6.5284E-03 1.0000E+00 3 2.1987E-02 9.3725E-01 1.6197E-02 1.0000E+00 4 2.2572E-02 1.0057E+00 1.6410E-02 8.9562E-01 5 2.2864E-02 3.2338E-01 3.3683E-01 1.0000E+00 6 2.8807E-02 2.0340E+00 9.5237E-01 1.0000E+00 7 2.3417E-02 2.0345E-01 1.6961E-01 9.0350E-01 8 2.5590E-02 2.0345E-01 5.9189E-01 9.0350E-01 :INFO : Number of Memory Steps 8 Skipping 108 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.007561E+00 0.000000E+00 2.200613E-01 6.497599E+00 8.323118E+00 0.000000E+00 2 2.278386E-01 0.000000E+00 2.211488E-01 1.054749E+00 1.235064E+00 0.000000E+00 3 1.110725E-01 0.000000E+00 2.251284E-01 4.457697E-01 7.865137E-01 0.000000E+00 4 1.186220E-04 0.000000E+00 1.970648E-01 1.813050E-03 1.816693E-03 0.000000E+00 5 3.215168E-06 0.000000E+00 2.006098E-01 6.202564E-05 7.447318E-05 0.000000E+00 6 4.063099E-07 0.000000E+00 -6.558302E-02 5.795796E-06 6.722054E-06 0.000000E+00 7 -4.168361E-09 3.444637E-08 6.445459E-01 3.956108E-08 5.822729E-08 0.000000E+00 8 -4.168361E-09 -3.444637E-08 7.036184E-01 1.301423E-06 1.065792E-06 0.000000E+00 :INFO : / 0.157D+01 0.324D+01 :INFO : Ratio Explained 1.884E-06 Expected diagonalization 1.1151E-07 2.5000E-04 :INFO : Singular value 9.037E+00 Weight 1.000E+00 Projections 2.616E-03 1.789E-05 :INFO : Singular value 1.181E+00 Weight 1.000E+00 Projections 2.853E-03 9.009E-05 :INFO : Singular value 7.577E-01 Weight 1.000E+00 Projections 3.128E-03 -3.162E-04 :INFO : Singular value 1.817E-03 Weight 9.814E-01 Projections -4.634E-03 7.008E-03 :INFO : Singular value 7.456E-05 Weight 8.168E-02 Projections -6.980E-04 4.949E-03 :INFO : Singular value 6.723E-06 Weight 7.226E-04 Projections -7.944E-04 8.364E-05 :INFO : Singular value 1.072E-06 Weight 1.840E-05 Projections 4.757E-03 1.779E-06 :INFO : Singular value 5.779E-08 Weight 5.344E-08 Projections -1.930E-03 -3.953E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 87.29 8.384E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 87.32 2.594E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.338D-01 0.200D+00 0.192D+00 0.338D-01 :DIRM : MEMORY 8/8 RESCALE 4.96 RED 0.494 PRED 0.592 NEXT 0.781 COND 1.13E+00 :INFOA : Angle MSEC to MSR1 Full 21.68 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.627E-04 |PRATT|= 2.329E-04 ANGLE= 73.0 DEGREES :DIRQ : |MSR1|= 1.528E-04 |PRATT|= 6.480E-04 ANGLE= 60.9 DEGREES :DIR : |MSR1|= 3.039E-04 |PRATT|= 6.886E-04 ANGLE= 71.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.034 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3183287 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322715 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419458 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77308988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.837 -0.667 -5.799 0.000 partial forces :FOR003: 3.ATOM 23.052 -22.562 4.727 0.000 partial forces :FOR004: 4.ATOM 21.824 11.165 14.605 11.761 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.799 0.000 -0.667 partial forces :FCA003: 3.ATOM 4.727 0.000 -22.562 partial forces :FCA004: 4.ATOM 11.165 14.605 11.761 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.799025064 0.000000000 -0.666882607 partial forces :FGL003: 3.ATOM 4.727430359 0.000000000 -22.561936672 partial forces :FGL004: 4.ATOM 11.165457244 14.605192463 11.761064057 partial forces ------- LaVO3.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 1.99937 *10**21 V / m**2 V20 TOT/SRF= -1.14006 -0.02559 V22 TOT/SRF= 0.46302 0.00618 V22M TOT/SRF= -1.25821 -0.04720 V21 TOT/SRF= -0.43004 -0.00653 V21M TOT/SRF= -0.55011 -0.00488 1.12123 -1.25821 -0.43004 1.99937 0.00000 0.00000 -1.25821 0.19519 -0.55011 0.00000 -0.23376 0.00000 -0.43004 -0.55011 -1.31642 0.00000 0.00000 -1.76561 MAIN DIRECTIONS OF THE EFG 1.0000 0.6814 0.3766 -0.6929 1.0000 0.5222 -0.0147 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76617 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28845E+00 :EFG002: EFG = -11.41550 *10**21 V / m**2 V20 TOT/SRF= 2.61621 0.00735 V22 TOT/SRF= -3.41732 -0.01250 V22M TOT/SRF= 9.29686 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92779 9.29686 0.00000 -11.41550 0.00000 0.00000 9.29686 1.90685 0.00000 0.00000 8.39456 0.00000 0.00000 0.00000 3.02094 0.00000 0.00000 3.02094 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47073 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71646E+00 :EFG003: EFG = 3.96279 *10**21 V / m**2 V20 TOT/SRF= 3.43188 0.62766 V22 TOT/SRF= -0.70778 0.09525 V22M TOT/SRF= -0.30507 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68917 -0.30507 0.00000 -2.75212 0.00000 0.00000 -0.30507 -1.27362 0.00000 0.00000 -1.21067 0.00000 0.00000 0.00000 3.96279 0.00000 0.00000 3.96279 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38898 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80779 *10**21 V / m**2 V20 TOT/SRF= 1.06670 0.16535 V22 TOT/SRF= 1.30097 0.27918 V22M TOT/SRF= -0.53009 0.06379 V21 TOT/SRF= -2.82499 -0.53486 V21M TOT/SRF= -0.81845 0.01565 0.68511 -0.53009 -2.82499 3.80779 0.00000 0.00000 -0.53009 -1.91683 -0.81845 0.00000 -0.96189 0.00000 -2.82499 -0.81845 1.23172 0.00000 0.00000 -2.84590 MAIN DIRECTIONS OF THE EFG -0.8945 -0.7956 0.6971 -0.0601 1.0000 1.0000 1.0000 -0.6515 0.6837 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49478 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.551229823 -0.967158833 -5.466329330 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.876380357 -53.789880653 21.361744839 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.781553258 26.967810156 42.911998120 37.051599995 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457136E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457136E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187097E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187097E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232779E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232779E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192057E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192057E-03 :DEN : DENSITY INTEGRAL = -30184.32394160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29027 -0.29027 :VZERO:v0,v0c,v0x -1.82703 -0.92818 -0.89885 v5,v5c,v5x -1.82703 -0.92818 -0.89885 :VZERY:v0,v0c,v0x -1.22113 -0.29027 -0.93086 v5,v5c,v5x -1.22113 -0.29027 -0.93086 :VZERX:v0,v0c,v0x -1.87910 -0.96762 -0.91147 v5,v5c,v5x -1.87910 -0.96762 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 185 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227464 -4.0225509 -4.0223746 -4.0221929 -2.1127924 :EIG00006: -2.1118745 -2.1117769 -2.1106022 -2.1007333 -2.1004955 :EIG00011: -2.0996473 -2.0994060 -2.0967942 -2.0962388 -2.0951943 :EIG00016: -2.0948917 -1.6364531 -1.6318143 -1.6277346 -1.6244578 :EIG00021: -0.7223489 -0.6818358 -0.6774936 -0.6646801 -0.6567489 :EIG00026: -0.6532490 -0.6304394 -0.6301411 -0.6256589 -0.6224087 :EIG00031: -0.6103610 -0.6081140 -0.4457532 -0.4410906 -0.4371063 :EIG00036: -0.4338691 -0.4215144 -0.4151212 -0.4123725 -0.4095521 :EIG00041: -0.4073054 -0.3814292 -0.3613543 -0.3587277 0.2400153 :EIG00046: 0.2598024 0.2707260 0.2765200 0.3163225 0.3192804 :EIG00051: 0.3225992 0.3490216 0.3503135 0.3521192 0.3617335 :EIG00056: 0.3690141 0.3768526 0.3775872 0.3837095 0.3847287 :EIG00061: 0.3889894 0.3955312 0.4068913 0.4268151 0.4323818 :EIG00066: 0.4505969 0.4593994 0.4721903 0.4788018 0.4810316 :EIG00071: 0.4988603 0.5094607 0.5147707 0.5162918 0.5196372 :EIG00076: 0.5271405 0.5412393 0.5505122 0.5529994 0.5584401 :EIG00081: 0.7171606 0.7287466 0.7309774 0.7436030 0.8044886 :EIG00086: 0.8048442 0.8209019 0.8295406 0.8369192 0.8404452 :EIG00091: 0.8506482 0.8517868 0.9000066 0.9052097 0.9070024 :EIG00096: 0.9136507 0.9151192 0.9200965 0.9217343 0.9251704 :EIG00101: 0.9291250 0.9309743 0.9320273 0.9330390 0.9340823 :EIG00106: 0.9373370 0.9386757 0.9387741 0.9393340 0.9405611 :EIG00111: 0.9432210 0.9443828 0.9454193 0.9481288 0.9485823 :EIG00116: 0.9499023 0.9513464 0.9526738 0.9546710 0.9553076 :EIG00121: 0.9560682 0.9590277 0.9596069 0.9620911 0.9710432 :EIG00126: 0.9937175 1.0072858 1.0137014 1.0159623 1.0206902 :EIG00131: 1.0486009 1.0757762 1.0829697 1.0982456 1.0992403 :EIG00136: 1.1002717 1.1064068 1.1133641 1.1190579 1.1341523 :EIG00141: 1.1368103 1.1606183 1.1943735 1.1991137 1.2131000 :EIG00146: 1.2256630 1.2283251 1.2355682 1.2440510 1.3783040 :EIG00151: 1.4538104 1.4624606 1.5237092 1.5531441 1.5910134 :EIG00156: 1.6538969 1.6833175 1.6872564 1.6935888 1.7096424 :EIG00161: 1.7200989 1.7325095 1.7492003 1.7607290 1.7720960 :EIG00166: 1.7729718 1.7886711 1.8136251 1.8147008 1.8312547 :EIG00171: 1.8375632 1.8764673 1.8909418 1.9085966 1.9131962 :EIG00176: 1.9479844 1.9626768 1.9673111 1.9979630 2.0056518 :EIG00181: 2.0506629 2.0673934 2.0757335 2.1087067 2.1123333 :EIG00186: 2.1399168 2.1451628 2.1517658 2.1595607 2.2357444 :EIG00191: 2.2456309 2.2484665 2.2676187 2.2739862 2.2901979 :EIG00196: 2.3012934 2.3062889 2.3248426 2.3275009 2.4013047 :EIG00201: 2.4089516 2.4188345 2.4373348 2.4657950 2.4813936 :EIG00206: 2.4942306 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531003 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4091 0.0330 1.9981 1.9986 1.9984 0.5211 0.4246 0.5004 0.3744 0.5885 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3493 0.1517 0.3660 2.3586 0.6604 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10946 -1.21709 0.18794 -1.29740 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724507 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1607 1.7513 1.7469 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4583 0.3629 0.4336 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92227 9.28321 1.90347 3.01880 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8931 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40568 -0.22446 -0.75799 3.16367 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636586 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2849 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8931 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48012 -0.60801 -1.50244 1.02232 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.924804 :SUM : SUM OF EIGENVALUES = -85.007215457 :XSUM : SUM OF EIGENVALUES = -118.388205047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0995240437 Phidc= 30.5060148811 Eimp-TrlogGimp= -2.87523718149 Tr(Sigma*G)/2-Phidc= -19.4064908375 = 16.8335189664 sum_i Sigma_oo(i)*n(i)/2= 17.4418160014 *n/2= 17.5264020509 :EORB -5.70540357296 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076916455 Ry :2S 001: 2S -43.154777460 Ry :2PP001: 2P* -36.189462100 Ry :2P 001: 2P -35.667804191 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.442043864 0.299303354 -0.325300292 0.000000000 :1S 002: 1S -2844.592484095 Ry :2S 002: 2S -451.578101271 Ry :2PP002: 2P* -425.792207372 Ry :2P 002: 2P -395.426931651 Ry :3S 002: 3S -95.583484957 Ry :3PP002: 3P* -84.717500084 Ry :3P 002: 3P -78.799021464 Ry :3DD002: 3D* -59.777200883 Ry :3D 002: 3D -58.511046398 Ry :4S 002: 4S -18.288307784 Ry :4PP002: 4P* -14.291374206 Ry :4P 002: 4P -13.033465133 Ry :4DD002: 4D* -6.484709470 Ry :4D 002: 4D -6.266538341 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.391052927 31.237169834 -16.636281076 0.000000000 :1S 003: 1S -36.456894673 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.126932456 -15.806060464 -28.314477259 -25.295916735 :1S 004: 1S -36.455187614 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214480 0.000000 9866.114496 9983.328976 :RTO002: 2 491.757692 0.000000 537553.462999 538045.220691 :RTO003: 3 14.967468 0.000000 304.062613 319.030081 :RTO004: 4 14.962159 0.000000 304.064432 319.026591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2431677 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5310033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229766 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418572 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365860 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91920 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3183287 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322715 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419458 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011611 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001071 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001164 :DIS : CHARGE DISTANCE ( 0.0011611 for atom 1 spin 1) 0.0003269 :BIG check (qbig,qrms,qtot) 0.387D-03 0.375D-03 0.327D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50977 DISTAN 2.392E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 9.007E-04 % Step History 1 2.2104E-02 1.0024E+00 6.5284E-03 1.0000E+00 2 2.1987E-02 9.3725E-01 1.6197E-02 1.0000E+00 3 2.2572E-02 1.0057E+00 1.6410E-02 8.9562E-01 4 2.2864E-02 3.2338E-01 3.3683E-01 1.0000E+00 5 2.8807E-02 2.0340E+00 9.5237E-01 1.0000E+00 6 2.3417E-02 2.0345E-01 1.6961E-01 9.0350E-01 7 2.5590E-02 4.9403E-01 5.9189E-01 1.0000E+00 8 3.3780E-02 4.9403E-01 7.8071E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 109 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.738636E-01 6.115656E-01 1.728256E-01 6.511496E+00 6.642141E+00 0.000000E+00 2 4.738636E-01 -6.115656E-01 1.756089E-01 1.336288E+00 2.128403E+00 0.000000E+00 3 8.472555E-03 0.000000E+00 1.553018E-01 1.493072E-01 1.812103E-01 0.000000E+00 4 3.439940E-04 0.000000E+00 1.578166E-01 2.658592E-03 4.538695E-03 0.000000E+00 5 9.318864E-06 0.000000E+00 -3.839704E-01 2.387656E-04 2.464951E-04 0.000000E+00 6 2.578574E-07 0.000000E+00 5.807730E-01 1.129818E-05 1.340752E-05 0.000000E+00 7 8.480851E-09 0.000000E+00 5.496151E-02 4.159605E-07 4.592154E-07 0.000000E+00 8 2.379873E-08 0.000000E+00 4.323631E-02 6.617364E-07 6.868035E-07 0.000000E+00 :INFO : / 0.231D+01 0.137D+02 :INFO : Ratio Explained 6.391E-07 Expected diagonalization 3.6671E+00 2.5000E-04 :INFO : Singular value 7.110E+00 Weight 1.000E+00 Projections 2.616E-03 -2.302E-03 :INFO : Singular value 2.051E+00 Weight 1.000E+00 Projections 3.835E-03 -1.078E-03 :INFO : Singular value 1.759E-01 Weight 1.000E+00 Projections 1.291E-03 3.078E-03 :INFO : Singular value 4.591E-03 Weight 9.970E-01 Projections 1.962E-03 -7.153E-03 :INFO : Singular value 2.440E-04 Weight 4.879E-01 Projections -4.314E-03 -3.932E-03 :INFO : Singular value 1.338E-05 Weight 2.857E-03 Projections 2.359E-03 1.858E-06 :INFO : Singular value 7.397E-07 Weight 8.755E-06 Projections 4.287E-03 -4.116E-07 :INFO : Singular value 4.261E-07 Weight 2.905E-06 Projections -3.598E-03 -5.752E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 7.93 1.566E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 6.53 2.186E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.279D-01 0.200D+00 0.731D+01 0.279D-01 :DIRM : MEMORY 8/8 RESCALE 4.89 RED 9.043 PRED 0.781 NEXT 0.021 COND 8.89E-01 :INFOA : Angle MSEC to MSR1 Full 0.15 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.957E-03 |PRATT|= 5.270E-03 ANGLE= 6.4 DEGREES :DIRQ : |MSR1|= 8.758E-04 |PRATT|= 3.297E-03 ANGLE= 39.3 DEGREES :DIR : |MSR1|= 2.144E-03 |PRATT|= 6.216E-03 ANGLE= 20.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.028 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3199656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320671 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418759 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77980452 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.830 -0.668 -5.792 0.000 partial forces :FOR003: 3.ATOM 23.042 -22.553 4.725 0.000 partial forces :FOR004: 4.ATOM 21.814 11.162 14.598 11.756 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.792 0.000 -0.668 partial forces :FCA003: 3.ATOM 4.725 0.000 -22.553 partial forces :FCA004: 4.ATOM 11.162 14.598 11.756 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.791629622 0.000000000 -0.667855479 partial forces :FGL003: 3.ATOM 4.725463763 0.000000000 -22.552710819 partial forces :FGL004: 4.ATOM 11.161749692 14.597520861 11.755683260 partial forces ------- LaVO3.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99733 *10**21 V / m**2 V20 TOT/SRF= -1.13897 -0.02557 V22 TOT/SRF= 0.46281 0.00617 V22M TOT/SRF= -1.25678 -0.04716 V21 TOT/SRF= -0.42962 -0.00652 V21M TOT/SRF= -0.54965 -0.00487 1.12039 -1.25678 -0.42962 1.99733 0.00000 0.00000 -1.25678 0.19477 -0.54965 0.00000 -0.23340 0.00000 -0.42962 -0.54965 -1.31517 0.00000 0.00000 -1.76393 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76629 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41545 *10**21 V / m**2 V20 TOT/SRF= 2.61630 0.00735 V22 TOT/SRF= -3.41744 -0.01249 V22M TOT/SRF= 9.29670 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92796 9.29670 0.00000 -11.41545 0.00000 0.00000 9.29670 1.90691 0.00000 0.00000 8.39440 0.00000 0.00000 0.00000 3.02104 0.00000 0.00000 3.02104 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47071 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96547 *10**21 V / m**2 V20 TOT/SRF= 3.43420 0.62774 V22 TOT/SRF= -0.70759 0.09526 V22M TOT/SRF= -0.30505 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69032 -0.30505 0.00000 -2.75328 0.00000 0.00000 -0.30505 -1.27515 0.00000 0.00000 -1.21219 0.00000 0.00000 0.00000 3.96547 0.00000 0.00000 3.96547 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38863 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81058 *10**21 V / m**2 V20 TOT/SRF= 1.06724 0.16536 V22 TOT/SRF= 1.30203 0.27922 V22M TOT/SRF= -0.52993 0.06379 V21 TOT/SRF= -2.82713 -0.53494 V21M TOT/SRF= -0.81820 0.01567 0.68586 -0.52993 -2.82713 3.81058 0.00000 0.00000 -0.52993 -1.91821 -0.81820 0.00000 -2.84702 0.00000 -2.82713 -0.81820 1.23235 0.00000 0.00000 -0.96356 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49427 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.485446801 -0.971025841 -5.398817965 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.850786381 -53.775898827 21.327592229 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.767445407 26.972710046 42.901555508 37.036220793 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457097E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457097E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187568E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187568E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233142E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233142E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192393E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192393E-03 :DEN : DENSITY INTEGRAL = -30184.32985954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89887 v5,v5c,v5x -1.82709 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22121 -0.29033 -0.93089 v5,v5c,v5x -1.22121 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87917 -0.96768 -0.91149 v5,v5c,v5x -1.87917 -0.96768 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 197 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 204 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228541 -4.0226586 -4.0224823 -4.0223006 -2.1128818 :EIG00006: -2.1119641 -2.1118666 -2.1106921 -2.1008365 -2.1005986 :EIG00011: -2.0997510 -2.0995093 -2.0969029 -2.0963473 -2.0953033 :EIG00016: -2.0950009 -1.6363862 -1.6317473 -1.6276673 -1.6243904 :EIG00021: -0.7223286 -0.6818229 -0.6774795 -0.6646618 -0.6567357 :EIG00026: -0.6532349 -0.6304267 -0.6301297 -0.6256508 -0.6223985 :EIG00031: -0.6103564 -0.6081063 -0.4456963 -0.4410311 -0.4370453 :EIG00036: -0.4338074 -0.4214501 -0.4150634 -0.4123134 -0.4094944 :EIG00041: -0.4072504 -0.3813782 -0.3613042 -0.3586769 0.2400140 :EIG00046: 0.2597996 0.2707401 0.2765107 0.3162999 0.3192601 :EIG00051: 0.3225784 0.3490318 0.3503280 0.3521325 0.3617439 :EIG00056: 0.3690238 0.3768613 0.3775922 0.3837137 0.3847358 :EIG00061: 0.3890001 0.3955426 0.4069066 0.4268194 0.4323768 :EIG00066: 0.4506078 0.4594139 0.4722055 0.4788150 0.4810465 :EIG00071: 0.4988753 0.5094756 0.5147831 0.5163002 0.5196438 :EIG00076: 0.5271537 0.5412521 0.5505214 0.5530065 0.5584457 :EIG00081: 0.7171105 0.7286848 0.7309173 0.7435360 0.8044292 :EIG00086: 0.8047849 0.8208477 0.8294738 0.8368482 0.8403752 :EIG00091: 0.8506006 0.8517269 0.8999630 0.9051350 0.9069563 :EIG00096: 0.9136911 0.9151466 0.9201626 0.9217918 0.9252336 :EIG00101: 0.9291663 0.9310115 0.9320496 0.9331019 0.9341482 :EIG00106: 0.9374012 0.9387322 0.9388325 0.9393954 0.9406266 :EIG00111: 0.9432600 0.9444430 0.9454817 0.9481920 0.9486432 :EIG00116: 0.9499677 0.9514076 0.9527403 0.9547350 0.9553717 :EIG00121: 0.9561324 0.9590874 0.9596719 0.9621559 0.9711026 :EIG00126: 0.9937682 1.0072308 1.0137460 1.0160119 1.0207318 :EIG00131: 1.0486546 1.0757645 1.0829974 1.0982422 1.0992425 :EIG00136: 1.1002767 1.1064309 1.1133885 1.1190948 1.1341361 :EIG00141: 1.1368197 1.1606473 1.1944306 1.1991725 1.2131467 :EIG00146: 1.2257104 1.2283709 1.2356144 1.2441066 1.3783346 :EIG00151: 1.4538440 1.4624992 1.5237446 1.5531764 1.5910476 :EIG00156: 1.6538992 1.6833413 1.6872916 1.6936245 1.7096590 :EIG00161: 1.7201138 1.7325468 1.7492366 1.7607429 1.7721004 :EIG00166: 1.7729924 1.7886876 1.8136561 1.8147287 1.8312749 :EIG00171: 1.8375864 1.8764929 1.8909665 1.9086210 1.9132123 :EIG00176: 1.9480172 1.9626981 1.9673356 1.9979953 2.0056816 :EIG00181: 2.0506828 2.0674136 2.0757662 2.1087245 2.1123439 :EIG00186: 2.1399599 2.1451776 2.1517864 2.1595856 2.2357815 :EIG00191: 2.2456688 2.2484979 2.2676461 2.2740205 2.2902312 :EIG00196: 2.3013240 2.3063200 2.3248745 2.3275370 2.4013314 :EIG00201: 2.4089767 2.4188613 2.4373568 2.4658343 2.4814182 :EIG00206: 2.4942579 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4096 0.0330 1.9981 1.9986 1.9984 0.5212 0.4247 0.5005 0.3745 0.5887 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3492 0.1517 0.3660 2.3591 0.6603 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11000 -1.21808 0.18828 -1.29828 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92208 9.28320 1.90364 3.01844 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6076 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40687 -0.22435 -0.75969 3.16656 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636619 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48086 -0.60786 -1.50383 1.02297 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.926071 :SUM : SUM OF EIGENVALUES = -85.007297305 :XSUM : SUM OF EIGENVALUES = -118.389401291 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0995240437 Phidc= 30.5060148811 Eimp-TrlogGimp= -2.87523718149 Tr(Sigma*G)/2-Phidc= -19.4064908375 = 16.8335189664 sum_i Sigma_oo(i)*n(i)/2= 17.4418160014 *n/2= 17.5264020509 :EORB -5.70540357296 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077004966 Ry :2S 001: 2S -43.154900770 Ry :2PP001: 2P* -36.189581891 Ry :2P 001: 2P -35.667924232 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.470282300 0.300746838 -0.361547758 0.000000000 :1S 002: 1S -2844.592415767 Ry :2S 002: 2S -451.578037638 Ry :2PP002: 2P* -425.792143302 Ry :2P 002: 2P -395.426867790 Ry :3S 002: 3S -95.583422891 Ry :3PP002: 3P* -84.717437955 Ry :3P 002: 3P -78.798959345 Ry :3DD002: 3D* -59.777138787 Ry :3D 002: 3D -58.510984312 Ry :4S 002: 4S -18.288241051 Ry :4PP002: 4P* -14.291307138 Ry :4P 002: 4P -13.033397613 Ry :4DD002: 4D* -6.484641390 Ry :4D 002: 4D -6.266470149 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.412676563 31.269615696 -16.621335553 0.000000000 :1S 003: 1S -36.456928581 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.158860198 -15.825164146 -28.339977242 -25.307343648 :1S 004: 1S -36.455202472 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215392 0.000000 9866.114028 9983.329420 :RTO002: 2 491.757849 0.000000 537553.463039 538045.220887 :RTO003: 3 14.967614 0.000000 304.062655 319.030269 :RTO004: 4 14.962354 0.000000 304.064464 319.026818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2425965 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5314759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419049 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92017 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3199656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418759 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000358 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000410 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000119 :DIS : CHARGE DISTANCE ( 0.0005432 for atom 1 spin 1) 0.0001287 :BIG check (qbig,qrms,qtot) 0.181D-03 0.173D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51017 DISTAN 1.070E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 4.870E-04 % Step History 1 2.1987E-02 9.3725E-01 1.6197E-02 1.0000E+00 2 2.2572E-02 1.0057E+00 1.6410E-02 8.9562E-01 3 2.2864E-02 3.2338E-01 3.3683E-01 1.0000E+00 4 2.8807E-02 2.0340E+00 9.5237E-01 1.0000E+00 5 2.3417E-02 2.0345E-01 1.6961E-01 9.0350E-01 6 2.5590E-02 4.9403E-01 5.9189E-01 1.0000E+00 7 3.3780E-02 9.0426E+00 7.8071E-01 1.0000E+00 8 2.7868E-02 9.0426E+00 2.0529E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 110 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.321095E-01 4.233757E-01 8.037055E-02 5.987618E+00 5.169735E+00 0.000000E+00 2 1.321095E-01 -4.233757E-01 5.015835E-02 1.473773E+00 2.336832E+00 0.000000E+00 3 -3.739987E-03 2.199755E-02 5.366939E-02 4.808704E-01 6.445099E-01 0.000000E+00 4 -3.739987E-03 -2.199755E-02 -7.631060E-01 5.658859E-02 1.045538E-01 0.000000E+00 5 2.026662E-05 0.000000E+00 9.423349E-01 1.076886E-03 1.044169E-03 0.000000E+00 6 4.008323E-07 0.000000E+00 -2.651203E-01 5.862766E-05 6.702948E-05 0.000000E+00 7 5.235092E-08 0.000000E+00 -4.427730E-01 1.363200E-05 1.674964E-05 0.000000E+00 8 -4.051358E-07 0.000000E+00 6.012254E-01 7.837003E-07 6.947153E-07 0.000000E+00 :INFO : / 0.128D+01 0.453D+02 :INFO : Ratio Explained 4.850E-07 Expected diagonalization 3.6233E+00 2.5000E-04 :INFO : Singular value 7.132E+00 Weight 1.000E+00 Projections 2.158E-03 -9.788E-04 :INFO : Singular value 1.928E+00 Weight 1.000E+00 Projections 1.534E-03 -9.057E-04 :INFO : Singular value 5.945E-01 Weight 1.000E+00 Projections 2.027E-03 1.221E-03 :INFO : Singular value 9.972E-02 Weight 1.000E+00 Projections -1.955E-03 4.559E-04 :INFO : Singular value 1.050E-03 Weight 9.464E-01 Projections 2.699E-03 -4.306E-03 :INFO : Singular value 6.681E-05 Weight 6.666E-02 Projections 2.104E-04 -5.626E-04 :INFO : Singular value 1.669E-05 Weight 4.436E-03 Projections 1.715E-04 1.111E-07 :INFO : Singular value 6.946E-07 Weight 7.719E-06 Projections 1.843E-04 2.183E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 4.41 1.621E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 4.45 1.841E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.308D-01 0.200D+00 0.345D+01 0.308D-01 :DIRM : MEMORY 8/8 RESCALE 4.92 RED 0.475 PRED 0.021 NEXT 0.043 COND 8.92E-01 :INFOA : Angle MSEC to MSR1 Full 12.44 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.483E-05 |PRATT|= 2.373E-03 ANGLE= 11.1 DEGREES :DIRQ : |MSR1|= 4.356E-05 |PRATT|= 1.783E-03 ANGLE= 57.6 DEGREES :DIR : |MSR1|= 1.044E-04 |PRATT|= 2.968E-03 ANGLE= 32.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.031 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3200601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320559 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228245 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418733 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77894915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.799 -0.670 -5.760 0.000 partial forces :FOR003: 3.ATOM 22.993 -22.506 4.706 0.000 partial forces :FOR004: 4.ATOM 21.769 11.148 14.562 11.729 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.760 0.000 -0.670 partial forces :FCA003: 3.ATOM 4.706 0.000 -22.506 partial forces :FCA004: 4.ATOM 11.148 14.562 11.729 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.760365723 0.000000000 -0.670279003 partial forces :FGL003: 3.ATOM 4.706256676 0.000000000 -22.506283131 partial forces :FGL004: 4.ATOM 11.147545900 14.561578266 11.728877145 partial forces ------- LaVO3.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99737 *10**21 V / m**2 V20 TOT/SRF= -1.13898 -0.02556 V22 TOT/SRF= 0.46282 0.00617 V22M TOT/SRF= -1.25681 -0.04716 V21 TOT/SRF= -0.42963 -0.00652 V21M TOT/SRF= -0.54965 -0.00487 1.12041 -1.25681 -0.42963 1.99737 0.00000 0.00000 -1.25681 0.19478 -0.54965 0.00000 -0.23342 0.00000 -0.42963 -0.54965 -1.31519 0.00000 0.00000 -1.76395 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76627 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41545 *10**21 V / m**2 V20 TOT/SRF= 2.61629 0.00735 V22 TOT/SRF= -3.41744 -0.01249 V22M TOT/SRF= 9.29671 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92795 9.29671 0.00000 -11.41545 0.00000 0.00000 9.29671 1.90692 0.00000 0.00000 8.39442 0.00000 0.00000 0.00000 3.02103 0.00000 0.00000 3.02103 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47071 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96556 *10**21 V / m**2 V20 TOT/SRF= 3.43427 0.62774 V22 TOT/SRF= -0.70762 0.09526 V22M TOT/SRF= -0.30508 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69040 -0.30508 0.00000 -2.75336 0.00000 0.00000 -0.30508 -1.27516 0.00000 0.00000 -1.21219 0.00000 0.00000 0.00000 3.96556 0.00000 0.00000 3.96556 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38864 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81068 *10**21 V / m**2 V20 TOT/SRF= 1.06726 0.16535 V22 TOT/SRF= 1.30207 0.27923 V22M TOT/SRF= -0.52995 0.06379 V21 TOT/SRF= -2.82722 -0.53494 V21M TOT/SRF= -0.81821 0.01567 0.68589 -0.52995 -2.82722 3.81068 0.00000 0.00000 -0.52995 -1.91825 -0.81821 0.00000 -2.84709 0.00000 -2.82722 -0.81821 1.23236 0.00000 0.00000 -0.96359 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49427 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.474615421 -0.971586201 -5.387711412 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.845306288 -53.770795020 21.325596413 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.762325850 26.971520765 42.897545818 37.033055188 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457095E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457095E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187596E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187596E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233187E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233187E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192433E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192433E-03 :DEN : DENSITY INTEGRAL = -30184.32911296 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 196 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228594 -4.0226639 -4.0224876 -4.0223059 -2.1128864 :EIG00006: -2.1119688 -2.1118713 -2.1106967 -2.1008414 -2.1006035 :EIG00011: -2.0997559 -2.0995142 -2.0969079 -2.0963523 -2.0953083 :EIG00016: -2.0950059 -1.6363860 -1.6317471 -1.6276671 -1.6243902 :EIG00021: -0.7223270 -0.6818215 -0.6774781 -0.6646604 -0.6567345 :EIG00026: -0.6532336 -0.6304251 -0.6301281 -0.6256496 -0.6223968 :EIG00031: -0.6103551 -0.6081045 -0.4456954 -0.4410303 -0.4370446 :EIG00036: -0.4338067 -0.4214494 -0.4150627 -0.4123127 -0.4094938 :EIG00041: -0.4072497 -0.3813773 -0.3613034 -0.3586761 0.2400151 :EIG00046: 0.2598006 0.2707415 0.2765112 0.3162998 0.3192604 :EIG00051: 0.3225786 0.3490332 0.3503295 0.3521342 0.3617451 :EIG00056: 0.3690248 0.3768622 0.3775933 0.3837148 0.3847371 :EIG00061: 0.3890013 0.3955439 0.4069081 0.4268202 0.4323776 :EIG00066: 0.4506090 0.4594154 0.4722070 0.4788163 0.4810482 :EIG00071: 0.4988767 0.5094771 0.5147845 0.5163018 0.5196454 :EIG00076: 0.5271554 0.5412537 0.5505229 0.5530080 0.5584472 :EIG00081: 0.7171081 0.7286820 0.7309146 0.7435330 0.8044264 :EIG00086: 0.8047821 0.8208450 0.8294708 0.8368449 0.8403720 :EIG00091: 0.8505979 0.8517241 0.8999604 0.9051316 0.9069535 :EIG00096: 0.9136911 0.9151459 0.9201620 0.9217910 0.9252331 :EIG00101: 0.9291653 0.9310103 0.9320481 0.9331012 0.9341474 :EIG00106: 0.9374004 0.9387314 0.9388316 0.9393945 0.9406259 :EIG00111: 0.9432587 0.9444420 0.9454808 0.9481912 0.9486424 :EIG00116: 0.9499670 0.9514069 0.9527394 0.9547343 0.9553708 :EIG00121: 0.9561316 0.9590866 0.9596712 0.9621552 0.9711026 :EIG00126: 0.9937685 1.0072281 1.0137470 1.0160127 1.0207328 :EIG00131: 1.0486559 1.0757633 1.0829982 1.0982415 1.0992421 :EIG00136: 1.1002765 1.1064313 1.1133888 1.1190958 1.1341350 :EIG00141: 1.1368195 1.1606477 1.1944318 1.1991737 1.2131479 :EIG00146: 1.2257117 1.2283720 1.2356155 1.2441077 1.3783360 :EIG00151: 1.4538454 1.4625007 1.5237460 1.5531778 1.5910490 :EIG00156: 1.6538996 1.6833424 1.6872931 1.6936260 1.7096599 :EIG00161: 1.7201146 1.7325482 1.7492380 1.7607440 1.7721013 :EIG00166: 1.7729934 1.7886885 1.8136574 1.8147300 1.8312758 :EIG00171: 1.8375873 1.8764940 1.8909675 1.9086219 1.9132131 :EIG00176: 1.9480185 1.9626991 1.9673369 1.9979969 2.0056831 :EIG00181: 2.0506837 2.0674145 2.0757674 2.1087252 2.1123443 :EIG00186: 2.1399612 2.1451780 2.1517871 2.1595865 2.2357828 :EIG00191: 2.2456699 2.2484991 2.2676472 2.2740218 2.2902324 :EIG00196: 2.3013254 2.3063213 2.3248760 2.3275384 2.4013326 :EIG00201: 2.4089779 2.4188625 2.4373579 2.4658358 2.4814197 :EIG00206: 2.4942591 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4096 0.0330 1.9981 1.9986 1.9984 0.5213 0.4247 0.5005 0.3745 0.5887 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3492 0.1517 0.3660 2.3591 0.6603 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11000 -1.21809 0.18829 -1.29829 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92207 9.28320 1.90366 3.01841 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641932 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6853 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6076 0.0026 0.5936 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40691 -0.22435 -0.75976 3.16667 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636609 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48089 -0.60785 -1.50388 1.02299 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.926129 :SUM : SUM OF EIGENVALUES = -85.007290665 :XSUM : SUM OF EIGENVALUES = -118.389379388 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0995240437 Phidc= 30.5060148811 Eimp-TrlogGimp= -2.87523718149 Tr(Sigma*G)/2-Phidc= -19.4064908375 = 16.8335189664 sum_i Sigma_oo(i)*n(i)/2= 17.4418160014 *n/2= 17.5264020509 :EORB -5.70540357296 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077009892 Ry :2S 001: 2S -43.154907721 Ry :2PP001: 2P* -36.189588649 Ry :2P 001: 2P -35.667931003 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.476328151 0.301232772 -0.368981469 0.000000000 :1S 002: 1S -2844.592419082 Ry :2S 002: 2S -451.578040961 Ry :2PP002: 2P* -425.792146637 Ry :2P 002: 2P -395.426871122 Ry :3S 002: 3S -95.583425957 Ry :3PP002: 3P* -84.717441036 Ry :3P 002: 3P -78.798962404 Ry :3DD002: 3D* -59.777141899 Ry :3D 002: 3D -58.510987417 Ry :4S 002: 4S -18.288243110 Ry :4PP002: 4P* -14.291309133 Ry :4P 002: 4P -13.033399527 Ry :4DD002: 4D* -6.484643130 Ry :4D 002: 4D -6.266471861 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.413042981 31.270335177 -16.620762651 0.000000000 :1S 003: 1S -36.456928452 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.159512961 -15.825899648 -28.340452230 -25.307413437 :1S 004: 1S -36.455200705 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215245 0.000000 9866.114003 9983.329248 :RTO002: 2 491.757771 0.000000 537553.463215 538045.220986 :RTO003: 3 14.967933 0.000000 304.062655 319.030589 :RTO004: 4 14.962285 0.000000 304.064463 319.026748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2425847 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315017 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419317 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92027 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3200601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320559 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228245 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418733 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005121 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000766 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000175 :DIS : CHARGE DISTANCE ( 0.0005121 for atom 1 spin 1) 0.0001314 :BIG check (qbig,qrms,qtot) 0.171D-03 0.164D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51019 DISTAN 9.871E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 4.723E-04 % Step History 1 2.2572E-02 1.0057E+00 1.6410E-02 8.9562E-01 2 2.2864E-02 3.2338E-01 3.3683E-01 1.0000E+00 3 2.8807E-02 2.0340E+00 9.5237E-01 1.0000E+00 4 2.3417E-02 2.0345E-01 1.6961E-01 9.0350E-01 5 2.5590E-02 4.9403E-01 5.9189E-01 1.0000E+00 6 3.3780E-02 9.0426E+00 7.8071E-01 1.0000E+00 7 2.7868E-02 4.7517E-01 2.0529E-02 1.0000E+00 8 3.0767E-02 4.7517E-01 4.3474E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 111 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.696651E-01 4.923081E-01 4.375029E-02 5.756474E+00 5.207896E+00 0.000000E+00 2 2.696651E-01 -4.923081E-01 4.735242E-02 1.484910E+00 2.420828E+00 0.000000E+00 3 1.494848E-02 2.534244E-02 -7.488218E-01 5.976990E-01 7.277651E-01 0.000000E+00 4 1.494848E-02 -2.534244E-02 9.486835E-01 1.256619E-01 1.598772E-01 0.000000E+00 5 -1.998399E-04 0.000000E+00 -2.669559E-01 3.440404E-02 5.185408E-02 0.000000E+00 6 5.567848E-05 0.000000E+00 -4.814792E-01 8.131429E-04 8.182891E-04 0.000000E+00 7 6.902820E-07 0.000000E+00 5.961138E-01 1.514573E-06 1.572713E-06 0.000000E+00 8 -2.515052E-07 0.000000E+00 4.304403E-01 3.612041E-05 4.358804E-05 0.000000E+00 :INFO : / 0.120D+01 0.213D+02 :INFO : Ratio Explained 6.229E-07 Expected diagonalization 3.1937E+00 2.5000E-04 :INFO : Singular value 7.335E+00 Weight 1.000E+00 Projections 2.622E-03 -9.333E-04 :INFO : Singular value 1.963E+00 Weight 1.000E+00 Projections 3.285E-03 9.023E-04 :INFO : Singular value 6.710E-01 Weight 1.000E+00 Projections -2.031E-03 9.035E-04 :INFO : Singular value 1.554E-01 Weight 1.000E+00 Projections 3.071E-03 3.970E-04 :INFO : Singular value 5.073E-02 Weight 1.000E+00 Projections -1.822E-04 -1.169E-03 :INFO : Singular value 8.221E-04 Weight 9.154E-01 Projections 3.383E-04 -5.235E-03 :INFO : Singular value 4.336E-05 Weight 2.920E-02 Projections -1.434E-04 -2.039E-04 :INFO : Singular value 1.572E-06 Weight 3.953E-05 Projections 2.922E-04 -4.379E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 5.90 2.068E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 78.83 3.133E+03 :INFOA : Angle MSEC to MSR1 Cauchy 0.28 :INFO : Bounds 0.333D-01 0.200D+00 0.342D+01 0.333D-01 :DIRM : MEMORY 8/8 RESCALE 4.97 RED 0.940 PRED 0.043 NEXT 0.044 COND 9.17E-01 :INFOA : Angle MSEC to MSR1 Full 18.47 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.643E-05 |PRATT|= 2.213E-03 ANGLE= 10.4 DEGREES :DIRQ : |MSR1|= 4.104E-05 |PRATT|= 1.729E-03 ANGLE= 56.2 DEGREES :DIR : |MSR1|= 1.048E-04 |PRATT|= 2.808E-03 ANGLE= 32.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.033 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3201436 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320465 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228241 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418687 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77891155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.796 -0.670 -5.757 0.000 partial forces :FOR003: 3.ATOM 22.987 -22.500 4.705 0.000 partial forces :FOR004: 4.ATOM 21.763 11.146 14.557 11.726 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.757 0.000 -0.670 partial forces :FCA003: 3.ATOM 4.705 0.000 -22.500 partial forces :FCA004: 4.ATOM 11.146 14.557 11.726 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756692881 0.000000000 -0.670353429 partial forces :FGL003: 3.ATOM 4.704833762 0.000000000 -22.500459843 partial forces :FGL004: 4.ATOM 11.145621117 14.557093588 11.725641751 partial forces ------- LaVO3.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99734 *10**21 V / m**2 V20 TOT/SRF= -1.13896 -0.02556 V22 TOT/SRF= 0.46282 0.00617 V22M TOT/SRF= -1.25679 -0.04716 V21 TOT/SRF= -0.42962 -0.00652 V21M TOT/SRF= -0.54964 -0.00487 1.12040 -1.25679 -0.42962 1.99734 0.00000 0.00000 -1.25679 0.19477 -0.54964 0.00000 -0.23342 0.00000 -0.42962 -0.54964 -1.31516 0.00000 0.00000 -1.76392 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76627 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41544 *10**21 V / m**2 V20 TOT/SRF= 2.61629 0.00735 V22 TOT/SRF= -3.41744 -0.01249 V22M TOT/SRF= 9.29670 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92795 9.29670 0.00000 -11.41544 0.00000 0.00000 9.29670 1.90693 0.00000 0.00000 8.39441 0.00000 0.00000 0.00000 3.02103 0.00000 0.00000 3.02103 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47071 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96567 *10**21 V / m**2 V20 TOT/SRF= 3.43437 0.62775 V22 TOT/SRF= -0.70762 0.09526 V22M TOT/SRF= -0.30508 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69046 -0.30508 0.00000 -2.75342 0.00000 0.00000 -0.30508 -1.27521 0.00000 0.00000 -1.21225 0.00000 0.00000 0.00000 3.96567 0.00000 0.00000 3.96567 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38863 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81080 *10**21 V / m**2 V20 TOT/SRF= 1.06728 0.16535 V22 TOT/SRF= 1.30211 0.27923 V22M TOT/SRF= -0.52995 0.06379 V21 TOT/SRF= -2.82731 -0.53494 V21M TOT/SRF= -0.81820 0.01567 0.68592 -0.52995 -2.82731 3.81080 0.00000 0.00000 -0.52995 -1.91831 -0.81820 0.00000 -2.84715 0.00000 -2.82731 -0.81820 1.23239 0.00000 0.00000 -0.96365 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49425 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.470464483 -0.969359181 -5.383894913 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.842939525 -53.768977971 21.323758133 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.760690491 26.971462057 42.896316852 37.031749971 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457094E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457094E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187618E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187618E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233219E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233219E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192461E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192461E-03 :DEN : DENSITY INTEGRAL = -30184.32944277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228639 -4.0226685 -4.0224921 -4.0223105 -2.1128904 :EIG00006: -2.1119727 -2.1118752 -2.1107007 -2.1008457 -2.1006078 :EIG00011: -2.0997602 -2.0995185 -2.0969123 -2.0963568 -2.0953128 :EIG00016: -2.0950104 -1.6363828 -1.6317438 -1.6276638 -1.6243869 :EIG00021: -0.7223260 -0.6818212 -0.6774778 -0.6646597 -0.6567344 :EIG00026: -0.6532334 -0.6304245 -0.6301276 -0.6256498 -0.6223964 :EIG00031: -0.6103555 -0.6081041 -0.4456926 -0.4410275 -0.4370417 :EIG00036: -0.4338037 -0.4214462 -0.4150600 -0.4123098 -0.4094911 :EIG00041: -0.4072471 -0.3813748 -0.3613010 -0.3586737 0.2400149 :EIG00046: 0.2598006 0.2707422 0.2765102 0.3162985 0.3192596 :EIG00051: 0.3225778 0.3490337 0.3503301 0.3521349 0.3617456 :EIG00056: 0.3690250 0.3768623 0.3775933 0.3837148 0.3847372 :EIG00061: 0.3890019 0.3955442 0.4069087 0.4268197 0.4323767 :EIG00066: 0.4506091 0.4594157 0.4722074 0.4788163 0.4810486 :EIG00071: 0.4988770 0.5094775 0.5147847 0.5163022 0.5196457 :EIG00076: 0.5271561 0.5412542 0.5505231 0.5530080 0.5584472 :EIG00081: 0.7171060 0.7286795 0.7309122 0.7435303 0.8044239 :EIG00086: 0.8047796 0.8208425 0.8294681 0.8368420 0.8403690 :EIG00091: 0.8505959 0.8517217 0.8999587 0.9051285 0.9069516 :EIG00096: 0.9136931 0.9151473 0.9201652 0.9217939 0.9252362 :EIG00101: 0.9291673 0.9310122 0.9320494 0.9331043 0.9341507 :EIG00106: 0.9374036 0.9387342 0.9388344 0.9393975 0.9406291 :EIG00111: 0.9432607 0.9444450 0.9454838 0.9481943 0.9486454 :EIG00116: 0.9499702 0.9514099 0.9527426 0.9547374 0.9553740 :EIG00121: 0.9561348 0.9590895 0.9596744 0.9621583 0.9711055 :EIG00126: 0.9937709 1.0072257 1.0137490 1.0160152 1.0207348 :EIG00131: 1.0486584 1.0757629 1.0829995 1.0982414 1.0992423 :EIG00136: 1.1002768 1.1064325 1.1133900 1.1190975 1.1341343 :EIG00141: 1.1368202 1.1606491 1.1944345 1.1991765 1.2131502 :EIG00146: 1.2257140 1.2283742 1.2356177 1.2441103 1.3783374 :EIG00151: 1.4538469 1.4625025 1.5237476 1.5531792 1.5910506 :EIG00156: 1.6538998 1.6833435 1.6872948 1.6936275 1.7096606 :EIG00161: 1.7201153 1.7325500 1.7492397 1.7607446 1.7721014 :EIG00166: 1.7729943 1.7886893 1.8136588 1.8147313 1.8312769 :EIG00171: 1.8375884 1.8764951 1.8909685 1.9086229 1.9132139 :EIG00176: 1.9480201 1.9627002 1.9673381 1.9979985 2.0056846 :EIG00181: 2.0506848 2.0674154 2.0757690 2.1087261 2.1123450 :EIG00186: 2.1399633 2.1451788 2.1517881 2.1595878 2.2357846 :EIG00191: 2.2456717 2.2485006 2.2676485 2.2740234 2.2902341 :EIG00196: 2.3013268 2.3063228 2.3248775 2.3275402 2.4013339 :EIG00201: 2.4089791 2.4188638 2.4373590 2.4658376 2.4814209 :EIG00206: 2.4942605 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532103 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4102 0.0330 1.9981 1.9986 1.9984 0.5213 0.4247 0.5011 0.3745 0.5885 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3478 0.1517 0.3664 2.3597 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10109 -1.20525 0.18605 -1.28714 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92167 9.28296 1.90353 3.01814 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641901 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40670 -0.22418 -0.75998 3.16667 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636600 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48090 -0.60771 -1.50388 1.02298 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.928906 :SUM : SUM OF EIGENVALUES = -85.005025152 :XSUM : SUM OF EIGENVALUES = -118.389571495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.100901781 Phidc= 30.5073773342 Eimp-TrlogGimp= -2.87372227205 Tr(Sigma*G)/2-Phidc= -19.4064755532 = 16.8339959496 sum_i Sigma_oo(i)*n(i)/2= 17.4428030796 *n/2= 17.5276814497 :EORB -5.70539907948 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077012872 Ry :2S 001: 2S -43.154912674 Ry :2PP001: 2P* -36.189593397 Ry :2P 001: 2P -35.667935766 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.476671691 0.299376640 -0.370930625 0.000000000 :1S 002: 1S -2844.592415613 Ry :2S 002: 2S -451.578037754 Ry :2PP002: 2P* -425.792143403 Ry :2P 002: 2P -395.426867900 Ry :3S 002: 3S -95.583422861 Ry :3PP002: 3P* -84.717437935 Ry :3P 002: 3P -78.798959305 Ry :3DD002: 3D* -59.777138798 Ry :3D 002: 3D -58.510984317 Ry :4S 002: 4S -18.288239810 Ry :4PP002: 4P* -14.291305818 Ry :4P 002: 4P -13.033396190 Ry :4DD002: 4D* -6.484639769 Ry :4D 002: 4D -6.266468495 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.413900222 31.271670236 -16.620077305 0.000000000 :1S 003: 1S -36.456932281 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.160858236 -15.826777592 -28.341523783 -25.307852367 :1S 004: 1S -36.455201514 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215484 0.000000 9866.113976 9983.329460 :RTO002: 2 491.752180 0.000000 537553.463209 538045.215388 :RTO003: 3 14.967633 0.000000 304.062659 319.030291 :RTO004: 4 14.962279 0.000000 304.064464 319.026743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2429149 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228586 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419014 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92317 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3201436 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320465 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228241 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418687 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000328 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000462 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000194 :DIS : CHARGE DISTANCE ( 0.0000724 for atom 1 spin 1) 0.0000380 :BIG check (qbig,qrms,qtot) 0.241D-04 0.303D-04 0.380D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51021 DISTAN 4.381E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 9.241E-04 % Step History 1 2.2864E-02 3.2338E-01 3.3683E-01 1.0000E+00 2 2.8807E-02 2.0340E+00 9.5237E-01 1.0000E+00 3 2.3417E-02 2.0345E-01 1.6961E-01 9.0350E-01 4 2.5590E-02 4.9403E-01 5.9189E-01 1.0000E+00 5 3.3780E-02 9.0426E+00 7.8071E-01 1.0000E+00 6 2.7868E-02 4.7517E-01 2.0529E-02 1.0000E+00 7 3.0767E-02 9.3966E-01 4.3474E-02 1.0000E+00 8 3.3333E-02 9.3966E-01 4.3870E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 112 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.108638E+00 0.000000E+00 5.087913E-02 5.530728E+00 7.865992E+00 0.000000E+00 2 1.397366E-01 0.000000E+00 9.082111E-01 1.848744E+00 1.380974E+00 0.000000E+00 3 -4.027260E-02 0.000000E+00 6.744327E-01 6.030884E-01 9.272125E-01 0.000000E+00 4 -1.175986E-03 0.000000E+00 2.092678E-01 1.489177E-02 2.986296E-02 0.000000E+00 5 1.989890E-05 0.000000E+00 -2.820643E-02 2.097222E-03 2.431090E-03 0.000000E+00 6 -9.332945E-06 0.000000E+00 3.254041E-01 1.353001E-05 1.544438E-05 0.000000E+00 7 -1.279690E-07 0.000000E+00 4.487831E-02 2.449394E-04 2.495872E-04 0.000000E+00 8 -2.450874E-06 0.000000E+00 2.206724E-02 1.918449E-04 1.969107E-04 0.000000E+00 :INFO : / 0.109D+01 0.262D+01 :INFO : Ratio Explained 1.261E-06 Expected diagonalization 2.6211E-05 2.5000E-04 :INFO : Singular value 9.283E+00 Weight 1.000E+00 Projections 3.452E-03 8.450E-04 :INFO : Singular value 1.429E+00 Weight 1.000E+00 Projections -1.418E-03 -1.625E-03 :INFO : Singular value 7.884E-01 Weight 1.000E+00 Projections 3.269E-03 -1.802E-03 :INFO : Singular value 2.890E-02 Weight 9.999E-01 Projections 1.737E-03 2.541E-03 :INFO : Singular value 2.438E-03 Weight 9.896E-01 Projections -2.175E-04 9.719E-04 :INFO : Singular value 2.499E-04 Weight 4.999E-01 Projections -2.297E-04 -4.228E-03 :INFO : Singular value 1.952E-04 Weight 3.788E-01 Projections 2.129E-03 -7.836E-04 :INFO : Singular value 1.543E-05 Weight 3.795E-03 Projections -4.795E-04 3.847E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 26.70 1.573E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 51.64 5.007E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.91 :INFO : Bounds 0.324D-01 0.200D+00 0.369D+01 0.324D-01 :DIRM : MEMORY 8/8 RESCALE 5.87 RED 1.141 PRED 0.044 NEXT 0.041 COND 1.16E+00 :INFOA : Angle MSEC to MSR1 Full 130.11 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.225E-05 |PRATT|= 1.160E-03 ANGLE= 84.2 DEGREES :DIRQ : |MSR1|= 2.268E-05 |PRATT|= 3.382E-03 ANGLE= 18.1 DEGREES :DIR : |MSR1|= 3.177E-05 |PRATT|= 3.576E-03 ANGLE= 48.4 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.032 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3201549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418690 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77659771 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.794 -0.670 -5.755 0.000 partial forces :FOR003: 3.ATOM 22.984 -22.497 4.704 0.000 partial forces :FOR004: 4.ATOM 21.760 11.145 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.755 0.000 -0.670 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.497 partial forces :FCA004: 4.ATOM 11.145 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.754825538 0.000000000 -0.669982541 partial forces :FGL003: 3.ATOM 4.703680828 0.000000000 -22.497307735 partial forces :FGL004: 4.ATOM 11.144684465 14.554793069 11.723897604 partial forces ------- LaVO3.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99719 *10**21 V / m**2 V20 TOT/SRF= -1.13889 -0.02556 V22 TOT/SRF= 0.46279 0.00617 V22M TOT/SRF= -1.25669 -0.04715 V21 TOT/SRF= -0.42959 -0.00652 V21M TOT/SRF= -0.54961 -0.00487 1.12033 -1.25669 -0.42959 1.99719 0.00000 0.00000 -1.25669 0.19474 -0.54961 0.00000 -0.23339 0.00000 -0.42959 -0.54961 -1.31507 0.00000 0.00000 -1.76380 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76628 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41545 *10**21 V / m**2 V20 TOT/SRF= 2.61629 0.00735 V22 TOT/SRF= -3.41744 -0.01249 V22M TOT/SRF= 9.29670 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92796 9.29670 0.00000 -11.41545 0.00000 0.00000 9.29670 1.90692 0.00000 0.00000 8.39441 0.00000 0.00000 0.00000 3.02104 0.00000 0.00000 3.02104 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47071 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96570 *10**21 V / m**2 V20 TOT/SRF= 3.43439 0.62774 V22 TOT/SRF= -0.70762 0.09526 V22M TOT/SRF= -0.30508 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69047 -0.30508 0.00000 -2.75343 0.00000 0.00000 -0.30508 -1.27523 0.00000 0.00000 -1.21226 0.00000 0.00000 0.00000 3.96570 0.00000 0.00000 3.96570 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38862 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81083 *10**21 V / m**2 V20 TOT/SRF= 1.06728 0.16535 V22 TOT/SRF= 1.30213 0.27923 V22M TOT/SRF= -0.52995 0.06379 V21 TOT/SRF= -2.82733 -0.53494 V21M TOT/SRF= -0.81819 0.01567 0.68593 -0.52995 -2.82733 3.81083 0.00000 0.00000 -0.52995 -1.91832 -0.81819 0.00000 -2.84716 0.00000 -2.82733 -0.81819 1.23239 0.00000 0.00000 -0.96367 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49424 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.461895026 -0.969763296 -5.375114550 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.841059934 -53.767349011 21.322767050 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.758771123 26.970928230 42.894794198 37.030649657 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457092E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457092E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187628E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187628E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233221E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233221E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192460E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192460E-03 :DEN : DENSITY INTEGRAL = -30184.32912386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 190 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 187 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228644 -4.0226689 -4.0224926 -4.0223110 -2.1128901 :EIG00006: -2.1119725 -2.1118750 -2.1107005 -2.1008463 -2.1006083 :EIG00011: -2.0997608 -2.0995191 -2.0969132 -2.0963576 -2.0953137 :EIG00016: -2.0950113 -1.6363833 -1.6317444 -1.6276644 -1.6243875 :EIG00021: -0.7223255 -0.6818206 -0.6774772 -0.6646592 -0.6567337 :EIG00026: -0.6532328 -0.6304239 -0.6301270 -0.6256491 -0.6223958 :EIG00031: -0.6103547 -0.6081035 -0.4456929 -0.4410277 -0.4370420 :EIG00036: -0.4338040 -0.4214466 -0.4150603 -0.4123101 -0.4094914 :EIG00041: -0.4072473 -0.3813749 -0.3613011 -0.3586738 0.2400155 :EIG00046: 0.2598011 0.2707427 0.2765109 0.3162990 0.3192600 :EIG00051: 0.3225783 0.3490342 0.3503306 0.3521355 0.3617461 :EIG00056: 0.3690255 0.3768629 0.3775939 0.3837154 0.3847379 :EIG00061: 0.3890024 0.3955448 0.4069093 0.4268204 0.4323774 :EIG00066: 0.4506098 0.4594164 0.4722081 0.4788170 0.4810493 :EIG00071: 0.4988777 0.5094782 0.5147853 0.5163028 0.5196464 :EIG00076: 0.5271567 0.5412548 0.5505238 0.5530088 0.5584479 :EIG00081: 0.7171062 0.7286792 0.7309120 0.7435300 0.8044236 :EIG00086: 0.8047795 0.8208427 0.8294678 0.8368417 0.8403687 :EIG00091: 0.8505959 0.8517215 0.8999584 0.9051282 0.9069513 :EIG00096: 0.9136927 0.9151468 0.9201643 0.9217930 0.9252354 :EIG00101: 0.9291666 0.9310115 0.9320487 0.9331034 0.9341497 :EIG00106: 0.9374026 0.9387333 0.9388335 0.9393966 0.9406281 :EIG00111: 0.9432599 0.9444440 0.9454829 0.9481933 0.9486445 :EIG00116: 0.9499693 0.9514090 0.9527417 0.9547365 0.9553730 :EIG00121: 0.9561338 0.9590886 0.9596735 0.9621574 0.9711050 :EIG00126: 0.9937705 1.0072256 1.0137490 1.0160150 1.0207348 :EIG00131: 1.0486584 1.0757628 1.0829997 1.0982414 1.0992423 :EIG00136: 1.1002768 1.1064326 1.1133900 1.1190976 1.1341343 :EIG00141: 1.1368201 1.1606490 1.1944344 1.1991764 1.2131502 :EIG00146: 1.2257141 1.2283742 1.2356177 1.2441103 1.3783377 :EIG00151: 1.4538472 1.4625028 1.5237478 1.5531796 1.5910509 :EIG00156: 1.6539001 1.6833438 1.6872951 1.6936279 1.7096610 :EIG00161: 1.7201157 1.7325503 1.7492399 1.7607449 1.7721018 :EIG00166: 1.7729946 1.7886896 1.8136591 1.8147316 1.8312772 :EIG00171: 1.8375886 1.8764954 1.8909688 1.9086231 1.9132142 :EIG00176: 1.9480203 1.9627005 1.9673384 1.9979988 2.0056849 :EIG00181: 2.0506849 2.0674157 2.0757692 2.1087263 2.1123451 :EIG00186: 2.1399634 2.1451790 2.1517883 2.1595879 2.2357847 :EIG00191: 2.2456719 2.2485008 2.2676487 2.2740236 2.2902343 :EIG00196: 2.3013271 2.3063230 2.3248778 2.3275404 2.4013342 :EIG00201: 2.4089794 2.4188641 2.4373593 2.4658378 2.4814212 :EIG00206: 2.4942607 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4102 0.0330 1.9981 1.9986 1.9984 0.5213 0.4247 0.5011 0.3745 0.5885 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3478 0.1517 0.3664 2.3597 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10113 -1.20530 0.18605 -1.28718 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724401 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92167 9.28296 1.90352 3.01814 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641896 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40670 -0.22418 -0.75998 3.16667 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636628 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48090 -0.60771 -1.50388 1.02298 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.928909 :SUM : SUM OF EIGENVALUES = -85.004989583 :XSUM : SUM OF EIGENVALUES = -118.389496207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.100901781 Phidc= 30.5073773342 Eimp-TrlogGimp= -2.87372227205 Tr(Sigma*G)/2-Phidc= -19.4064755532 = 16.8339959496 sum_i Sigma_oo(i)*n(i)/2= 17.4428030796 *n/2= 17.5276814497 :EORB -5.70539907948 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077013677 Ry :2S 001: 2S -43.154913556 Ry :2PP001: 2P* -36.189594278 Ry :2P 001: 2P -35.667936647 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.482378161 0.299544440 -0.378102921 0.000000000 :1S 002: 1S -2844.592418101 Ry :2S 002: 2S -451.578040122 Ry :2PP002: 2P* -425.792145801 Ry :2P 002: 2P -395.426870288 Ry :3S 002: 3S -95.583424941 Ry :3PP002: 3P* -84.717440031 Ry :3P 002: 3P -78.798961383 Ry :3DD002: 3D* -59.777140919 Ry :3D 002: 3D -58.510986432 Ry :4S 002: 4S -18.288241343 Ry :4PP002: 4P* -14.291307323 Ry :4P 002: 4P -13.033397658 Ry :4DD002: 4D* -6.484641161 Ry :4D 002: 4D -6.266469875 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.413721330 31.271654076 -16.619726526 0.000000000 :1S 003: 1S -36.456930827 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.160754039 -15.826856663 -28.341461931 -25.307702718 :1S 004: 1S -36.455200258 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215475 0.000000 9866.113976 9983.329451 :RTO002: 2 491.753229 0.000000 537553.463320 538045.216549 :RTO003: 3 14.967594 0.000000 304.062658 319.030252 :RTO004: 4 14.962606 0.000000 304.064464 319.027070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2429204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321058 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418959 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366277 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92343 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3201549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418690 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000761 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000393 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000223 :DIS : CHARGE DISTANCE ( 0.0000761 for atom 1 spin 1) 0.0000405 :BIG check (qbig,qrms,qtot) 0.254D-04 0.318D-04 0.405D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51021 DISTAN 4.698E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 9.176E-04 % Step History 1 2.8807E-02 2.0340E+00 9.5237E-01 1.0000E+00 2 2.3417E-02 2.0345E-01 1.6961E-01 9.0350E-01 3 2.5590E-02 4.9403E-01 5.9189E-01 1.0000E+00 4 3.3780E-02 9.0426E+00 7.8071E-01 1.0000E+00 5 2.7868E-02 4.7517E-01 2.0529E-02 1.0000E+00 6 3.0767E-02 9.3966E-01 4.3474E-02 1.0000E+00 7 3.3333E-02 1.1408E+00 4.3870E-02 1.0000E+00 8 3.2353E-02 1.1408E+00 4.0642E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 113 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.446528E+00 0.000000E+00 1.099692E+00 5.495354E+00 8.192453E+00 0.000000E+00 2 7.565965E-02 7.279061E-02 7.110578E-01 1.683723E+00 1.284652E+00 0.000000E+00 3 7.565965E-02 -7.279061E-02 2.722329E-01 6.476635E-01 9.391877E-01 0.000000E+00 4 3.784815E-03 0.000000E+00 3.638788E-02 1.644557E-01 1.711108E-01 0.000000E+00 5 1.897955E-04 0.000000E+00 3.331113E-01 7.556708E-03 1.290361E-02 0.000000E+00 6 -7.954559E-06 0.000000E+00 5.067328E-02 1.107297E-03 1.379483E-03 0.000000E+00 7 1.870310E-07 0.000000E+00 2.653761E-02 1.346900E-04 1.387114E-04 0.000000E+00 8 1.730691E-05 0.000000E+00 7.213849E-02 5.160265E-06 5.529791E-06 0.000000E+00 :INFO : / 0.102D+01 0.225D+01 :INFO : Ratio Explained 3.388E-07 Expected diagonalization 7.8691E-06 2.5000E-04 :INFO : Singular value 9.778E+00 Weight 1.000E+00 Projections -5.463E-04 -8.892E-04 :INFO : Singular value 1.330E+00 Weight 1.000E+00 Projections -6.632E-05 1.849E-03 :INFO : Singular value 7.941E-01 Weight 1.000E+00 Projections 2.330E-03 -1.626E-03 :INFO : Singular value 1.693E-01 Weight 1.000E+00 Projections 8.190E-04 -3.127E-04 :INFO : Singular value 1.253E-02 Weight 9.996E-01 Projections -1.821E-03 2.256E-03 :INFO : Singular value 1.388E-03 Weight 9.686E-01 Projections 1.370E-03 -7.936E-04 :INFO : Singular value 1.373E-04 Weight 2.318E-01 Projections 1.118E-03 5.100E-04 :INFO : Singular value 5.530E-06 Weight 4.890E-04 Projections -2.844E-04 9.147E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 17.54 2.387E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 43.21 6.363E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.87 :INFO : Bounds 0.317D-01 0.200D+00 0.340D+01 0.317D-01 :DIRM : MEMORY 8/8 RESCALE 7.02 RED 1.005 PRED 0.041 NEXT 0.044 COND 1.22E+00 :INFOA : Angle MSEC to MSR1 Full 5.37 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.577E-04 |PRATT|= 1.487E-03 ANGLE= 67.5 DEGREES :DIRQ : |MSR1|= 8.621E-05 |PRATT|= 3.358E-03 ANGLE= 121.8 DEGREES :DIR : |MSR1|= 2.718E-04 |PRATT|= 3.673E-03 ANGLE= 90.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.032 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3200336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418770 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77659691 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.792 -0.670 -5.753 0.000 partial forces :FOR003: 3.ATOM 22.982 -22.496 4.703 0.000 partial forces :FOR004: 4.ATOM 21.758 11.144 14.553 11.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.753 0.000 -0.670 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.496 partial forces :FCA004: 4.ATOM 11.144 14.553 11.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753217471 0.000000000 -0.670218856 partial forces :FGL003: 3.ATOM 4.703040524 0.000000000 -22.495694935 partial forces :FGL004: 4.ATOM 11.144071567 14.553332267 11.722946939 partial forces ------- LaVO3.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99752 *10**21 V / m**2 V20 TOT/SRF= -1.13905 -0.02556 V22 TOT/SRF= 0.46283 0.00617 V22M TOT/SRF= -1.25692 -0.04716 V21 TOT/SRF= -0.42966 -0.00652 V21M TOT/SRF= -0.54967 -0.00487 1.12046 -1.25692 -0.42966 1.99752 0.00000 0.00000 -1.25692 0.19481 -0.54967 0.00000 -0.23346 0.00000 -0.42966 -0.54967 -1.31526 0.00000 0.00000 -1.76406 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76625 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41545 *10**21 V / m**2 V20 TOT/SRF= 2.61626 0.00735 V22 TOT/SRF= -3.41742 -0.01249 V22M TOT/SRF= 9.29674 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92791 9.29674 0.00000 -11.41545 0.00000 0.00000 9.29674 1.90692 0.00000 0.00000 8.39446 0.00000 0.00000 0.00000 3.02099 0.00000 0.00000 3.02099 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96539 *10**21 V / m**2 V20 TOT/SRF= 3.43413 0.62773 V22 TOT/SRF= -0.70771 0.09526 V22M TOT/SRF= -0.30513 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69041 -0.30513 0.00000 -2.75338 0.00000 0.00000 -0.30513 -1.27498 0.00000 0.00000 -1.21200 0.00000 0.00000 0.00000 3.96539 0.00000 0.00000 3.96539 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38871 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81054 *10**21 V / m**2 V20 TOT/SRF= 1.06721 0.16535 V22 TOT/SRF= 1.30200 0.27922 V22M TOT/SRF= -0.53001 0.06379 V21 TOT/SRF= -2.82711 -0.53493 V21M TOT/SRF= -0.81825 0.01567 0.68585 -0.53001 -2.82711 3.81054 0.00000 0.00000 -0.53001 -1.91816 -0.81825 0.00000 -2.84709 0.00000 -2.82711 -0.81825 1.23231 0.00000 0.00000 -0.96344 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49433 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.451141521 -0.965753052 -5.364910523 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.835781100 -53.760900787 21.324706845 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.752465293 26.968183475 42.889735026 37.027822105 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457096E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457096E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187596E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187596E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233233E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233233E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192461E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192461E-03 :DEN : DENSITY INTEGRAL = -30184.32646920 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22121 -0.29032 -0.93089 v5,v5c,v5x -1.22121 -0.29032 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228579 -4.0226624 -4.0224861 -4.0223044 -2.1128851 :EIG00006: -2.1119675 -2.1118700 -2.1106954 -2.1008397 -2.1006018 :EIG00011: -2.0997542 -2.0995126 -2.0969060 -2.0963505 -2.0953065 :EIG00016: -2.0950041 -1.6363946 -1.6317557 -1.6276758 -1.6243989 :EIG00021: -0.7223255 -0.6818199 -0.6774768 -0.6646594 -0.6567337 :EIG00026: -0.6532327 -0.6304225 -0.6301254 -0.6256481 -0.6223940 :EIG00031: -0.6103530 -0.6081008 -0.4457011 -0.4410366 -0.4370514 :EIG00036: -0.4338135 -0.4214566 -0.4150693 -0.4123190 -0.4095004 :EIG00041: -0.4072556 -0.3813821 -0.3613083 -0.3586811 0.2400178 :EIG00046: 0.2598037 0.2707431 0.2765128 0.3163024 0.3192640 :EIG00051: 0.3225823 0.3490354 0.3503311 0.3521367 0.3617468 :EIG00056: 0.3690256 0.3768629 0.3775950 0.3837167 0.3847393 :EIG00061: 0.3890030 0.3955455 0.4069098 0.4268207 0.4323796 :EIG00066: 0.4506102 0.4594168 0.4722086 0.4788171 0.4810502 :EIG00071: 0.4988780 0.5094788 0.5147861 0.5163050 0.5196489 :EIG00076: 0.5271582 0.5412562 0.5505257 0.5530107 0.5584501 :EIG00081: 0.7171090 0.7286832 0.7309160 0.7435345 0.8044273 :EIG00086: 0.8047833 0.8208458 0.8294724 0.8368462 0.8403732 :EIG00091: 0.8505980 0.8517253 0.8999601 0.9051332 0.9069528 :EIG00096: 0.9136852 0.9151400 0.9201516 0.9217813 0.9252233 :EIG00101: 0.9291572 0.9310025 0.9320415 0.9330908 0.9341365 :EIG00106: 0.9373898 0.9387218 0.9388214 0.9393841 0.9406153 :EIG00111: 0.9432502 0.9444314 0.9454701 0.9481805 0.9486320 :EIG00116: 0.9499564 0.9513969 0.9527283 0.9547238 0.9553601 :EIG00121: 0.9561210 0.9590766 0.9596609 0.9621446 0.9710946 :EIG00126: 0.9937621 1.0072288 1.0137428 1.0160079 1.0207294 :EIG00131: 1.0486514 1.0757617 1.0829962 1.0982404 1.0992408 :EIG00136: 1.1002749 1.1064291 1.1133860 1.1190928 1.1341342 :EIG00141: 1.1368176 1.1606443 1.1944266 1.1991683 1.2131445 :EIG00146: 1.2257084 1.2283683 1.2356118 1.2441027 1.3783349 :EIG00151: 1.4538439 1.4624987 1.5237442 1.5531764 1.5910474 :EIG00156: 1.6539001 1.6833414 1.6872919 1.6936242 1.7096596 :EIG00161: 1.7201145 1.7325464 1.7492361 1.7607441 1.7721027 :EIG00166: 1.7729927 1.7886880 1.8136559 1.8147291 1.8312752 :EIG00171: 1.8375861 1.8764926 1.8909661 1.9086201 1.9132126 :EIG00176: 1.9480168 1.9626983 1.9673362 1.9979960 2.0056823 :EIG00181: 2.0506828 2.0674134 2.0757656 2.1087241 2.1123435 :EIG00186: 2.1399582 2.1451768 2.1517856 2.1595848 2.2357803 :EIG00191: 2.2456672 2.2484973 2.2676458 2.2740197 2.2902306 :EIG00196: 2.3013241 2.3063196 2.3248749 2.3275367 2.4013315 :EIG00201: 2.4089770 2.4188614 2.4373572 2.4658336 2.4814195 :EIG00206: 2.4942582 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4110 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5011 0.3745 0.5890 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3666 2.3605 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10709 -1.21401 0.18764 -1.29472 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4339 0.1554 0.4313 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92175 9.28305 1.90355 3.01820 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8932 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40614 -0.22393 -0.76020 3.16634 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636600 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4116 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48086 -0.60746 -1.50376 1.02290 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.932493 :SUM : SUM OF EIGENVALUES = -85.002356105 :XSUM : SUM OF EIGENVALUES = -118.382244937 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1009740302 Phidc= 30.5022698807 Eimp-TrlogGimp= -2.89463971538 Tr(Sigma*G)/2-Phidc= -19.4012958506 = 16.8340661385 sum_i Sigma_oo(i)*n(i)/2= 17.4429556967 *n/2= 17.5248200869 :EORB -5.70387627484 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077011764 Ry :2S 001: 2S -43.154908800 Ry :2PP001: 2P* -36.189589855 Ry :2P 001: 2P -35.667932199 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.487697837 0.296500859 -0.387216246 0.000000000 :1S 002: 1S -2844.592436632 Ry :2S 002: 2S -451.578057776 Ry :2PP002: 2P* -425.792163567 Ry :2P 002: 2P -395.426888007 Ry :3S 002: 3S -95.583441739 Ry :3PP002: 3P* -84.717456874 Ry :3P 002: 3P -78.798978176 Ry :3DD002: 3D* -59.777157820 Ry :3D 002: 3D -58.511003318 Ry :4S 002: 4S -18.288256990 Ry :4PP002: 4P* -14.291322908 Ry :4P 002: 4P -13.033413166 Ry :4DD002: 4D* -6.484656434 Ry :4D 002: 4D -6.266485114 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.410548938 31.267343507 -16.621077163 0.000000000 :1S 003: 1S -36.456924542 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.156444274 -15.824889413 -28.337943905 -25.305863265 :1S 004: 1S -36.455192200 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215330 0.000000 9866.114021 9983.329351 :RTO002: 2 491.756741 0.000000 537553.463671 538045.220412 :RTO003: 3 14.967856 0.000000 304.062651 319.030507 :RTO004: 4 14.962461 0.000000 304.064456 319.026917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2436720 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5328751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419094 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365997 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92714 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3200336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418770 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007749 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000638 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000417 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000296 :DIS : CHARGE DISTANCE ( 0.0007749 for atom 1 spin 1) 0.0001879 :BIG check (qbig,qrms,qtot) 0.258D-03 0.247D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51017 DISTAN 1.439E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 7.194E-04 % Step History 1 2.3417E-02 2.0345E-01 1.6961E-01 9.0350E-01 2 2.5590E-02 4.9403E-01 5.9189E-01 1.0000E+00 3 3.3780E-02 9.0426E+00 7.8071E-01 1.0000E+00 4 2.7868E-02 4.7517E-01 2.0529E-02 1.0000E+00 5 3.0767E-02 9.3966E-01 4.3474E-02 1.0000E+00 6 3.3333E-02 1.1408E+00 4.3870E-02 1.0000E+00 7 3.2353E-02 1.0048E+00 4.0642E-02 1.0000E+00 8 3.1665E-02 1.0048E+00 4.4155E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 114 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.535398E+00 0.000000E+00 5.790159E-01 7.124161E+00 8.632123E+00 0.000000E+00 2 6.137418E-04 1.964418E-02 4.428872E-01 8.385681E-01 8.523277E-01 0.000000E+00 3 6.137418E-04 -1.964418E-02 3.999258E-01 3.038417E-02 4.075746E-02 0.000000E+00 4 -1.514967E-05 2.185063E-05 2.181000E-01 5.326578E-03 9.860548E-03 0.000000E+00 5 -1.514967E-05 -2.185063E-05 5.649547E-03 1.141120E-03 1.110570E-03 0.000000E+00 6 -8.901168E-06 0.000000E+00 -1.044132E-02 3.817824E-04 3.733876E-04 0.000000E+00 7 8.621777E-08 0.000000E+00 -4.483422E-02 2.471893E-06 2.600501E-06 0.000000E+00 8 5.349618E-06 0.000000E+00 -5.371108E-02 3.471387E-05 3.638986E-05 0.000000E+00 :INFO : / 0.297D+01 0.464D+01 :INFO : Ratio Explained 9.028E-07 Expected diagonalization 5.5951E-06 2.5000E-04 :INFO : Singular value 8.822E+00 Weight 1.000E+00 Projections -7.351E-04 -1.793E-03 :INFO : Singular value 8.508E-01 Weight 1.000E+00 Projections 9.345E-04 -1.410E-03 :INFO : Singular value 4.027E-02 Weight 1.000E+00 Projections 9.774E-05 -2.213E-03 :INFO : Singular value 9.990E-03 Weight 9.994E-01 Projections -3.347E-04 -5.773E-03 :INFO : Singular value 1.094E-03 Weight 9.503E-01 Projections 4.260E-03 8.589E-04 :INFO : Singular value 3.718E-04 Weight 6.887E-01 Projections 3.351E-03 4.043E-03 :INFO : Singular value 3.633E-05 Weight 2.069E-02 Projections -5.073E-03 -2.541E-04 :INFO : Singular value 2.600E-06 Weight 1.082E-04 Projections 1.984E-03 2.367E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 18.29 1.452E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 10.97 5.471E-01 :INFOA : Angle MSEC to MSR1 Cauchy 0.89 :INFO : Bounds 0.266D-01 0.200D+00 0.494D+01 0.266D-01 :DIRM : MEMORY 8/8 RESCALE 6.49 RED 1.369 PRED 0.044 NEXT 0.030 COND 1.10E+00 :INFOA : Angle MSEC to MSR1 Full 8.28 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.125E-04 |PRATT|= 4.214E-03 ANGLE= 16.1 DEGREES :DIRQ : |MSR1|= 4.037E-05 |PRATT|= 2.633E-03 ANGLE= 90.9 DEGREES :DIR : |MSR1|= 1.195E-04 |PRATT|= 4.969E-03 ANGLE= 40.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.027 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3199601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228148 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418814 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77248356 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.791 -0.669 -5.752 0.000 partial forces :FOR003: 3.ATOM 22.980 -22.494 4.704 0.000 partial forces :FOR004: 4.ATOM 21.756 11.143 14.552 11.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.752 0.000 -0.669 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.494 partial forces :FCA004: 4.ATOM 11.143 14.552 11.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.752126769 0.000000000 -0.669252193 partial forces :FGL003: 3.ATOM 4.703629682 0.000000000 -22.493557280 partial forces :FGL004: 4.ATOM 11.143294062 14.551791121 11.721958840 partial forces ------- LaVO3.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99766 *10**21 V / m**2 V20 TOT/SRF= -1.13913 -0.02557 V22 TOT/SRF= 0.46284 0.00617 V22M TOT/SRF= -1.25702 -0.04716 V21 TOT/SRF= -0.42968 -0.00652 V21M TOT/SRF= -0.54970 -0.00487 1.12052 -1.25702 -0.42968 1.99766 0.00000 0.00000 -1.25702 0.19484 -0.54970 0.00000 -0.23349 0.00000 -0.42968 -0.54970 -1.31535 0.00000 0.00000 -1.76417 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76624 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41546 *10**21 V / m**2 V20 TOT/SRF= 2.61625 0.00735 V22 TOT/SRF= -3.41742 -0.01249 V22M TOT/SRF= 9.29675 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92791 9.29675 0.00000 -11.41546 0.00000 0.00000 9.29675 1.90693 0.00000 0.00000 8.39448 0.00000 0.00000 0.00000 3.02098 0.00000 0.00000 3.02098 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96529 *10**21 V / m**2 V20 TOT/SRF= 3.43404 0.62773 V22 TOT/SRF= -0.70771 0.09526 V22M TOT/SRF= -0.30512 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69035 -0.30512 0.00000 -2.75332 0.00000 0.00000 -0.30512 -1.27494 0.00000 0.00000 -1.21197 0.00000 0.00000 0.00000 3.96529 0.00000 0.00000 3.96529 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38871 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81043 *10**21 V / m**2 V20 TOT/SRF= 1.06719 0.16535 V22 TOT/SRF= 1.30196 0.27922 V22M TOT/SRF= -0.53000 0.06379 V21 TOT/SRF= -2.82703 -0.53493 V21M TOT/SRF= -0.81826 0.01567 0.68582 -0.53000 -2.82703 3.81043 0.00000 0.00000 -0.53000 -1.91811 -0.81826 0.00000 -2.84704 0.00000 -2.82703 -0.81826 1.23229 0.00000 0.00000 -0.96339 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49434 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.462756707 -0.972698305 -5.375459873 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.839401466 -53.763884478 21.327003723 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.755235059 26.968610473 42.891872368 37.029729424 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187572E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187572E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233200E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233200E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192439E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192439E-03 :DEN : DENSITY INTEGRAL = -30184.32653169 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22121 -0.29032 -0.93089 v5,v5c,v5x -1.22121 -0.29032 -0.93089 :VZERX:v0,v0c,v0x -1.87917 -0.96768 -0.91149 v5,v5c,v5x -1.87917 -0.96768 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 181 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228542 -4.0226587 -4.0224824 -4.0223008 -2.1128825 :EIG00006: -2.1119648 -2.1118673 -2.1106927 -2.1008361 -2.1005982 :EIG00011: -2.0997506 -2.0995089 -2.0969021 -2.0963466 -2.0953026 :EIG00016: -2.0950001 -1.6363965 -1.6317576 -1.6276777 -1.6244008 :EIG00021: -0.7223270 -0.6818205 -0.6774773 -0.6646603 -0.6567337 :EIG00026: -0.6532329 -0.6304237 -0.6301265 -0.6256479 -0.6223951 :EIG00031: -0.6103528 -0.6081021 -0.4457030 -0.4410385 -0.4370532 :EIG00036: -0.4338154 -0.4214586 -0.4150709 -0.4123209 -0.4095020 :EIG00041: -0.4072572 -0.3813838 -0.3613099 -0.3586828 0.2400175 :EIG00046: 0.2598030 0.2707419 0.2765137 0.3163034 0.3192639 :EIG00051: 0.3225822 0.3490344 0.3503302 0.3521353 0.3617458 :EIG00056: 0.3690252 0.3768627 0.3775948 0.3837163 0.3847386 :EIG00061: 0.3890019 0.3955448 0.4069088 0.4268213 0.4323805 :EIG00066: 0.4506100 0.4594164 0.4722080 0.4788173 0.4810493 :EIG00071: 0.4988777 0.5094781 0.5147858 0.5163038 0.5196477 :EIG00076: 0.5271568 0.5412552 0.5505249 0.5530102 0.5584495 :EIG00081: 0.7171104 0.7286852 0.7309178 0.7435367 0.8044294 :EIG00086: 0.8047851 0.8208477 0.8294745 0.8368486 0.8403756 :EIG00091: 0.8505995 0.8517271 0.8999615 0.9051356 0.9069545 :EIG00096: 0.9136841 0.9151394 0.9201500 0.9217800 0.9252218 :EIG00101: 0.9291563 0.9310018 0.9320412 0.9330894 0.9341350 :EIG00106: 0.9373883 0.9387205 0.9388201 0.9393827 0.9406138 :EIG00111: 0.9432496 0.9444301 0.9454687 0.9481791 0.9486306 :EIG00116: 0.9499549 0.9513954 0.9527268 0.9547224 0.9553587 :EIG00121: 0.9561195 0.9590753 0.9596594 0.9621431 0.9710930 :EIG00126: 0.9937607 1.0072308 1.0137415 1.0160062 1.0207279 :EIG00131: 1.0486496 1.0757622 1.0829952 1.0982404 1.0992406 :EIG00136: 1.1002746 1.1064281 1.1133851 1.1190914 1.1341349 :EIG00141: 1.1368171 1.1606434 1.1944247 1.1991663 1.2131427 :EIG00146: 1.2257065 1.2283666 1.2356101 1.2441009 1.3783336 :EIG00151: 1.4538426 1.4624972 1.5237428 1.5531751 1.5910460 :EIG00156: 1.6538997 1.6833404 1.6872902 1.6936229 1.7096589 :EIG00161: 1.7201137 1.7325449 1.7492346 1.7607434 1.7721022 :EIG00166: 1.7729919 1.7886872 1.8136546 1.8147279 1.8312741 :EIG00171: 1.8375851 1.8764917 1.8909652 1.9086194 1.9132117 :EIG00176: 1.9480155 1.9626973 1.9673350 1.9979945 2.0056809 :EIG00181: 2.0506818 2.0674126 2.0757643 2.1087233 2.1123429 :EIG00186: 2.1399566 2.1451761 2.1517847 2.1595837 2.2357788 :EIG00191: 2.2456657 2.2484960 2.2676448 2.2740184 2.2902292 :EIG00196: 2.3013228 2.3063184 2.3248735 2.3275352 2.4013304 :EIG00201: 2.4089759 2.4188603 2.4373561 2.4658321 2.4814182 :EIG00206: 2.4942569 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4110 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5011 0.3745 0.5890 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3666 2.3605 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10707 -1.21395 0.18758 -1.29465 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724331 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4339 0.1554 0.4313 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92183 9.28314 1.90352 3.01831 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641899 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8932 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40610 -0.22394 -0.76013 3.16623 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636606 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4116 0.0114 0.6100 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48084 -0.60747 -1.50372 1.02288 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.932452 :SUM : SUM OF EIGENVALUES = -85.002372035 :XSUM : SUM OF EIGENVALUES = -118.382246892 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1009740302 Phidc= 30.5022698807 Eimp-TrlogGimp= -2.89463971538 Tr(Sigma*G)/2-Phidc= -19.4012958506 = 16.8340661385 sum_i Sigma_oo(i)*n(i)/2= 17.4429556967 *n/2= 17.5248200869 :EORB -5.70387627484 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077008952 Ry :2S 001: 2S -43.154904490 Ry :2PP001: 2P* -36.189585696 Ry :2P 001: 2P -35.667928029 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.485010305 0.302386862 -0.379205988 0.000000000 :1S 002: 1S -2844.592436805 Ry :2S 002: 2S -451.578057929 Ry :2PP002: 2P* -425.792163704 Ry :2P 002: 2P -395.426888148 Ry :3S 002: 3S -95.583442141 Ry :3PP002: 3P* -84.717457262 Ry :3P 002: 3P -78.798978582 Ry :3DD002: 3D* -59.777158181 Ry :3D 002: 3D -58.511003683 Ry :4S 002: 4S -18.288258038 Ry :4PP002: 4P* -14.291323990 Ry :4P 002: 4P -13.033414294 Ry :4DD002: 4D* -6.484657645 Ry :4D 002: 4D -6.266486339 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.410165575 31.266433883 -16.621971554 0.000000000 :1S 003: 1S -36.456920343 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.155521936 -15.824175080 -28.337183413 -25.305661522 :1S 004: 1S -36.455193498 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215439 0.000000 9866.114042 9983.329480 :RTO002: 2 491.759803 0.000000 537553.463563 538045.223366 :RTO003: 3 14.967793 0.000000 304.062647 319.030440 :RTO004: 4 14.962512 0.000000 304.064455 319.026968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2436951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5328578 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228004 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418991 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92677 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3199601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228148 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418814 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007555 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000290 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000228 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000229 :DIS : CHARGE DISTANCE ( 0.0007555 for atom 1 spin 1) 0.0001706 :BIG check (qbig,qrms,qtot) 0.252D-03 0.239D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51016 DISTAN 1.268E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 7.133E-04 % Step History 1 2.5590E-02 4.9403E-01 5.9189E-01 1.0000E+00 2 3.3780E-02 9.0426E+00 7.8071E-01 1.0000E+00 3 2.7868E-02 4.7517E-01 2.0529E-02 1.0000E+00 4 3.0767E-02 9.3966E-01 4.3474E-02 1.0000E+00 5 3.3333E-02 1.1408E+00 4.3870E-02 1.0000E+00 6 3.2353E-02 1.0048E+00 4.0642E-02 1.0000E+00 7 3.1665E-02 1.3692E+00 4.4155E-02 1.0000E+00 8 2.6580E-02 1.3692E+00 3.0347E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 115 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.058284E+00 0.000000E+00 4.522607E-01 6.925653E+00 7.981795E+00 0.000000E+00 2 1.014969E-02 1.243869E-02 4.023654E-01 9.026922E-01 9.076707E-01 0.000000E+00 3 1.014969E-02 -1.243869E-02 2.173796E-01 1.540723E-01 1.645264E-01 0.000000E+00 4 2.131152E-03 0.000000E+00 -8.448344E-03 1.166991E-02 1.731706E-02 0.000000E+00 5 8.373493E-07 5.036107E-06 -2.597500E-02 5.358798E-03 8.874520E-03 0.000000E+00 6 8.373493E-07 -5.036107E-06 -7.637605E-02 3.891180E-04 3.885990E-04 0.000000E+00 7 2.080375E-06 0.000000E+00 -8.765135E-02 1.526934E-04 1.500086E-04 0.000000E+00 8 1.664120E-05 0.000000E+00 2.071800E-01 1.212840E-05 1.238838E-05 0.000000E+00 :INFO : / 0.353D+01 0.654D+01 :INFO : Ratio Explained 8.146E-07 Expected diagonalization 6.2205E-05 2.5000E-04 :INFO : Singular value 8.157E+00 Weight 1.000E+00 Projections -2.697E-04 -1.614E-03 :INFO : Singular value 9.027E-01 Weight 1.000E+00 Projections 9.565E-04 -1.726E-03 :INFO : Singular value 1.642E-01 Weight 1.000E+00 Projections -1.270E-03 1.323E-03 :INFO : Singular value 1.725E-02 Weight 9.998E-01 Projections 4.301E-03 -6.086E-04 :INFO : Singular value 8.812E-03 Weight 9.992E-01 Projections 3.224E-03 -5.305E-03 :INFO : Singular value 3.881E-04 Weight 7.067E-01 Projections -4.229E-03 4.013E-03 :INFO : Singular value 1.498E-04 Weight 2.642E-01 Projections 1.632E-03 4.371E-04 :INFO : Singular value 1.237E-05 Weight 2.444E-03 Projections 3.397E-04 -6.130E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 15.90 1.534E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 29.89 1.297E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.73 :INFO : Bounds 0.253D-01 0.200D+00 0.447D+01 0.253D-01 :DIRM : MEMORY 8/8 RESCALE 6.57 RED 0.913 PRED 0.030 NEXT 0.034 COND 1.02E+00 :INFOA : Angle MSEC to MSR1 Full 3.33 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.242E-05 |PRATT|= 3.756E-03 ANGLE= 15.3 DEGREES :DIRQ : |MSR1|= 1.828E-05 |PRATT|= 2.611E-03 ANGLE= 60.9 DEGREES :DIR : |MSR1|= 5.552E-05 |PRATT|= 4.574E-03 ANGLE= 32.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.025 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3199220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320711 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418827 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366247 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77250936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.794 -0.670 -5.755 0.000 partial forces :FOR003: 3.ATOM 22.984 -22.497 4.705 0.000 partial forces :FOR004: 4.ATOM 21.760 11.144 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.755 0.000 -0.670 partial forces :FCA003: 3.ATOM 4.705 0.000 -22.497 partial forces :FCA004: 4.ATOM 11.144 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.754665861 0.000000000 -0.670311443 partial forces :FGL003: 3.ATOM 4.705032169 0.000000000 -22.497450595 partial forces :FGL004: 4.ATOM 11.144435393 14.554688955 11.724067902 partial forces ------- LaVO3.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99764 *10**21 V / m**2 V20 TOT/SRF= -1.13912 -0.02557 V22 TOT/SRF= 0.46284 0.00617 V22M TOT/SRF= -1.25701 -0.04716 V21 TOT/SRF= -0.42968 -0.00652 V21M TOT/SRF= -0.54970 -0.00487 1.12051 -1.25701 -0.42968 1.99764 0.00000 0.00000 -1.25701 0.19483 -0.54970 0.00000 -0.23348 0.00000 -0.42968 -0.54970 -1.31534 0.00000 0.00000 -1.76416 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6928 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76625 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41546 *10**21 V / m**2 V20 TOT/SRF= 2.61625 0.00735 V22 TOT/SRF= -3.41742 -0.01249 V22M TOT/SRF= 9.29675 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92792 9.29675 0.00000 -11.41546 0.00000 0.00000 9.29675 1.90693 0.00000 0.00000 8.39447 0.00000 0.00000 0.00000 3.02099 0.00000 0.00000 3.02099 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96525 *10**21 V / m**2 V20 TOT/SRF= 3.43401 0.62773 V22 TOT/SRF= -0.70770 0.09526 V22M TOT/SRF= -0.30511 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69032 -0.30511 0.00000 -2.75329 0.00000 0.00000 -0.30511 -1.27493 0.00000 0.00000 -1.21196 0.00000 0.00000 0.00000 3.96525 0.00000 0.00000 3.96525 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38871 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81038 *10**21 V / m**2 V20 TOT/SRF= 1.06719 0.16535 V22 TOT/SRF= 1.30195 0.27922 V22M TOT/SRF= -0.53000 0.06379 V21 TOT/SRF= -2.82699 -0.53493 V21M TOT/SRF= -0.81825 0.01567 0.68581 -0.53000 -2.82699 3.81038 0.00000 0.00000 -0.53000 -1.91809 -0.81825 0.00000 -2.84701 0.00000 -2.82699 -0.81825 1.23228 0.00000 0.00000 -0.96337 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49434 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.465923069 -0.971870161 -5.378827324 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.841221404 -53.765516538 21.327825134 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.756905192 26.968959123 42.893171860 37.030800705 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187562E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187562E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233183E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233183E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192423E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192423E-03 :DEN : DENSITY INTEGRAL = -30184.32664725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89887 v5,v5c,v5x -1.82709 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22121 -0.29032 -0.93089 v5,v5c,v5x -1.22121 -0.29032 -0.93089 :VZERX:v0,v0c,v0x -1.87917 -0.96768 -0.91149 v5,v5c,v5x -1.87917 -0.96768 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 181 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 92 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228519 -4.0226565 -4.0224801 -4.0222985 -2.1128804 :EIG00006: -2.1119627 -2.1118652 -2.1106907 -2.1008340 -2.1005961 :EIG00011: -2.0997485 -2.0995069 -2.0969000 -2.0963444 -2.0953005 :EIG00016: -2.0949980 -1.6363972 -1.6317583 -1.6276784 -1.6244015 :EIG00021: -0.7223275 -0.6818209 -0.6774777 -0.6646607 -0.6567341 :EIG00026: -0.6532333 -0.6304241 -0.6301269 -0.6256483 -0.6223955 :EIG00031: -0.6103531 -0.6081025 -0.4457038 -0.4410392 -0.4370539 :EIG00036: -0.4338161 -0.4214594 -0.4150716 -0.4123216 -0.4095027 :EIG00041: -0.4072579 -0.3813845 -0.3613106 -0.3586834 0.2400173 :EIG00046: 0.2598028 0.2707415 0.2765137 0.3163036 0.3192641 :EIG00051: 0.3225824 0.3490340 0.3503298 0.3521349 0.3617455 :EIG00056: 0.3690249 0.3768625 0.3775946 0.3837160 0.3847383 :EIG00061: 0.3890016 0.3955445 0.4069084 0.4268211 0.4323803 :EIG00066: 0.4506096 0.4594160 0.4722076 0.4788169 0.4810489 :EIG00071: 0.4988772 0.5094777 0.5147854 0.5163035 0.5196474 :EIG00076: 0.5271564 0.5412548 0.5505246 0.5530099 0.5584492 :EIG00081: 0.7171115 0.7286864 0.7309190 0.7435380 0.8044306 :EIG00086: 0.8047863 0.8208489 0.8294759 0.8368501 0.8403770 :EIG00091: 0.8506006 0.8517283 0.8999625 0.9051371 0.9069556 :EIG00096: 0.9136837 0.9151394 0.9201495 0.9217796 0.9252213 :EIG00101: 0.9291562 0.9310017 0.9320413 0.9330890 0.9341346 :EIG00106: 0.9373879 0.9387202 0.9388198 0.9393823 0.9406133 :EIG00111: 0.9432495 0.9444297 0.9454683 0.9481787 0.9486303 :EIG00116: 0.9499545 0.9513950 0.9527264 0.9547219 0.9553583 :EIG00121: 0.9561191 0.9590749 0.9596589 0.9621427 0.9710924 :EIG00126: 0.9937602 1.0072319 1.0137408 1.0160055 1.0207273 :EIG00131: 1.0486488 1.0757626 1.0829947 1.0982406 1.0992407 :EIG00136: 1.1002746 1.1064278 1.1133848 1.1190909 1.1341353 :EIG00141: 1.1368171 1.1606431 1.1944239 1.1991655 1.2131420 :EIG00146: 1.2257058 1.2283659 1.2356095 1.2441001 1.3783331 :EIG00151: 1.4538420 1.4624966 1.5237422 1.5531746 1.5910454 :EIG00156: 1.6538996 1.6833400 1.6872896 1.6936223 1.7096586 :EIG00161: 1.7201134 1.7325443 1.7492340 1.7607431 1.7721021 :EIG00166: 1.7729915 1.7886869 1.8136541 1.8147274 1.8312737 :EIG00171: 1.8375847 1.8764912 1.8909648 1.9086190 1.9132114 :EIG00176: 1.9480149 1.9626969 1.9673346 1.9979939 2.0056803 :EIG00181: 2.0506815 2.0674122 2.0757637 2.1087230 2.1123427 :EIG00186: 2.1399559 2.1451759 2.1517844 2.1595833 2.2357782 :EIG00191: 2.2456651 2.2484955 2.2676443 2.2740178 2.2902286 :EIG00196: 2.3013223 2.3063178 2.3248729 2.3275346 2.4013299 :EIG00201: 2.4089754 2.4188598 2.4373557 2.4658314 2.4814177 :EIG00206: 2.4942564 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532428 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4105 0.0330 1.9981 1.9986 1.9984 0.5215 0.4248 0.5009 0.3745 0.5889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3488 0.1517 0.3661 2.3600 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10832 -1.21558 0.18780 -1.29612 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92169 9.28314 1.90339 3.01830 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3937 3.8932 0.4086 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40644 -0.22419 -0.75967 3.16611 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636605 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8931 0.4115 0.0114 0.6099 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48076 -0.60771 -1.50361 1.02285 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930366 :SUM : SUM OF EIGENVALUES = -85.003835523 :XSUM : SUM OF EIGENVALUES = -118.390239858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1014769502 Phidc= 30.501241722 Eimp-TrlogGimp= -2.866040646 Tr(Sigma*G)/2-Phidc= -19.3997647718 = 16.8340779163 sum_i Sigma_oo(i)*n(i)/2= 17.4430284428 *n/2= 17.5242416277 :EORB -5.70342614596 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077007088 Ry :2S 001: 2S -43.154901721 Ry :2PP001: 2P* -36.189583016 Ry :2P 001: 2P -35.667925343 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.482970963 0.301694656 -0.377148891 0.000000000 :1S 002: 1S -2844.592436810 Ry :2S 002: 2S -451.578057858 Ry :2PP002: 2P* -425.792163640 Ry :2P 002: 2P -395.426888081 Ry :3S 002: 3S -95.583442077 Ry :3PP002: 3P* -84.717457197 Ry :3P 002: 3P -78.798978521 Ry :3DD002: 3D* -59.777158111 Ry :3D 002: 3D -58.511003615 Ry :4S 002: 4S -18.288258228 Ry :4PP002: 4P* -14.291324197 Ry :4P 002: 4P -13.033414524 Ry :4DD002: 4D* -6.484657920 Ry :4D 002: 4D -6.266486621 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.409914920 31.266023115 -16.622210239 0.000000000 :1S 003: 1S -36.456920011 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.155143370 -15.823842213 -28.336897925 -25.305573683 :1S 004: 1S -36.455193529 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215501 0.000000 9866.114053 9983.329554 :RTO002: 2 491.760908 0.000000 537553.463530 538045.224438 :RTO003: 3 14.967800 0.000000 304.062647 319.030447 :RTO004: 4 14.962525 0.000000 304.064455 319.026980 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2432985 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228302 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418944 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366048 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92475 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3199220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320711 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418827 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366247 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003590 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000381 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000186 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0003590 for atom 1 spin 1) 0.0000922 :BIG check (qbig,qrms,qtot) 0.120D-03 0.115D-03 0.922D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51015 DISTAN 5.567E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 5.126E-04 % Step History 1 3.3780E-02 9.0426E+00 7.8071E-01 1.0000E+00 2 2.7868E-02 4.7517E-01 2.0529E-02 1.0000E+00 3 3.0767E-02 9.3966E-01 4.3474E-02 1.0000E+00 4 3.3333E-02 1.1408E+00 4.3870E-02 1.0000E+00 5 3.2353E-02 1.0048E+00 4.0642E-02 1.0000E+00 6 3.1665E-02 1.3692E+00 4.4155E-02 1.0000E+00 7 2.6580E-02 9.1286E-01 3.0347E-02 1.0000E+00 8 2.5264E-02 9.1286E-01 3.3554E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 116 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.128536E-01 0.000000E+00 4.346510E-01 5.906313E+00 6.424448E+00 0.000000E+00 2 -2.951366E-02 0.000000E+00 2.673349E-01 2.066521E+00 2.017086E+00 0.000000E+00 3 -1.241798E-03 0.000000E+00 -2.217870E-02 1.545327E-02 2.871770E-02 0.000000E+00 4 9.344990E-05 0.000000E+00 -4.872076E-02 7.006367E-03 6.745443E-03 0.000000E+00 5 2.387728E-07 3.091638E-05 -1.108814E-01 2.800723E-03 3.026681E-03 0.000000E+00 6 2.387728E-07 -3.091638E-05 -1.166124E-01 1.530150E-03 1.712308E-03 0.000000E+00 7 -2.449795E-05 0.000000E+00 5.674460E-02 3.495517E-04 4.064928E-04 0.000000E+00 8 -7.807794E-08 0.000000E+00 2.183026E-02 2.546181E-05 2.555226E-05 0.000000E+00 :INFO : / 0.297D+01 0.115D+02 :INFO : Ratio Explained 8.456E-07 Expected diagonalization 4.2436E+00 2.5000E-04 :INFO : Singular value 6.782E+00 Weight 1.000E+00 Projections -1.692E-04 -7.628E-04 :INFO : Singular value 1.953E+00 Weight 1.000E+00 Projections 2.695E-04 1.150E-03 :INFO : Singular value 2.975E-02 Weight 9.999E-01 Projections 2.467E-03 -3.358E-03 :INFO : Singular value 6.422E-03 Weight 9.985E-01 Projections 1.808E-03 -2.625E-03 :INFO : Singular value 3.020E-03 Weight 9.932E-01 Projections -3.217E-03 3.643E-04 :INFO : Singular value 1.714E-03 Weight 9.792E-01 Projections 1.137E-03 -8.040E-04 :INFO : Singular value 4.051E-04 Weight 7.242E-01 Projections 1.628E-03 1.708E-03 :INFO : Singular value 2.546E-05 Weight 1.027E-02 Projections -2.378E-04 1.941E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 32.30 4.714E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 7.45 3.464E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.90 :INFO : Bounds 0.304D-01 0.200D+00 0.249D+01 0.304D-01 :DIRM : MEMORY 8/8 RESCALE 6.42 RED 0.549 PRED 0.034 NEXT 0.060 COND 8.43E-01 :INFOA : Angle MSEC to MSR1 Full 66.64 Limited by Atoms F by Step F :DIRP : |MSR1|= 9.852E-06 |PRATT|= 1.613E-03 ANGLE= 32.7 DEGREES :DIRQ : |MSR1|= 2.105E-05 |PRATT|= 1.876E-03 ANGLE= 23.1 DEGREES :DIR : |MSR1|= 2.324E-05 |PRATT|= 2.474E-03 ANGLE= 30.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.030 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3199115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320725 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228148 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418840 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77354579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.795 -0.670 -5.756 0.000 partial forces :FOR003: 3.ATOM 22.986 -22.499 4.706 0.000 partial forces :FOR004: 4.ATOM 21.762 11.145 14.556 11.725 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.756 0.000 -0.670 partial forces :FCA003: 3.ATOM 4.706 0.000 -22.499 partial forces :FCA004: 4.ATOM 11.145 14.556 11.725 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.755976215 0.000000000 -0.670175505 partial forces :FGL003: 3.ATOM 4.705614895 0.000000000 -22.499493423 partial forces :FGL004: 4.ATOM 11.145116910 14.556273935 11.725227022 partial forces ------- LaVO3.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99753 *10**21 V / m**2 V20 TOT/SRF= -1.13906 -0.02556 V22 TOT/SRF= 0.46282 0.00617 V22M TOT/SRF= -1.25693 -0.04716 V21 TOT/SRF= -0.42966 -0.00652 V21M TOT/SRF= -0.54968 -0.00487 1.12046 -1.25693 -0.42966 1.99753 0.00000 0.00000 -1.25693 0.19482 -0.54968 0.00000 -0.23346 0.00000 -0.42966 -0.54968 -1.31527 0.00000 0.00000 -1.76407 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76626 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28850E+00 :EFG002: EFG = -11.41548 *10**21 V / m**2 V20 TOT/SRF= 2.61626 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29677 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92793 9.29677 0.00000 -11.41548 0.00000 0.00000 9.29677 1.90693 0.00000 0.00000 8.39448 0.00000 0.00000 0.00000 3.02099 0.00000 0.00000 3.02099 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96526 *10**21 V / m**2 V20 TOT/SRF= 3.43401 0.62773 V22 TOT/SRF= -0.70768 0.09526 V22M TOT/SRF= -0.30510 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69031 -0.30510 0.00000 -2.75328 0.00000 0.00000 -0.30510 -1.27494 0.00000 0.00000 -1.21198 0.00000 0.00000 0.00000 3.96526 0.00000 0.00000 3.96526 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38870 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81039 *10**21 V / m**2 V20 TOT/SRF= 1.06719 0.16535 V22 TOT/SRF= 1.30195 0.27922 V22M TOT/SRF= -0.52999 0.06379 V21 TOT/SRF= -2.82700 -0.53493 V21M TOT/SRF= -0.81825 0.01567 0.68581 -0.52999 -2.82700 3.81039 0.00000 0.00000 -0.52999 -1.91809 -0.81825 0.00000 -2.84700 0.00000 -2.82700 -0.81825 1.23228 0.00000 0.00000 -0.96339 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49434 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.457734968 -0.974913430 -5.369954821 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.839249755 -53.763704953 21.327044847 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.754698643 26.968228415 42.891449881 37.029587967 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457098E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457098E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187567E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187567E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233175E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233175E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192414E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192414E-03 :DEN : DENSITY INTEGRAL = -30184.32646311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89887 v5,v5c,v5x -1.82709 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22121 -0.29032 -0.93089 v5,v5c,v5x -1.22121 -0.29032 -0.93089 :VZERX:v0,v0c,v0x -1.87917 -0.96768 -0.91149 v5,v5c,v5x -1.87917 -0.96768 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 190 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228505 -4.0226550 -4.0224787 -4.0222970 -2.1128785 :EIG00006: -2.1119608 -2.1118633 -2.1106888 -2.1008328 -2.1005949 :EIG00011: -2.0997473 -2.0995056 -2.0968990 -2.0963434 -2.0952995 :EIG00016: -2.0949971 -1.6363983 -1.6317594 -1.6276795 -1.6244026 :EIG00021: -0.7223273 -0.6818204 -0.6774772 -0.6646603 -0.6567334 :EIG00026: -0.6532328 -0.6304238 -0.6301265 -0.6256475 -0.6223950 :EIG00031: -0.6103522 -0.6081020 -0.4457045 -0.4410400 -0.4370548 :EIG00036: -0.4338169 -0.4214604 -0.4150724 -0.4123224 -0.4095035 :EIG00041: -0.4072585 -0.3813850 -0.3613112 -0.3586841 0.2400180 :EIG00046: 0.2598033 0.2707417 0.2765146 0.3163046 0.3192647 :EIG00051: 0.3225831 0.3490343 0.3503301 0.3521352 0.3617458 :EIG00056: 0.3690253 0.3768630 0.3775952 0.3837166 0.3847389 :EIG00061: 0.3890020 0.3955449 0.4069088 0.4268219 0.4323814 :EIG00066: 0.4506103 0.4594165 0.4722082 0.4788176 0.4810494 :EIG00071: 0.4988778 0.5094782 0.5147860 0.5163039 0.5196478 :EIG00076: 0.5271567 0.5412553 0.5505251 0.5530106 0.5584498 :EIG00081: 0.7171126 0.7286873 0.7309199 0.7435389 0.8044315 :EIG00086: 0.8047874 0.8208501 0.8294768 0.8368510 0.8403780 :EIG00091: 0.8506017 0.8517293 0.8999632 0.9051381 0.9069562 :EIG00096: 0.9136831 0.9151388 0.9201482 0.9217784 0.9252201 :EIG00101: 0.9291553 0.9310009 0.9320408 0.9330877 0.9341332 :EIG00106: 0.9373865 0.9387190 0.9388186 0.9393810 0.9406120 :EIG00111: 0.9432486 0.9444284 0.9454670 0.9481773 0.9486290 :EIG00116: 0.9499532 0.9513938 0.9527250 0.9547206 0.9553570 :EIG00121: 0.9561177 0.9590737 0.9596576 0.9621413 0.9710914 :EIG00126: 0.9937595 1.0072329 1.0137404 1.0160049 1.0207269 :EIG00131: 1.0486483 1.0757629 1.0829947 1.0982408 1.0992408 :EIG00136: 1.1002748 1.1064277 1.1133847 1.1190906 1.1341358 :EIG00141: 1.1368171 1.1606428 1.1944232 1.1991648 1.2131416 :EIG00146: 1.2257054 1.2283655 1.2356090 1.2440995 1.3783331 :EIG00151: 1.4538420 1.4624964 1.5237421 1.5531746 1.5910453 :EIG00156: 1.6539000 1.6833400 1.6872895 1.6936223 1.7096588 :EIG00161: 1.7201137 1.7325442 1.7492339 1.7607433 1.7721025 :EIG00166: 1.7729916 1.7886870 1.8136541 1.8147275 1.8312739 :EIG00171: 1.8375847 1.8764914 1.8909649 1.9086190 1.9132117 :EIG00176: 1.9480149 1.9626970 1.9673347 1.9979938 2.0056803 :EIG00181: 2.0506815 2.0674123 2.0757637 2.1087232 2.1123429 :EIG00186: 2.1399555 2.1451760 2.1517845 2.1595833 2.2357780 :EIG00191: 2.2456650 2.2484954 2.2676443 2.2740178 2.2902285 :EIG00196: 2.3013222 2.3063178 2.3248729 2.3275344 2.4013300 :EIG00201: 2.4089755 2.4188599 2.4373558 2.4658312 2.4814178 :EIG00206: 2.4942564 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4105 0.0330 1.9981 1.9986 1.9984 0.5215 0.4248 0.5009 0.3745 0.5889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3488 0.1517 0.3661 2.3600 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10835 -1.21562 0.18779 -1.29615 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92168 9.28313 1.90337 3.01831 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641887 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3937 3.8932 0.4086 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40643 -0.22420 -0.75964 3.16607 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636602 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8931 0.4115 0.0114 0.6099 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48075 -0.60771 -1.50359 1.02284 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930345 :SUM : SUM OF EIGENVALUES = -85.003774698 :XSUM : SUM OF EIGENVALUES = -118.390113691 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1014769502 Phidc= 30.501241722 Eimp-TrlogGimp= -2.866040646 Tr(Sigma*G)/2-Phidc= -19.3997647718 = 16.8340779163 sum_i Sigma_oo(i)*n(i)/2= 17.4430284428 *n/2= 17.5242416277 :EORB -5.70342614596 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077005047 Ry :2S 001: 2S -43.154899735 Ry :2PP001: 2P* -36.189581019 Ry :2P 001: 2P -35.667923347 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.490035770 0.304137082 -0.384233902 0.000000000 :1S 002: 1S -2844.592439228 Ry :2S 002: 2S -451.578060207 Ry :2PP002: 2P* -425.792166008 Ry :2P 002: 2P -395.426890443 Ry :3S 002: 3S -95.583444261 Ry :3PP002: 3P* -84.717459391 Ry :3P 002: 3P -78.798980703 Ry :3DD002: 3D* -59.777160319 Ry :3D 002: 3D -58.511005819 Ry :4S 002: 4S -18.288260044 Ry :4PP002: 4P* -14.291325994 Ry :4P 002: 4P -13.033416296 Ry :4DD002: 4D* -6.484659639 Ry :4D 002: 4D -6.266488332 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.409488806 31.265603020 -16.622092686 0.000000000 :1S 003: 1S -36.456917635 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.154617620 -15.823724069 -28.336508353 -25.305228755 :1S 004: 1S -36.455192357 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215164 0.000000 9866.114051 9983.329215 :RTO002: 2 491.746785 0.000000 537553.463599 538045.210385 :RTO003: 3 14.967748 0.000000 304.062645 319.030394 :RTO004: 4 14.962505 0.000000 304.064455 319.026959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2433108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227956 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418871 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92456 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3199115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320725 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228148 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418840 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000276 :DIS : CHARGE DISTANCE ( 0.0003448 for atom 1 spin 1) 0.0000861 :BIG check (qbig,qrms,qtot) 0.115D-03 0.110D-03 0.861D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51015 DISTAN 4.906E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 5.048E-04 % Step History 1 2.7868E-02 4.7517E-01 2.0529E-02 1.0000E+00 2 3.0767E-02 9.3966E-01 4.3474E-02 1.0000E+00 3 3.3333E-02 1.1408E+00 4.3870E-02 1.0000E+00 4 3.2353E-02 1.0048E+00 4.0642E-02 1.0000E+00 5 3.1665E-02 1.3692E+00 4.4155E-02 1.0000E+00 6 2.6580E-02 9.1286E-01 3.0347E-02 1.0000E+00 7 2.5264E-02 5.4902E-01 3.3554E-02 1.0000E+00 8 3.0431E-02 5.4902E-01 6.0179E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 117 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.394863E-01 0.000000E+00 2.698050E-01 6.206366E+00 6.318424E+00 0.000000E+00 2 -1.130291E-01 0.000000E+00 -2.432462E-02 1.598173E+00 1.618550E+00 0.000000E+00 3 2.182324E-04 1.324850E-03 -5.170891E-02 1.830028E-01 1.719571E-01 0.000000E+00 4 2.182324E-04 -1.324850E-03 -9.195009E-02 7.817811E-03 1.314531E-02 0.000000E+00 5 -3.661999E-05 0.000000E+00 -9.176804E-02 2.719549E-03 2.716092E-03 0.000000E+00 6 2.747174E-05 0.000000E+00 5.546089E-02 3.013471E-05 2.944020E-05 0.000000E+00 7 -7.650122E-06 0.000000E+00 2.377682E-02 1.186587E-03 1.026645E-03 5.788356E-05 8 -9.479908E-07 0.000000E+00 3.758489E-02 7.035641E-04 1.026645E-03 -5.788356E-05 :INFO : / 0.678D+01 0.259D+02 :INFO : Ratio Explained 7.851E-07 Expected diagonalization 4.8204E+00 2.5000E-04 :INFO : Singular value 6.385E+00 Weight 1.000E+00 Projections 3.973E-04 -5.668E-04 :INFO : Singular value 1.615E+00 Weight 1.000E+00 Projections 2.055E-03 -1.332E-03 :INFO : Singular value 1.720E-01 Weight 1.000E+00 Projections 1.591E-03 -1.448E-03 :INFO : Singular value 1.347E-02 Weight 9.997E-01 Projections -3.646E-03 -3.125E-03 :INFO : Singular value 2.718E-03 Weight 9.916E-01 Projections 1.831E-03 -7.809E-04 :INFO : Singular value 1.132E-03 Weight 9.535E-01 Projections 2.867E-03 4.078E-03 :INFO : Singular value 9.075E-04 Weight 9.295E-01 Projections -1.201E-03 1.433E-03 :INFO : Singular value 2.930E-05 Weight 1.355E-02 Projections -2.139E-04 1.363E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 111.66 1.730E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 110.21 2.926E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.344D-01 0.200D+00 0.275D+01 0.344D-01 :DIRM : MEMORY 8/8 RESCALE 6.06 RED 0.945 PRED 0.060 NEXT 0.055 COND 7.93E-01 :INFOA : Angle MSEC to MSR1 Full 8.93 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.047E-04 |PRATT|= 1.342E-03 ANGLE= 22.9 DEGREES :DIRQ : |MSR1|= 5.190E-05 |PRATT|= 1.847E-03 ANGLE= 42.4 DEGREES :DIR : |MSR1|= 1.168E-04 |PRATT|= 2.283E-03 ANGLE= 41.4 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.034 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3198275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320833 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228133 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418879 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366293 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77356179 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.793 -0.671 -5.754 0.000 partial forces :FOR003: 3.ATOM 22.985 -22.498 4.705 0.000 partial forces :FOR004: 4.ATOM 21.760 11.145 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.754 0.000 -0.671 partial forces :FCA003: 3.ATOM 4.705 0.000 -22.498 partial forces :FCA004: 4.ATOM 11.145 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.754188723 0.000000000 -0.670776348 partial forces :FGL003: 3.ATOM 4.704952161 0.000000000 -22.498101933 partial forces :FGL004: 4.ATOM 11.144504346 14.554941528 11.724359212 partial forces ------- LaVO3.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99734 *10**21 V / m**2 V20 TOT/SRF= -1.13896 -0.02556 V22 TOT/SRF= 0.46279 0.00617 V22M TOT/SRF= -1.25680 -0.04716 V21 TOT/SRF= -0.42962 -0.00652 V21M TOT/SRF= -0.54965 -0.00487 1.12037 -1.25680 -0.42962 1.99734 0.00000 0.00000 -1.25680 0.19479 -0.54965 0.00000 -0.23341 0.00000 -0.42962 -0.54965 -1.31516 0.00000 0.00000 -1.76392 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6927 1.0000 0.5222 -0.0147 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76628 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28850E+00 :EFG002: EFG = -11.41550 *10**21 V / m**2 V20 TOT/SRF= 2.61627 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29678 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92793 9.29678 0.00000 -11.41550 0.00000 0.00000 9.29678 1.90693 0.00000 0.00000 8.39450 0.00000 0.00000 0.00000 3.02101 0.00000 0.00000 3.02101 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96517 *10**21 V / m**2 V20 TOT/SRF= 3.43393 0.62773 V22 TOT/SRF= -0.70767 0.09526 V22M TOT/SRF= -0.30509 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69025 -0.30509 0.00000 -2.75321 0.00000 0.00000 -0.30509 -1.27492 0.00000 0.00000 -1.21195 0.00000 0.00000 0.00000 3.96517 0.00000 0.00000 3.96517 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38870 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81029 *10**21 V / m**2 V20 TOT/SRF= 1.06717 0.16535 V22 TOT/SRF= 1.30192 0.27922 V22M TOT/SRF= -0.52998 0.06379 V21 TOT/SRF= -2.82692 -0.53492 V21M TOT/SRF= -0.81824 0.01567 0.68579 -0.52998 -2.82692 3.81029 0.00000 0.00000 -0.52998 -1.91805 -0.81824 0.00000 -2.84694 0.00000 -2.82692 -0.81824 1.23226 0.00000 0.00000 -0.96335 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49434 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.446991248 -0.974453383 -5.359118795 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.837572701 -53.761884433 21.327086020 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.752514789 26.967132124 42.889731559 37.028675700 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457097E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457097E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187556E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187556E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233148E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233148E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192379E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192379E-03 :DEN : DENSITY INTEGRAL = -30184.32593198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89886 v5,v5c,v5x -1.82709 -0.92823 -0.89886 :VZERY:v0,v0c,v0x -1.22120 -0.29032 -0.93089 v5,v5c,v5x -1.22120 -0.29032 -0.93089 :VZERX:v0,v0c,v0x -1.87917 -0.96768 -0.91149 v5,v5c,v5x -1.87917 -0.96768 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 209 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228440 -4.0226485 -4.0224721 -4.0222905 -2.1128717 :EIG00006: -2.1119540 -2.1118565 -2.1106819 -2.1008268 -2.1005889 :EIG00011: -2.0997413 -2.0994996 -2.0968935 -2.0963378 -2.0952939 :EIG00016: -2.0949915 -1.6364025 -1.6317637 -1.6276838 -1.6244069 :EIG00021: -0.7223276 -0.6818202 -0.6774772 -0.6646606 -0.6567334 :EIG00026: -0.6532328 -0.6304235 -0.6301262 -0.6256471 -0.6223947 :EIG00031: -0.6103516 -0.6081014 -0.4457078 -0.4410434 -0.4370584 :EIG00036: -0.4338206 -0.4214643 -0.4150759 -0.4123259 -0.4095069 :EIG00041: -0.4072617 -0.3813878 -0.3613140 -0.3586869 0.2400189 :EIG00046: 0.2598044 0.2707417 0.2765160 0.3163067 0.3192667 :EIG00051: 0.3225851 0.3490345 0.3503301 0.3521355 0.3617460 :EIG00056: 0.3690255 0.3768633 0.3775957 0.3837172 0.3847394 :EIG00061: 0.3890024 0.3955452 0.4069088 0.4268225 0.4323825 :EIG00066: 0.4506105 0.4594166 0.4722083 0.4788176 0.4810495 :EIG00071: 0.4988779 0.5094783 0.5147862 0.5163044 0.5196485 :EIG00076: 0.5271570 0.5412555 0.5505256 0.5530112 0.5584505 :EIG00081: 0.7171166 0.7286910 0.7309237 0.7435429 0.8044352 :EIG00086: 0.8047915 0.8208542 0.8294807 0.8368553 0.8403821 :EIG00091: 0.8506054 0.8517332 0.8999661 0.9051427 0.9069590 :EIG00096: 0.9136806 0.9151370 0.9201437 0.9217744 0.9252158 :EIG00101: 0.9291525 0.9309983 0.9320391 0.9330833 0.9341286 :EIG00106: 0.9373820 0.9387152 0.9388145 0.9393767 0.9406074 :EIG00111: 0.9432458 0.9444241 0.9454626 0.9481729 0.9486247 :EIG00116: 0.9499486 0.9513896 0.9527203 0.9547162 0.9553525 :EIG00121: 0.9561133 0.9590696 0.9596531 0.9621368 0.9710876 :EIG00126: 0.9937564 1.0072366 1.0137381 1.0160022 1.0207247 :EIG00131: 1.0486454 1.0757640 1.0829936 1.0982414 1.0992411 :EIG00136: 1.1002748 1.1064267 1.1133835 1.1190887 1.1341371 :EIG00141: 1.1368169 1.1606413 1.1944200 1.1991615 1.2131392 :EIG00146: 1.2257031 1.2283632 1.2356066 1.2440964 1.3783319 :EIG00151: 1.4538406 1.4624946 1.5237405 1.5531733 1.5910440 :EIG00156: 1.6539005 1.6833392 1.6872881 1.6936208 1.7096585 :EIG00161: 1.7201136 1.7325426 1.7492322 1.7607430 1.7721031 :EIG00166: 1.7729911 1.7886866 1.8136528 1.8147266 1.8312735 :EIG00171: 1.8375838 1.8764905 1.8909640 1.9086180 1.9132115 :EIG00176: 1.9480135 1.9626964 1.9673338 1.9979925 2.0056793 :EIG00181: 2.0506808 2.0674117 2.0757623 2.1087226 2.1123427 :EIG00186: 2.1399534 2.1451757 2.1517838 2.1595823 2.2357764 :EIG00191: 2.2456634 2.2484940 2.2676432 2.2740163 2.2902271 :EIG00196: 2.3013211 2.3063165 2.3248717 2.3275328 2.4013290 :EIG00201: 2.4089746 2.4188589 2.4373551 2.4658294 2.4814170 :EIG00206: 2.4942553 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4097 0.0330 1.9981 1.9986 1.9984 0.5213 0.4247 0.5004 0.3745 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3665 2.3591 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11389 -1.22364 0.18917 -1.30306 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4338 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92153 9.28307 1.90333 3.01820 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641842 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8931 0.4085 0.0114 0.6076 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40728 -0.22511 -0.75758 3.16486 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636567 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8930 0.4116 0.0114 0.6100 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48042 -0.60861 -1.50289 1.02247 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.925992 :SUM : SUM OF EIGENVALUES = -85.007326861 :XSUM : SUM OF EIGENVALUES = -118.379278709 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.102314003 Phidc= 30.4957697573 Eimp-TrlogGimp= -2.89495507547 Tr(Sigma*G)/2-Phidc= -19.3934557543 = 16.8345890463 sum_i Sigma_oo(i)*n(i)/2= 17.4440950759 *n/2= 17.5216297445 :EORB -5.70157132884 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076999249 Ry :2S 001: 2S -43.154892138 Ry :2PP001: 2P* -36.189573604 Ry :2P 001: 2P -35.667915919 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.497387203 0.303621602 -0.393964405 0.000000000 :1S 002: 1S -2844.592445717 Ry :2S 002: 2S -451.578066344 Ry :2PP002: 2P* -425.792172200 Ry :2P 002: 2P -395.426896613 Ry :3S 002: 3S -95.583449995 Ry :3PP002: 3P* -84.717465145 Ry :3P 002: 3P -78.798986436 Ry :3DD002: 3D* -59.777166101 Ry :3D 002: 3D -58.511011594 Ry :4S 002: 4S -18.288265355 Ry :4PP002: 4P* -14.291331291 Ry :4P 002: 4P -13.033421571 Ry :4DD002: 4D* -6.484664855 Ry :4D 002: 4D -6.266493539 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.407933658 31.263701268 -16.622356902 0.000000000 :1S 003: 1S -36.456914481 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.152636168 -15.822790290 -28.334997675 -25.304281808 :1S 004: 1S -36.455189334 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215370 0.000000 9866.114074 9983.329444 :RTO002: 2 491.754052 0.000000 537553.463724 538045.217776 :RTO003: 3 14.967706 0.000000 304.062643 319.030349 :RTO004: 4 14.962465 0.000000 304.064453 319.026918 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2429321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315298 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228782 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418417 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92047 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3198275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320833 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228133 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418879 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366293 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005210 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000608 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000504 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000714 :DIS : CHARGE DISTANCE ( 0.0005210 for atom 1 spin 1) 0.0001550 :BIG check (qbig,qrms,qtot) 0.174D-03 0.170D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51013 DISTAN 1.035E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.617E-04 % Step History 1 3.0767E-02 9.3966E-01 4.3474E-02 1.0000E+00 2 3.3333E-02 1.1408E+00 4.3870E-02 1.0000E+00 3 3.2353E-02 1.0048E+00 4.0642E-02 1.0000E+00 4 3.1665E-02 1.3692E+00 4.4155E-02 1.0000E+00 5 2.6580E-02 9.1286E-01 3.0347E-02 1.0000E+00 6 2.5264E-02 5.4902E-01 3.3554E-02 1.0000E+00 7 3.0431E-02 9.4495E-01 6.0179E-02 1.0000E+00 8 3.4447E-02 9.4495E-01 5.4605E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 118 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.586033E-01 0.000000E+00 7.753587E-03 6.180937E+00 6.697164E+00 0.000000E+00 2 -2.109661E-02 0.000000E+00 7.891025E-02 1.771380E+00 1.590658E+00 0.000000E+00 3 1.116129E-03 0.000000E+00 7.204248E-02 4.166011E-02 4.362139E-02 0.000000E+00 4 -5.441977E-05 0.000000E+00 7.258405E-02 4.386105E-03 5.476233E-03 0.000000E+00 5 -3.298565E-06 1.221697E-06 3.514599E-02 1.343059E-03 1.348873E-03 0.000000E+00 6 -3.298565E-06 -1.221697E-06 2.377660E-02 1.835684E-04 1.865747E-05 0.000000E+00 7 4.621786E-06 0.000000E+00 2.507106E-02 8.928409E-05 1.823802E-04 0.000000E+00 8 1.547807E-06 0.000000E+00 2.328397E-02 2.040375E-05 9.863967E-05 0.000000E+00 :INFO : / 0.620D+01 0.172D+02 :INFO : Ratio Explained 5.468E-07 Expected diagonalization 4.2825E+00 2.5000E-04 :INFO : Singular value 6.757E+00 Weight 1.000E+00 Projections 7.798E-04 -9.705E-04 :INFO : Singular value 1.579E+00 Weight 1.000E+00 Projections 8.989E-05 1.326E-03 :INFO : Singular value 4.363E-02 Weight 1.000E+00 Projections -5.071E-03 3.691E-03 :INFO : Singular value 5.493E-03 Weight 9.979E-01 Projections 1.725E-03 -1.140E-03 :INFO : Singular value 1.344E-03 Weight 9.665E-01 Projections 4.462E-03 -5.925E-03 :INFO : Singular value 1.842E-04 Weight 3.518E-01 Projections 1.665E-03 9.250E-04 :INFO : Singular value 9.769E-05 Weight 1.325E-01 Projections 7.150E-04 6.303E-04 :INFO : Singular value 1.864E-05 Weight 5.526E-03 Projections -1.221E-03 6.990E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 21.85 4.029E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 53.22 4.120E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.27 :INFO : Bounds 0.306D-01 0.200D+00 0.347D+01 0.306D-01 :DIRM : MEMORY 8/8 RESCALE 6.02 RED 1.364 PRED 0.055 NEXT 0.043 COND 8.42E-01 :INFOA : Angle MSEC to MSR1 Full 14.45 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.742E-05 |PRATT|= 2.811E-03 ANGLE= 15.4 DEGREES :DIRQ : |MSR1|= 3.939E-05 |PRATT|= 1.324E-03 ANGLE= 75.7 DEGREES :DIR : |MSR1|= 6.964E-05 |PRATT|= 3.107E-03 ANGLE= 38.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.031 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3198722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320773 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228187 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418844 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366258 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77541078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.792 -0.671 -5.753 0.000 partial forces :FOR003: 3.ATOM 22.985 -22.498 4.705 0.000 partial forces :FOR004: 4.ATOM 21.760 11.144 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.753 0.000 -0.671 partial forces :FCA003: 3.ATOM 4.705 0.000 -22.498 partial forces :FCA004: 4.ATOM 11.144 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753083200 0.000000000 -0.670831781 partial forces :FGL003: 3.ATOM 4.704729118 0.000000000 -22.498183165 partial forces :FGL004: 4.ATOM 11.144341834 14.554733884 11.724393892 partial forces ------- LaVO3.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99749 *10**21 V / m**2 V20 TOT/SRF= -1.13904 -0.02557 V22 TOT/SRF= 0.46282 0.00617 V22M TOT/SRF= -1.25690 -0.04716 V21 TOT/SRF= -0.42965 -0.00652 V21M TOT/SRF= -0.54968 -0.00487 1.12044 -1.25690 -0.42965 1.99749 0.00000 0.00000 -1.25690 0.19481 -0.54968 0.00000 -0.23344 0.00000 -0.42965 -0.54968 -1.31525 0.00000 0.00000 -1.76405 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76627 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28850E+00 :EFG002: EFG = -11.41548 *10**21 V / m**2 V20 TOT/SRF= 2.61627 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29676 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92793 9.29676 0.00000 -11.41548 0.00000 0.00000 9.29676 1.90693 0.00000 0.00000 8.39447 0.00000 0.00000 0.00000 3.02100 0.00000 0.00000 3.02100 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96523 *10**21 V / m**2 V20 TOT/SRF= 3.43399 0.62773 V22 TOT/SRF= -0.70766 0.09526 V22M TOT/SRF= -0.30509 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69028 -0.30509 0.00000 -2.75324 0.00000 0.00000 -0.30509 -1.27495 0.00000 0.00000 -1.21198 0.00000 0.00000 0.00000 3.96523 0.00000 0.00000 3.96523 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38869 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81035 *10**21 V / m**2 V20 TOT/SRF= 1.06718 0.16535 V22 TOT/SRF= 1.30194 0.27922 V22M TOT/SRF= -0.52998 0.06379 V21 TOT/SRF= -2.82696 -0.53493 V21M TOT/SRF= -0.81824 0.01567 0.68580 -0.52998 -2.82696 3.81035 0.00000 0.00000 -0.52998 -1.91808 -0.81824 0.00000 -2.84697 0.00000 -2.82696 -0.81824 1.23228 0.00000 0.00000 -0.96338 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49434 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.464838814 -0.973281307 -5.377470294 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.842550111 -53.766872980 21.328009125 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.758023428 26.969127649 42.894051948 37.031553652 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187553E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187553E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233156E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233156E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192395E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192395E-03 :DEN : DENSITY INTEGRAL = -30184.32697913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89887 v5,v5c,v5x -1.82709 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22121 -0.29032 -0.93089 v5,v5c,v5x -1.22121 -0.29032 -0.93089 :VZERX:v0,v0c,v0x -1.87917 -0.96768 -0.91149 v5,v5c,v5x -1.87917 -0.96768 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 180 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228484 -4.0226530 -4.0224766 -4.0222950 -2.1128767 :EIG00006: -2.1119590 -2.1118615 -2.1106870 -2.1008309 -2.1005930 :EIG00011: -2.0997454 -2.0995037 -2.0968972 -2.0963416 -2.0952976 :EIG00016: -2.0949952 -1.6363976 -1.6317588 -1.6276788 -1.6244020 :EIG00021: -0.7223281 -0.6818213 -0.6774781 -0.6646612 -0.6567343 :EIG00026: -0.6532336 -0.6304247 -0.6301275 -0.6256485 -0.6223960 :EIG00031: -0.6103533 -0.6081031 -0.4457044 -0.4410398 -0.4370545 :EIG00036: -0.4338167 -0.4214600 -0.4150722 -0.4123222 -0.4095032 :EIG00041: -0.4072584 -0.3813850 -0.3613111 -0.3586840 0.2400171 :EIG00046: 0.2598026 0.2707409 0.2765140 0.3163042 0.3192643 :EIG00051: 0.3225826 0.3490335 0.3503293 0.3521343 0.3617451 :EIG00056: 0.3690247 0.3768624 0.3775944 0.3837158 0.3847380 :EIG00061: 0.3890013 0.3955441 0.4069079 0.4268212 0.4323804 :EIG00066: 0.4506094 0.4594155 0.4722072 0.4788166 0.4810484 :EIG00071: 0.4988768 0.5094772 0.5147850 0.5163029 0.5196468 :EIG00076: 0.5271558 0.5412542 0.5505241 0.5530095 0.5584488 :EIG00081: 0.7171135 0.7286883 0.7309209 0.7435399 0.8044325 :EIG00086: 0.8047884 0.8208510 0.8294778 0.8368522 0.8403791 :EIG00091: 0.8506027 0.8517303 0.8999643 0.9051394 0.9069574 :EIG00096: 0.9136836 0.9151396 0.9201494 0.9217796 0.9252212 :EIG00101: 0.9291565 0.9310021 0.9320419 0.9330889 0.9341345 :EIG00106: 0.9373878 0.9387202 0.9388198 0.9393823 0.9406132 :EIG00111: 0.9432499 0.9444298 0.9454683 0.9481786 0.9486303 :EIG00116: 0.9499544 0.9513950 0.9527263 0.9547218 0.9553583 :EIG00121: 0.9561190 0.9590749 0.9596587 0.9621426 0.9710921 :EIG00126: 0.9937598 1.0072339 1.0137403 1.0160050 1.0207267 :EIG00131: 1.0486481 1.0757635 1.0829944 1.0982411 1.0992410 :EIG00136: 1.1002749 1.1064276 1.1133847 1.1190904 1.1341362 :EIG00141: 1.1368173 1.1606429 1.1944231 1.1991647 1.2131413 :EIG00146: 1.2257051 1.2283654 1.2356088 1.2440994 1.3783325 :EIG00151: 1.4538414 1.4624958 1.5237416 1.5531740 1.5910448 :EIG00156: 1.6538997 1.6833396 1.6872889 1.6936217 1.7096583 :EIG00161: 1.7201133 1.7325436 1.7492334 1.7607427 1.7721019 :EIG00166: 1.7729912 1.7886866 1.8136536 1.8147269 1.8312735 :EIG00171: 1.8375843 1.8764909 1.8909645 1.9086187 1.9132113 :EIG00176: 1.9480144 1.9626965 1.9673341 1.9979931 2.0056797 :EIG00181: 2.0506811 2.0674119 2.0757632 2.1087228 2.1123427 :EIG00186: 2.1399552 2.1451758 2.1517842 2.1595830 2.2357777 :EIG00191: 2.2456647 2.2484949 2.2676438 2.2740173 2.2902281 :EIG00196: 2.3013217 2.3063173 2.3248723 2.3275339 2.4013294 :EIG00201: 2.4089749 2.4188594 2.4373553 2.4658307 2.4814171 :EIG00206: 2.4942559 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4097 0.0330 1.9981 1.9986 1.9984 0.5213 0.4247 0.5004 0.3745 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3479 0.1517 0.3665 2.3592 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11385 -1.22359 0.18917 -1.30302 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4584 0.3629 0.4338 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92157 9.28310 1.90336 3.01821 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641856 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8931 0.4085 0.0114 0.6076 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40734 -0.22510 -0.75767 3.16501 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636581 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8930 0.4116 0.0114 0.6100 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48045 -0.60860 -1.50296 1.02251 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.926054 :SUM : SUM OF EIGENVALUES = -85.007441534 :XSUM : SUM OF EIGENVALUES = -118.379568404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.102314003 Phidc= 30.4957697573 Eimp-TrlogGimp= -2.89495507547 Tr(Sigma*G)/2-Phidc= -19.3934557543 = 16.8345890463 sum_i Sigma_oo(i)*n(i)/2= 17.4440950759 *n/2= 17.5216297445 :EORB -5.70157132884 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077003202 Ry :2S 001: 2S -43.154896952 Ry :2PP001: 2P* -36.189578325 Ry :2P 001: 2P -35.667920647 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.485060666 0.302803816 -0.378937592 0.000000000 :1S 002: 1S -2844.592436231 Ry :2S 002: 2S -451.578057273 Ry :2PP002: 2P* -425.792163057 Ry :2P 002: 2P -395.426887497 Ry :3S 002: 3S -95.583441534 Ry :3PP002: 3P* -84.717456651 Ry :3P 002: 3P -78.798977980 Ry :3DD002: 3D* -59.777157559 Ry :3D 002: 3D -58.511003064 Ry :4S 002: 4S -18.288257928 Ry :4PP002: 4P* -14.291323916 Ry :4P 002: 4P -13.033414264 Ry :4DD002: 4D* -6.484657712 Ry :4D 002: 4D -6.266486422 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.409502309 31.265500663 -16.622313980 0.000000000 :1S 003: 1S -36.456919099 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.154583418 -15.823477368 -28.336498992 -25.305337879 :1S 004: 1S -36.455193842 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215217 0.000000 9866.114063 9983.329279 :RTO002: 2 491.761551 0.000000 537553.463483 538045.225034 :RTO003: 3 14.967796 0.000000 304.062647 319.030442 :RTO004: 4 14.962550 0.000000 304.064456 319.027005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2428901 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228357 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418557 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365808 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92050 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3198722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320773 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228187 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418844 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000387 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000305 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000506 :DIS : CHARGE DISTANCE ( 0.0005024 for atom 1 spin 1) 0.0001345 :BIG check (qbig,qrms,qtot) 0.167D-03 0.161D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51014 DISTAN 1.002E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.466E-04 % Step History 1 3.3333E-02 1.1408E+00 4.3870E-02 1.0000E+00 2 3.2353E-02 1.0048E+00 4.0642E-02 1.0000E+00 3 3.1665E-02 1.3692E+00 4.4155E-02 1.0000E+00 4 2.6580E-02 9.1286E-01 3.0347E-02 1.0000E+00 5 2.5264E-02 5.4902E-01 3.3554E-02 1.0000E+00 6 3.0431E-02 9.4495E-01 6.0179E-02 1.0000E+00 7 3.4447E-02 1.3641E+00 5.4605E-02 1.0000E+00 8 3.0617E-02 1.3641E+00 4.3267E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 119 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 6.273943E-01 0.000000E+00 9.086226E-03 6.446719E+00 7.090445E+00 0.000000E+00 2 -8.909532E-02 0.000000E+00 5.723396E-02 1.068861E+00 9.417885E-01 0.000000E+00 3 1.055596E-02 0.000000E+00 5.815301E-02 4.647254E-01 4.951509E-01 0.000000E+00 4 -1.182868E-04 0.000000E+00 2.703842E-02 1.750400E-02 1.882989E-02 0.000000E+00 5 1.109273E-05 0.000000E+00 1.508200E-02 1.840297E-03 2.161375E-03 0.000000E+00 6 -4.854578E-06 0.000000E+00 1.230751E-02 7.455902E-05 3.223922E-05 0.000000E+00 7 5.823867E-08 0.000000E+00 9.930006E-03 2.885936E-05 8.036411E-05 0.000000E+00 8 1.291952E-06 0.000000E+00 3.599131E-01 2.470931E-04 2.559821E-04 0.000000E+00 :INFO : / 0.507D+01 0.103D+02 :INFO : Ratio Explained 7.900E-07 Expected diagonalization 3.5340E+00 2.5000E-04 :INFO : Singular value 7.177E+00 Weight 1.000E+00 Projections 6.609E-04 -9.385E-04 :INFO : Singular value 9.386E-01 Weight 1.000E+00 Projections -4.924E-03 -1.537E-03 :INFO : Singular value 4.914E-01 Weight 1.000E+00 Projections 1.937E-03 -2.987E-04 :INFO : Singular value 1.882E-02 Weight 9.998E-01 Projections 3.571E-03 -3.524E-03 :INFO : Singular value 2.166E-03 Weight 9.869E-01 Projections 1.074E-03 -4.547E-03 :INFO : Singular value 2.557E-04 Weight 5.113E-01 Projections 1.207E-03 2.729E-03 :INFO : Singular value 8.037E-05 Weight 9.366E-02 Projections -7.986E-04 7.518E-04 :INFO : Singular value 3.219E-05 Weight 1.631E-02 Projections -1.389E-06 6.763E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 22.86 1.325E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 94.97 5.096E+00 :INFOA : Angle MSEC to MSR1 Cauchy -0.42 :INFO : Bounds 0.293D-01 0.200D+00 0.292D+01 0.293D-01 :DIRM : MEMORY 8/8 RESCALE 5.84 RED 0.966 PRED 0.043 NEXT 0.051 COND 8.90E-01 :INFOA : Angle MSEC to MSR1 Full 4.70 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.355E-05 |PRATT|= 2.639E-03 ANGLE= 9.5 DEGREES :DIRQ : |MSR1|= 2.400E-05 |PRATT|= 1.269E-03 ANGLE= 50.4 DEGREES :DIR : |MSR1|= 5.868E-05 |PRATT|= 2.928E-03 ANGLE= 22.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.029 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3199218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228145 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418839 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366250 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77536502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.795 -0.670 -5.756 0.000 partial forces :FOR003: 3.ATOM 22.988 -22.501 4.706 0.000 partial forces :FOR004: 4.ATOM 21.764 11.146 14.558 11.726 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.756 0.000 -0.670 partial forces :FCA003: 3.ATOM 4.706 0.000 -22.501 partial forces :FCA004: 4.ATOM 11.146 14.558 11.726 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756407886 0.000000000 -0.670477491 partial forces :FGL003: 3.ATOM 4.705695145 0.000000000 -22.501372317 partial forces :FGL004: 4.ATOM 11.145650281 14.557552956 11.726215773 partial forces ------- LaVO3.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99755 *10**21 V / m**2 V20 TOT/SRF= -1.13907 -0.02556 V22 TOT/SRF= 0.46282 0.00617 V22M TOT/SRF= -1.25695 -0.04716 V21 TOT/SRF= -0.42966 -0.00652 V21M TOT/SRF= -0.54968 -0.00487 1.12047 -1.25695 -0.42966 1.99755 0.00000 0.00000 -1.25695 0.19482 -0.54968 0.00000 -0.23346 0.00000 -0.42966 -0.54968 -1.31529 0.00000 0.00000 -1.76409 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76625 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41547 *10**21 V / m**2 V20 TOT/SRF= 2.61625 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29676 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92792 9.29676 0.00000 -11.41547 0.00000 0.00000 9.29676 1.90693 0.00000 0.00000 8.39449 0.00000 0.00000 0.00000 3.02099 0.00000 0.00000 3.02099 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96525 *10**21 V / m**2 V20 TOT/SRF= 3.43401 0.62773 V22 TOT/SRF= -0.70770 0.09526 V22M TOT/SRF= -0.30511 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69032 -0.30511 0.00000 -2.75329 0.00000 0.00000 -0.30511 -1.27493 0.00000 0.00000 -1.21196 0.00000 0.00000 0.00000 3.96525 0.00000 0.00000 3.96525 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38871 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81039 *10**21 V / m**2 V20 TOT/SRF= 1.06719 0.16535 V22 TOT/SRF= 1.30195 0.27922 V22M TOT/SRF= -0.53000 0.06379 V21 TOT/SRF= -2.82700 -0.53493 V21M TOT/SRF= -0.81825 0.01567 0.68581 -0.53000 -2.82700 3.81039 0.00000 0.00000 -0.53000 -1.91809 -0.81825 0.00000 -2.84701 0.00000 -2.82700 -0.81825 1.23228 0.00000 0.00000 -0.96338 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49434 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.458813412 -0.975883352 -5.370874747 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.839322231 -53.763784373 21.327041193 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.754783830 26.968326936 42.891500065 37.029602455 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457098E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457098E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187567E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187567E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233182E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233182E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192421E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192421E-03 :DEN : DENSITY INTEGRAL = -30184.32638002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29032 -0.29032 :VZERO:v0,v0c,v0x -1.82709 -0.92823 -0.89887 v5,v5c,v5x -1.82709 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22121 -0.29032 -0.93089 v5,v5c,v5x -1.22121 -0.29032 -0.93089 :VZERX:v0,v0c,v0x -1.87917 -0.96768 -0.91149 v5,v5c,v5x -1.87917 -0.96768 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 192 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228515 -4.0226560 -4.0224797 -4.0222981 -2.1128795 :EIG00006: -2.1119619 -2.1118644 -2.1106898 -2.1008337 -2.1005958 :EIG00011: -2.0997482 -2.0995065 -2.0968999 -2.0963443 -2.0953004 :EIG00016: -2.0949979 -1.6363981 -1.6317593 -1.6276794 -1.6244025 :EIG00021: -0.7223274 -0.6818204 -0.6774772 -0.6646603 -0.6567334 :EIG00026: -0.6532327 -0.6304239 -0.6301266 -0.6256475 -0.6223951 :EIG00031: -0.6103522 -0.6081022 -0.4457044 -0.4410398 -0.4370546 :EIG00036: -0.4338168 -0.4214602 -0.4150723 -0.4123223 -0.4095033 :EIG00041: -0.4072584 -0.3813849 -0.3613111 -0.3586840 0.2400179 :EIG00046: 0.2598032 0.2707416 0.2765146 0.3163044 0.3192644 :EIG00051: 0.3225828 0.3490343 0.3503301 0.3521351 0.3617457 :EIG00056: 0.3690253 0.3768630 0.3775951 0.3837165 0.3847388 :EIG00061: 0.3890019 0.3955449 0.4069087 0.4268220 0.4323814 :EIG00066: 0.4506103 0.4594166 0.4722082 0.4788177 0.4810494 :EIG00071: 0.4988779 0.5094782 0.5147860 0.5163038 0.5196477 :EIG00076: 0.5271566 0.5412552 0.5505251 0.5530105 0.5584498 :EIG00081: 0.7171120 0.7286867 0.7309193 0.7435383 0.8044310 :EIG00086: 0.8047867 0.8208495 0.8294761 0.8368504 0.8403773 :EIG00091: 0.8506011 0.8517286 0.8999627 0.9051374 0.9069557 :EIG00096: 0.9136831 0.9151388 0.9201483 0.9217785 0.9252202 :EIG00101: 0.9291553 0.9310009 0.9320407 0.9330878 0.9341333 :EIG00106: 0.9373866 0.9387191 0.9388186 0.9393811 0.9406121 :EIG00111: 0.9432486 0.9444285 0.9454671 0.9481774 0.9486291 :EIG00116: 0.9499533 0.9513939 0.9527251 0.9547207 0.9553571 :EIG00121: 0.9561178 0.9590738 0.9596577 0.9621415 0.9710915 :EIG00126: 0.9937596 1.0072324 1.0137406 1.0160050 1.0207270 :EIG00131: 1.0486485 1.0757626 1.0829947 1.0982406 1.0992406 :EIG00136: 1.1002746 1.1064276 1.1133847 1.1190906 1.1341355 :EIG00141: 1.1368170 1.1606428 1.1944234 1.1991650 1.2131417 :EIG00146: 1.2257055 1.2283656 1.2356091 1.2440996 1.3783331 :EIG00151: 1.4538421 1.4624965 1.5237421 1.5531746 1.5910454 :EIG00156: 1.6538999 1.6833401 1.6872895 1.6936223 1.7096588 :EIG00161: 1.7201137 1.7325443 1.7492339 1.7607432 1.7721024 :EIG00166: 1.7729916 1.7886870 1.8136541 1.8147275 1.8312739 :EIG00171: 1.8375847 1.8764914 1.8909649 1.9086191 1.9132116 :EIG00176: 1.9480149 1.9626970 1.9673347 1.9979939 2.0056804 :EIG00181: 2.0506815 2.0674123 2.0757638 2.1087231 2.1123428 :EIG00186: 2.1399556 2.1451759 2.1517845 2.1595833 2.2357781 :EIG00191: 2.2456651 2.2484954 2.2676443 2.2740178 2.2902285 :EIG00196: 2.3013223 2.3063179 2.3248730 2.3275345 2.4013300 :EIG00201: 2.4089755 2.4188599 2.4373558 2.4658313 2.4814178 :EIG00206: 2.4942564 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4094 0.0330 1.9981 1.9986 1.9984 0.5213 0.4248 0.4993 0.3746 0.5893 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3480 0.1517 0.3668 2.3588 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.13214 -1.25002 0.19392 -1.32606 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4552 0.2946 0.4583 0.3629 0.4338 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92173 9.28282 1.90319 3.01854 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3932 3.8931 0.4084 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40656 -0.22468 -0.75825 3.16481 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636561 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8930 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48045 -0.60818 -1.50294 1.02249 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.924661 :SUM : SUM OF EIGENVALUES = -85.008628313 :XSUM : SUM OF EIGENVALUES = -118.373046208 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1020450591 Phidc= 30.5108458376 Eimp-TrlogGimp= -2.93300347231 Tr(Sigma*G)/2-Phidc= -19.4088007784 = 16.8342671601 sum_i Sigma_oo(i)*n(i)/2= 17.4433171867 *n/2= 17.5299566591 :EORB -5.70608268312 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077006622 Ry :2S 001: 2S -43.154901336 Ry :2PP001: 2P* -36.189582625 Ry :2P 001: 2P -35.667924953 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.489833078 0.304968781 -0.383315128 0.000000000 :1S 002: 1S -2844.592439048 Ry :2S 002: 2S -451.578060045 Ry :2PP002: 2P* -425.792165841 Ry :2P 002: 2P -395.426890277 Ry :3S 002: 3S -95.583444133 Ry :3PP002: 3P* -84.717459260 Ry :3P 002: 3P -78.798980574 Ry :3DD002: 3D* -59.777160186 Ry :3D 002: 3D -58.511005686 Ry :4S 002: 4S -18.288259938 Ry :4PP002: 4P* -14.291325888 Ry :4P 002: 4P -13.033416189 Ry :4DD002: 4D* -6.484659531 Ry :4D 002: 4D -6.266488223 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.409587471 31.265716220 -16.622089945 0.000000000 :1S 003: 1S -36.456917556 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.154725476 -15.823796427 -28.336573274 -25.305286221 :1S 004: 1S -36.455192842 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846926 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215531 0.000000 9866.114052 9983.329583 :RTO002: 2 491.762554 0.000000 537553.463594 538045.226148 :RTO003: 3 14.967745 0.000000 304.062645 319.030390 :RTO004: 4 14.962513 0.000000 304.064455 319.026968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2428249 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5312341 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418405 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91908 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3199218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228145 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418839 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000570 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000470 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000743 :DIS : CHARGE DISTANCE ( 0.0007957 for atom 1 spin 1) 0.0002097 :BIG check (qbig,qrms,qtot) 0.265D-03 0.255D-03 0.210D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51015 DISTAN 1.558E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.257E-03 % Step History 1 3.2353E-02 1.0048E+00 4.0642E-02 1.0000E+00 2 3.1665E-02 1.3692E+00 4.4155E-02 1.0000E+00 3 2.6580E-02 9.1286E-01 3.0347E-02 1.0000E+00 4 2.5264E-02 5.4902E-01 3.3554E-02 1.0000E+00 5 3.0431E-02 9.4495E-01 6.0179E-02 1.0000E+00 6 3.4447E-02 1.3641E+00 5.4605E-02 1.0000E+00 7 3.0617E-02 9.6571E-01 4.3267E-02 1.0000E+00 8 2.9265E-02 9.6571E-01 5.1388E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 120 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.170736E-02 0.000000E+00 1.690976E-02 7.545192E+00 7.570529E+00 0.000000E+00 2 -9.609976E-03 0.000000E+00 1.686925E-02 4.522892E-01 4.586498E-01 0.000000E+00 3 2.818907E-05 0.000000E+00 1.112371E-02 1.725914E-03 2.128893E-03 0.000000E+00 4 -9.894304E-06 0.000000E+00 4.604222E-03 5.635812E-04 5.730493E-04 0.000000E+00 5 1.359884E-07 5.436174E-06 1.238155E-03 1.411100E-04 1.414910E-04 0.000000E+00 6 1.359884E-07 -5.436174E-06 -1.029906E-03 5.323581E-05 5.576931E-05 0.000000E+00 7 5.263814E-07 0.000000E+00 -1.327787E-02 9.428732E-06 1.024561E-05 0.000000E+00 8 -1.018683E-07 0.000000E+00 -4.320958E-03 2.558524E-05 2.796325E-05 0.000000E+00 :INFO : / 0.418D+02 0.181D+03 :INFO : Ratio Explained 4.469E-07 Expected diagonalization 2.5843E+00 2.5000E-04 :INFO : Singular value 7.571E+00 Weight 1.000E+00 Projections 1.777E-03 -2.291E-03 :INFO : Singular value 4.597E-01 Weight 1.000E+00 Projections 3.160E-03 1.478E-03 :INFO : Singular value 2.138E-03 Weight 9.865E-01 Projections 3.188E-04 -3.037E-03 :INFO : Singular value 5.718E-04 Weight 8.395E-01 Projections 1.122E-03 2.679E-03 :INFO : Singular value 1.433E-04 Weight 2.473E-01 Projections 8.182E-04 -1.243E-03 :INFO : Singular value 5.514E-05 Weight 4.638E-02 Projections 1.086E-03 -7.102E-05 :INFO : Singular value 2.789E-05 Weight 1.229E-02 Projections -2.886E-03 9.724E-05 :INFO : Singular value 1.022E-05 Weight 1.667E-03 Projections 8.422E-04 8.609E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 9.72 1.565E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 150.13 3.338E+02 :INFOA : Angle MSEC to MSR1 Cauchy -0.78 :INFO : Bounds 0.216D-01 0.200D+00 0.746D+01 0.216D-01 :DIRM : MEMORY 8/8 RESCALE 6.26 RED 2.054 PRED 0.051 NEXT 0.020 COND 9.46E-01 :INFOA : Angle MSEC to MSR1 Full 0.53 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.621E-04 |PRATT|= 4.398E-03 ANGLE= 19.8 DEGREES :DIRQ : |MSR1|= 8.858E-05 |PRATT|= 4.602E-03 ANGLE= 76.0 DEGREES :DIR : |MSR1|= 2.766E-04 |PRATT|= 6.366E-03 ANGLE= 47.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.022 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3200925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228208 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418736 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78103600 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.793 -0.671 -5.754 0.000 partial forces :FOR003: 3.ATOM 22.985 -22.498 4.705 0.000 partial forces :FOR004: 4.ATOM 21.760 11.145 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.754 0.000 -0.671 partial forces :FCA003: 3.ATOM 4.705 0.000 -22.498 partial forces :FCA004: 4.ATOM 11.145 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.754189875 0.000000000 -0.670914571 partial forces :FGL003: 3.ATOM 4.704951248 0.000000000 -22.498068153 partial forces :FGL004: 4.ATOM 11.144530509 14.554926791 11.724316234 partial forces ------- LaVO3.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99754 *10**21 V / m**2 V20 TOT/SRF= -1.13907 -0.02556 V22 TOT/SRF= 0.46283 0.00617 V22M TOT/SRF= -1.25693 -0.04716 V21 TOT/SRF= -0.42966 -0.00652 V21M TOT/SRF= -0.54968 -0.00487 1.12047 -1.25693 -0.42966 1.99754 0.00000 0.00000 -1.25693 0.19481 -0.54968 0.00000 -0.23346 0.00000 -0.42966 -0.54968 -1.31528 0.00000 0.00000 -1.76408 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76625 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41544 *10**21 V / m**2 V20 TOT/SRF= 2.61626 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29672 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92793 9.29672 0.00000 -11.41544 0.00000 0.00000 9.29672 1.90693 0.00000 0.00000 8.39444 0.00000 0.00000 0.00000 3.02100 0.00000 0.00000 3.02100 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96554 *10**21 V / m**2 V20 TOT/SRF= 3.43425 0.62774 V22 TOT/SRF= -0.70766 0.09526 V22M TOT/SRF= -0.30510 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69043 -0.30510 0.00000 -2.75339 0.00000 0.00000 -0.30510 -1.27511 0.00000 0.00000 -1.21214 0.00000 0.00000 0.00000 3.96554 0.00000 0.00000 3.96554 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38866 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81067 *10**21 V / m**2 V20 TOT/SRF= 1.06725 0.16535 V22 TOT/SRF= 1.30206 0.27923 V22M TOT/SRF= -0.52997 0.06379 V21 TOT/SRF= -2.82721 -0.53494 V21M TOT/SRF= -0.81822 0.01567 0.68588 -0.52997 -2.82721 3.81067 0.00000 0.00000 -0.52997 -1.91823 -0.81822 0.00000 -2.84711 0.00000 -2.82721 -0.81822 1.23235 0.00000 0.00000 -0.96356 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49428 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.471423862 -0.975110560 -5.383831208 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.842100467 -53.767552082 21.325077479 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.759022309 26.970553076 42.894936285 37.031184008 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457097E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457097E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187601E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187601E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233216E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233216E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192463E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192463E-03 :DEN : DENSITY INTEGRAL = -30184.32844971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 197 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228624 -4.0226669 -4.0224906 -4.0223089 -2.1128896 :EIG00006: -2.1119719 -2.1118744 -2.1106999 -2.1008440 -2.1006061 :EIG00011: -2.0997585 -2.0995168 -2.0969103 -2.0963547 -2.0953107 :EIG00016: -2.0950083 -1.6363870 -1.6317481 -1.6276682 -1.6243913 :EIG00021: -0.7223265 -0.6818208 -0.6774775 -0.6646598 -0.6567337 :EIG00026: -0.6532329 -0.6304244 -0.6301274 -0.6256488 -0.6223962 :EIG00031: -0.6103542 -0.6081038 -0.4456959 -0.4410309 -0.4370453 :EIG00036: -0.4338073 -0.4214501 -0.4150634 -0.4123133 -0.4094944 :EIG00041: -0.4072502 -0.3813777 -0.3613038 -0.3586766 0.2400157 :EIG00046: 0.2598010 0.2707419 0.2765116 0.3163000 0.3192605 :EIG00051: 0.3225787 0.3490338 0.3503301 0.3521348 0.3617454 :EIG00056: 0.3690251 0.3768625 0.3775938 0.3837152 0.3847376 :EIG00061: 0.3890016 0.3955444 0.4069087 0.4268207 0.4323784 :EIG00066: 0.4506096 0.4594161 0.4722078 0.4788171 0.4810489 :EIG00071: 0.4988775 0.5094778 0.5147853 0.5163025 0.5196461 :EIG00076: 0.5271560 0.5412544 0.5505237 0.5530088 0.5584480 :EIG00081: 0.7171064 0.7286804 0.7309130 0.7435314 0.8044249 :EIG00086: 0.8047803 0.8208433 0.8294692 0.8368431 0.8403702 :EIG00091: 0.8505960 0.8517223 0.8999587 0.9051297 0.9069518 :EIG00096: 0.9136901 0.9151447 0.9201605 0.9217895 0.9252317 :EIG00101: 0.9291638 0.9310088 0.9320466 0.9330996 0.9341458 :EIG00106: 0.9373988 0.9387298 0.9388300 0.9393929 0.9406243 :EIG00111: 0.9432571 0.9444403 0.9454791 0.9481895 0.9486408 :EIG00116: 0.9499655 0.9514054 0.9527377 0.9547327 0.9553692 :EIG00121: 0.9561300 0.9590851 0.9596697 0.9621536 0.9711016 :EIG00126: 0.9937677 1.0072265 1.0137467 1.0160123 1.0207326 :EIG00131: 1.0486557 1.0757621 1.0829981 1.0982407 1.0992414 :EIG00136: 1.1002758 1.1064309 1.1133883 1.1190955 1.1341341 :EIG00141: 1.1368188 1.1606472 1.1944315 1.1991733 1.2131478 :EIG00146: 1.2257116 1.2283717 1.2356153 1.2441074 1.3783362 :EIG00151: 1.4538456 1.4625009 1.5237461 1.5531779 1.5910491 :EIG00156: 1.6538996 1.6833425 1.6872933 1.6936261 1.7096601 :EIG00161: 1.7201147 1.7325484 1.7492381 1.7607441 1.7721015 :EIG00166: 1.7729935 1.7886885 1.8136574 1.8147302 1.8312758 :EIG00171: 1.8375873 1.8764940 1.8909675 1.9086219 1.9132130 :EIG00176: 1.9480185 1.9626991 1.9673370 1.9979972 2.0056833 :EIG00181: 2.0506837 2.0674144 2.0757675 2.1087251 2.1123440 :EIG00186: 2.1399611 2.1451777 2.1517869 2.1595864 2.2357827 :EIG00191: 2.2456697 2.2484991 2.2676473 2.2740218 2.2902324 :EIG00196: 2.3013255 2.3063213 2.3248762 2.3275386 2.4013327 :EIG00201: 2.4089780 2.4188626 2.4373580 2.4658359 2.4814200 :EIG00206: 2.4942593 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4094 0.0330 1.9981 1.9986 1.9984 0.5213 0.4248 0.4993 0.3746 0.5893 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3483 0.1517 0.3667 2.3589 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.13215 -1.25004 0.19393 -1.32608 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4552 0.2946 0.4583 0.3629 0.4338 0.1554 0.4314 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92172 9.28280 1.90322 3.01850 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641865 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3932 3.8931 0.4083 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40670 -0.22466 -0.75846 3.16516 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636579 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8930 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48053 -0.60816 -1.50310 1.02257 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.924796 :SUM : SUM OF EIGENVALUES = -85.008709206 :XSUM : SUM OF EIGENVALUES = -118.373380220 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1020450591 Phidc= 30.5108458376 Eimp-TrlogGimp= -2.93300347231 Tr(Sigma*G)/2-Phidc= -19.4088007784 = 16.8342671601 sum_i Sigma_oo(i)*n(i)/2= 17.4433171867 *n/2= 17.5299566591 :EORB -5.70608268312 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077013694 Ry :2S 001: 2S -43.154912296 Ry :2PP001: 2P* -36.189593165 Ry :2P 001: 2P -35.667935523 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.479779485 0.304346087 -0.370893265 0.000000000 :1S 002: 1S -2844.592421836 Ry :2S 002: 2S -451.578043665 Ry :2PP002: 2P* -425.792149348 Ry :2P 002: 2P -395.426873830 Ry :3S 002: 3S -95.583428571 Ry :3PP002: 3P* -84.717443656 Ry :3P 002: 3P -78.798965016 Ry :3DD002: 3D* -59.777144527 Ry :3D 002: 3D -58.510990043 Ry :4S 002: 4S -18.288245367 Ry :4PP002: 4P* -14.291311365 Ry :4P 002: 4P -13.033401728 Ry :4DD002: 4D* -6.484645256 Ry :4D 002: 4D -6.266473976 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.412870925 31.270081872 -16.620872625 0.000000000 :1S 003: 1S -36.456926630 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.159194276 -15.825963205 -28.340140502 -25.307204476 :1S 004: 1S -36.455199651 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215558 0.000000 9866.113997 9983.329555 :RTO002: 2 491.759542 0.000000 537553.463288 538045.222830 :RTO003: 3 14.967887 0.000000 304.062653 319.030540 :RTO004: 4 14.962611 0.000000 304.064461 319.027073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2427265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5312782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228231 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418652 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365790 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91922 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3200925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228208 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418736 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007402 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000439 :DIS : CHARGE DISTANCE ( 0.0007402 for atom 1 spin 1) 0.0001755 :BIG check (qbig,qrms,qtot) 0.247D-03 0.235D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51019 DISTAN 1.411E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.241E-03 % Step History 1 3.1665E-02 1.3692E+00 4.4155E-02 1.0000E+00 2 2.6580E-02 9.1286E-01 3.0347E-02 1.0000E+00 3 2.5264E-02 5.4902E-01 3.3554E-02 1.0000E+00 4 3.0431E-02 9.4495E-01 6.0179E-02 1.0000E+00 5 3.4447E-02 1.3641E+00 5.4605E-02 1.0000E+00 6 3.0617E-02 9.6571E-01 4.3267E-02 1.0000E+00 7 2.9265E-02 2.0539E+00 5.1388E-02 1.0000E+00 8 2.1583E-02 2.0539E+00 2.0100E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 121 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 4.535177E-01 0.000000E+00 6.311462E-04 6.785319E+00 6.843484E+00 0.000000E+00 2 -1.234782E-02 0.000000E+00 -7.432260E-03 1.164171E+00 1.545843E+00 0.000000E+00 3 2.119792E-04 0.000000E+00 -1.337614E-02 4.887653E-02 5.029045E-02 0.000000E+00 4 -2.029124E-05 0.000000E+00 -1.712780E-02 1.202770E-03 1.298399E-03 0.000000E+00 5 1.022741E-06 0.000000E+00 -1.950601E-02 3.707903E-04 3.804643E-04 0.000000E+00 6 5.439016E-07 0.000000E+00 -1.884520E-02 3.841633E-05 3.871910E-05 0.000000E+00 7 -4.520729E-07 0.000000E+00 -1.206539E-02 1.428944E-05 7.555142E-06 0.000000E+00 8 -1.291319E-06 0.000000E+00 5.290831E-01 7.033126E-06 1.850433E-05 0.000000E+00 :INFO : / 0.496D+01 0.150D+02 :INFO : Ratio Explained 3.301E-07 Expected diagonalization 4.0610E+00 2.5000E-04 :INFO : Singular value 6.893E+00 Weight 1.000E+00 Projections 2.765E-03 -2.237E-03 :INFO : Singular value 1.559E+00 Weight 1.000E+00 Projections 6.330E-04 -2.135E-04 :INFO : Singular value 4.954E-02 Weight 1.000E+00 Projections 7.210E-04 -7.030E-04 :INFO : Singular value 1.299E-03 Weight 9.643E-01 Projections 1.199E-03 1.579E-03 :INFO : Singular value 3.816E-04 Weight 6.997E-01 Projections 1.119E-03 -1.848E-03 :INFO : Singular value 3.890E-05 Weight 2.363E-02 Projections -3.718E-04 -1.772E-04 :INFO : Singular value 1.843E-05 Weight 5.405E-03 Projections -2.975E-04 2.716E-05 :INFO : Singular value 7.518E-06 Weight 9.035E-04 Projections -6.989E-05 -2.681E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 40.95 9.735E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 5.34 1.213E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.81 :INFO : Bounds 0.187D-01 0.200D+00 0.741D+01 0.187D-01 :DIRM : MEMORY 8/8 RESCALE 5.71 RED 0.953 PRED 0.020 NEXT 0.020 COND 8.61E-01 :INFOA : Angle MSEC to MSR1 Full 1.50 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.523E-05 |PRATT|= 3.637E-03 ANGLE= 29.1 DEGREES :DIRQ : |MSR1|= 1.211E-05 |PRATT|= 4.544E-03 ANGLE= 126.0 DEGREES :DIR : |MSR1|= 2.798E-05 |PRATT|= 5.820E-03 ANGLE= 72.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.019 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3201074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320495 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228206 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418728 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78094330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.794 -0.671 -5.755 0.000 partial forces :FOR003: 3.ATOM 22.984 -22.497 4.704 0.000 partial forces :FOR004: 4.ATOM 21.760 11.145 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.755 0.000 -0.671 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.497 partial forces :FCA004: 4.ATOM 11.145 14.555 11.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.754724473 0.000000000 -0.670764473 partial forces :FGL003: 3.ATOM 4.704204854 0.000000000 -22.497470210 partial forces :FGL004: 4.ATOM 11.144589871 14.554795783 11.723979532 partial forces ------- LaVO3.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99748 *10**21 V / m**2 V20 TOT/SRF= -1.13904 -0.02556 V22 TOT/SRF= 0.46283 0.00617 V22M TOT/SRF= -1.25689 -0.04716 V21 TOT/SRF= -0.42965 -0.00652 V21M TOT/SRF= -0.54967 -0.00487 1.12045 -1.25689 -0.42965 1.99748 0.00000 0.00000 -1.25689 0.19480 -0.54967 0.00000 -0.23345 0.00000 -0.42965 -0.54967 -1.31525 0.00000 0.00000 -1.76404 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76626 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41544 *10**21 V / m**2 V20 TOT/SRF= 2.61626 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29672 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92793 9.29672 0.00000 -11.41544 0.00000 0.00000 9.29672 1.90693 0.00000 0.00000 8.39444 0.00000 0.00000 0.00000 3.02100 0.00000 0.00000 3.02100 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96556 *10**21 V / m**2 V20 TOT/SRF= 3.43428 0.62774 V22 TOT/SRF= -0.70765 0.09526 V22M TOT/SRF= -0.30509 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69043 -0.30509 0.00000 -2.75340 0.00000 0.00000 -0.30509 -1.27513 0.00000 0.00000 -1.21216 0.00000 0.00000 0.00000 3.96556 0.00000 0.00000 3.96556 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38866 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81070 *10**21 V / m**2 V20 TOT/SRF= 1.06725 0.16535 V22 TOT/SRF= 1.30207 0.27923 V22M TOT/SRF= -0.52997 0.06379 V21 TOT/SRF= -2.82723 -0.53494 V21M TOT/SRF= -0.81822 0.01567 0.68589 -0.52997 -2.82723 3.81070 0.00000 0.00000 -0.52997 -1.91825 -0.81822 0.00000 -2.84712 0.00000 -2.82723 -0.81822 1.23236 0.00000 0.00000 -0.96358 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49428 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.468357016 -0.975036720 -5.380727818 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.841172640 -53.766801826 21.324452485 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.758218342 26.970377701 42.894332594 37.030648489 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457096E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457096E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187608E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187608E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233219E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233219E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192465E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192465E-03 :DEN : DENSITY INTEGRAL = -30184.32854765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228628 -4.0226674 -4.0224910 -4.0223094 -2.1128898 :EIG00006: -2.1119721 -2.1118746 -2.1107001 -2.1008445 -2.1006066 :EIG00011: -2.0997590 -2.0995173 -2.0969109 -2.0963553 -2.0953114 :EIG00016: -2.0950089 -1.6363865 -1.6317476 -1.6276676 -1.6243907 :EIG00021: -0.7223262 -0.6818206 -0.6774773 -0.6646596 -0.6567336 :EIG00026: -0.6532328 -0.6304242 -0.6301272 -0.6256487 -0.6223959 :EIG00031: -0.6103541 -0.6081036 -0.4456954 -0.4410304 -0.4370447 :EIG00036: -0.4338068 -0.4214496 -0.4150629 -0.4123127 -0.4094939 :EIG00041: -0.4072497 -0.3813772 -0.3613034 -0.3586761 0.2400158 :EIG00046: 0.2598012 0.2707421 0.2765116 0.3163000 0.3192605 :EIG00051: 0.3225788 0.3490340 0.3503303 0.3521350 0.3617457 :EIG00056: 0.3690253 0.3768627 0.3775940 0.3837154 0.3847378 :EIG00061: 0.3890018 0.3955446 0.4069089 0.4268208 0.4323784 :EIG00066: 0.4506098 0.4594163 0.4722080 0.4788173 0.4810491 :EIG00071: 0.4988777 0.5094780 0.5147854 0.5163027 0.5196463 :EIG00076: 0.5271563 0.5412547 0.5505239 0.5530090 0.5584481 :EIG00081: 0.7171063 0.7286802 0.7309128 0.7435311 0.8044246 :EIG00086: 0.8047801 0.8208432 0.8294689 0.8368428 0.8403699 :EIG00091: 0.8505960 0.8517222 0.8999586 0.9051294 0.9069516 :EIG00096: 0.9136905 0.9151450 0.9201611 0.9217900 0.9252323 :EIG00101: 0.9291642 0.9310092 0.9320469 0.9331002 0.9341464 :EIG00106: 0.9373994 0.9387303 0.9388305 0.9393934 0.9406249 :EIG00111: 0.9432575 0.9444409 0.9454796 0.9481901 0.9486413 :EIG00116: 0.9499660 0.9514059 0.9527383 0.9547333 0.9553698 :EIG00121: 0.9561306 0.9590856 0.9596703 0.9621542 0.9711021 :EIG00126: 0.9937682 1.0072263 1.0137471 1.0160128 1.0207330 :EIG00131: 1.0486562 1.0757622 1.0829984 1.0982408 1.0992416 :EIG00136: 1.1002760 1.1064313 1.1133886 1.1190959 1.1341342 :EIG00141: 1.1368191 1.1606475 1.1944320 1.1991738 1.2131482 :EIG00146: 1.2257121 1.2283722 1.2356157 1.2441079 1.3783365 :EIG00151: 1.4538460 1.4625013 1.5237465 1.5531783 1.5910495 :EIG00156: 1.6538997 1.6833428 1.6872937 1.6936265 1.7096603 :EIG00161: 1.7201149 1.7325488 1.7492385 1.7607444 1.7721017 :EIG00166: 1.7729937 1.7886888 1.8136578 1.8147305 1.8312761 :EIG00171: 1.8375876 1.8764943 1.8909678 1.9086221 1.9132133 :EIG00176: 1.9480189 1.9626994 1.9673373 1.9979976 2.0056837 :EIG00181: 2.0506840 2.0674147 2.0757678 2.1087254 2.1123443 :EIG00186: 2.1399616 2.1451780 2.1517872 2.1595867 2.2357831 :EIG00191: 2.2456702 2.2484995 2.2676476 2.2740222 2.2902328 :EIG00196: 2.3013259 2.3063217 2.3248766 2.3275390 2.4013331 :EIG00201: 2.4089783 2.4188630 2.4373583 2.4658363 2.4814203 :EIG00206: 2.4942596 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4101 0.0330 1.9981 1.9986 1.9984 0.5214 0.4248 0.5006 0.3745 0.5889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3488 0.1517 0.3662 2.3596 0.6604 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11189 -1.22084 0.18878 -1.30067 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724333 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4583 0.3629 0.4336 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92169 9.28290 1.90348 3.01821 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641884 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3937 3.8931 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40677 -0.22451 -0.75901 3.16578 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636595 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8930 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48067 -0.60802 -1.50341 1.02273 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.928145 :SUM : SUM OF EIGENVALUES = -85.005719747 :XSUM : SUM OF EIGENVALUES = -118.388168201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1024824071 Phidc= 30.501038715 Eimp-TrlogGimp= -2.87277493099 Tr(Sigma*G)/2-Phidc= -19.3985563079 = 16.834509992 sum_i Sigma_oo(i)*n(i)/2= 17.4438618076 *n/2= 17.5245747786 :EORB -5.70307086408 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077013615 Ry :2S 001: 2S -43.154912623 Ry :2PP001: 2P* -36.189593448 Ry :2P 001: 2P -35.667935809 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.481431945 0.304236654 -0.373117644 0.000000000 :1S 002: 1S -2844.592421409 Ry :2S 002: 2S -451.578043261 Ry :2PP002: 2P* -425.792148946 Ry :2P 002: 2P -395.426873428 Ry :3S 002: 3S -95.583428135 Ry :3PP002: 3P* -84.717443222 Ry :3P 002: 3P -78.798964579 Ry :3DD002: 3D* -59.777144097 Ry :3D 002: 3D -58.510989612 Ry :4S 002: 4S -18.288244832 Ry :4PP002: 4P* -14.291310826 Ry :4P 002: 4P -13.033401182 Ry :4DD002: 4D* -6.484644702 Ry :4D 002: 4D -6.266473420 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.412969274 31.270301820 -16.620668363 0.000000000 :1S 003: 1S -36.456927003 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.159395560 -15.826131711 -28.340323006 -25.307222089 :1S 004: 1S -36.455199474 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215535 0.000000 9866.113990 9983.329525 :RTO002: 2 491.758500 0.000000 537553.463299 538045.221800 :RTO003: 3 14.967888 0.000000 304.062654 319.030542 :RTO004: 4 14.962602 0.000000 304.064462 319.027064 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2429517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320165 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228024 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418838 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92253 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3201074 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320495 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228206 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418728 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000240 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000275 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0000335 for atom 1 spin 1) 0.0000262 :BIG check (qbig,qrms,qtot) 0.112D-04 0.188D-04 0.262D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51020 DISTAN 1.851E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 2.135E-04 % Step History 1 2.6580E-02 9.1286E-01 3.0347E-02 1.0000E+00 2 2.5264E-02 5.4902E-01 3.3554E-02 1.0000E+00 3 3.0431E-02 9.4495E-01 6.0179E-02 1.0000E+00 4 3.4447E-02 1.3641E+00 5.4605E-02 1.0000E+00 5 3.0617E-02 9.6571E-01 4.3267E-02 1.0000E+00 6 2.9265E-02 2.0539E+00 5.1388E-02 1.0000E+00 7 2.1583E-02 9.5303E-01 2.0100E-02 1.0000E+00 8 1.8673E-02 9.5303E-01 2.0230E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 122 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.047333E-03 4.181585E-02 -2.404006E-02 7.275100E+00 7.253518E+00 0.000000E+00 2 1.047333E-03 -4.181585E-02 -4.586461E-02 7.052463E-01 7.242983E-01 0.000000E+00 3 5.012128E-05 2.881968E-05 -9.856003E-02 1.505366E-02 1.861406E-02 0.000000E+00 4 5.012128E-05 -2.881968E-05 -1.114260E-01 3.551042E-03 4.670290E-03 0.000000E+00 5 3.803455E-05 0.000000E+00 1.388741E-01 7.065232E-04 7.398231E-04 0.000000E+00 6 -1.553710E-05 0.000000E+00 1.213631E-01 2.294450E-04 1.046858E-05 0.000000E+00 7 1.324267E-06 0.000000E+00 2.124664E-02 1.040826E-04 9.919243E-05 0.000000E+00 8 6.727646E-08 0.000000E+00 6.256403E-04 9.312078E-06 2.684850E-04 0.000000E+00 :INFO : / 0.975D+01 0.695D+04 :INFO : Ratio Explained 2.660E-07 Expected diagonalization 3.3137E+00 6.2616E-04 :INFO : Singular value 7.281E+00 Weight 1.000E+00 Projections 1.093E-03 1.821E-05 :INFO : Singular value 7.316E-01 Weight 1.000E+00 Projections 1.095E-05 -1.058E-03 :INFO : Singular value 1.863E-02 Weight 9.989E-01 Projections 1.567E-04 1.401E-04 :INFO : Singular value 4.662E-03 Weight 9.823E-01 Projections -9.407E-04 1.230E-03 :INFO : Singular value 7.440E-04 Weight 5.854E-01 Projections -2.440E-04 3.030E-04 :INFO : Singular value 2.662E-04 Weight 1.530E-01 Projections -2.759E-04 -6.484E-05 :INFO : Singular value 9.829E-05 Weight 2.405E-02 Projections 3.457E-04 -6.984E-05 :INFO : Singular value 1.046E-05 Weight 2.792E-04 Projections 6.291E-04 2.056E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 68.73 1.122E-02 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 69.78 3.024E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.213D-01 0.200D+00 0.893D+00 0.213D-01 :DIRM : MEMORY 8/8 RESCALE 5.45 RED 0.158 PRED 0.020 NEXT 0.168 COND 9.10E-01 :INFOA : Angle MSEC to MSR1 Full 7.08 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.310E-04 |PRATT|= 4.550E-04 ANGLE= 37.6 DEGREES :DIRQ : |MSR1|= 5.114E-05 |PRATT|= 7.814E-04 ANGLE= 89.7 DEGREES :DIR : |MSR1|= 1.407E-04 |PRATT|= 9.042E-04 ANGLE= 68.1 DEGREES :MIX : MSR1 REGULARIZATION: 6.26E-04 GREED: 0.021 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3202130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418676 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366101 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77496193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.793 -0.671 -5.754 0.000 partial forces :FOR003: 3.ATOM 22.983 -22.497 4.704 0.000 partial forces :FOR004: 4.ATOM 21.759 11.144 14.554 11.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.754 0.000 -0.671 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.497 partial forces :FCA004: 4.ATOM 11.144 14.554 11.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753845462 0.000000000 -0.670800066 partial forces :FGL003: 3.ATOM 4.703784122 0.000000000 -22.496500006 partial forces :FGL004: 4.ATOM 11.144245990 14.554009588 11.723426400 partial forces ------- LaVO3.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99752 *10**21 V / m**2 V20 TOT/SRF= -1.13906 -0.02556 V22 TOT/SRF= 0.46283 0.00617 V22M TOT/SRF= -1.25692 -0.04716 V21 TOT/SRF= -0.42965 -0.00652 V21M TOT/SRF= -0.54967 -0.00487 1.12047 -1.25692 -0.42965 1.99752 0.00000 0.00000 -1.25692 0.19480 -0.54967 0.00000 -0.23346 0.00000 -0.42965 -0.54967 -1.31527 0.00000 0.00000 -1.76406 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76625 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41542 *10**21 V / m**2 V20 TOT/SRF= 2.61626 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29670 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92793 9.29670 0.00000 -11.41542 0.00000 0.00000 9.29670 1.90694 0.00000 0.00000 8.39443 0.00000 0.00000 0.00000 3.02099 0.00000 0.00000 3.02099 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96569 *10**21 V / m**2 V20 TOT/SRF= 3.43439 0.62775 V22 TOT/SRF= -0.70766 0.09526 V22M TOT/SRF= -0.30510 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69050 -0.30510 0.00000 -2.75347 0.00000 0.00000 -0.30510 -1.27519 0.00000 0.00000 -1.21222 0.00000 0.00000 0.00000 3.96569 0.00000 0.00000 3.96569 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38865 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81083 *10**21 V / m**2 V20 TOT/SRF= 1.06728 0.16535 V22 TOT/SRF= 1.30212 0.27923 V22M TOT/SRF= -0.52997 0.06379 V21 TOT/SRF= -2.82734 -0.53494 V21M TOT/SRF= -0.81821 0.01567 0.68593 -0.52997 -2.82734 3.81083 0.00000 0.00000 -0.52997 -1.91831 -0.81821 0.00000 -2.84719 0.00000 -2.82734 -0.81821 1.23238 0.00000 0.00000 -0.96365 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49426 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.471845806 -0.977162629 -5.383887974 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.840624548 -53.766808445 21.322949087 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.758353409 26.970925906 42.894492453 37.030292945 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457095E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457095E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187630E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187630E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233251E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233251E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192500E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192500E-03 :DEN : DENSITY INTEGRAL = -30184.32930926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92824 -0.92824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92824 -0.89887 v5,v5c,v5x -1.82710 -0.92824 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87919 -0.96769 -0.91149 v5,v5c,v5x -1.87919 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 176 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 187 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 92 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228693 -4.0226738 -4.0224975 -4.0223159 -2.1128958 :EIG00006: -2.1119781 -2.1118806 -2.1107061 -2.1008506 -2.1006127 :EIG00011: -2.0997651 -2.0995234 -2.0969170 -2.0963614 -2.0953174 :EIG00016: -2.0950150 -1.6363813 -1.6317424 -1.6276624 -1.6243855 :EIG00021: -0.7223256 -0.6818205 -0.6774770 -0.6646590 -0.6567334 :EIG00026: -0.6532325 -0.6304242 -0.6301273 -0.6256489 -0.6223961 :EIG00031: -0.6103547 -0.6081041 -0.4456913 -0.4410261 -0.4370403 :EIG00036: -0.4338023 -0.4214448 -0.4150587 -0.4123084 -0.4094897 :EIG00041: -0.4072458 -0.3813737 -0.3612999 -0.3586725 0.2400151 :EIG00046: 0.2598003 0.2707425 0.2765105 0.3162980 0.3192587 :EIG00051: 0.3225769 0.3490340 0.3503306 0.3521351 0.3617458 :EIG00056: 0.3690254 0.3768627 0.3775937 0.3837150 0.3847376 :EIG00061: 0.3890019 0.3955447 0.4069092 0.4268205 0.4323774 :EIG00066: 0.4506098 0.4594165 0.4722082 0.4788174 0.4810493 :EIG00071: 0.4988779 0.5094782 0.5147855 0.5163024 0.5196458 :EIG00076: 0.5271563 0.5412546 0.5505236 0.5530086 0.5584476 :EIG00081: 0.7171030 0.7286765 0.7309092 0.7435271 0.8044211 :EIG00086: 0.8047763 0.8208396 0.8294649 0.8368386 0.8403657 :EIG00091: 0.8505929 0.8517184 0.8999561 0.9051249 0.9069491 :EIG00096: 0.9136937 0.9151475 0.9201665 0.9217949 0.9252374 :EIG00101: 0.9291678 0.9310125 0.9320492 0.9331055 0.9341519 :EIG00106: 0.9374048 0.9387351 0.9388355 0.9393986 0.9406303 :EIG00111: 0.9432611 0.9444460 0.9454850 0.9481954 0.9486465 :EIG00116: 0.9499715 0.9514110 0.9527439 0.9547386 0.9553752 :EIG00121: 0.9561360 0.9590906 0.9596757 0.9621596 0.9711068 :EIG00126: 0.9937720 1.0072229 1.0137502 1.0160163 1.0207358 :EIG00131: 1.0486599 1.0757616 1.0830001 1.0982406 1.0992417 :EIG00136: 1.1002764 1.1064329 1.1133903 1.1190983 1.1341332 :EIG00141: 1.1368198 1.1606496 1.1944360 1.1991780 1.2131513 :EIG00146: 1.2257151 1.2283752 1.2356188 1.2441117 1.3783382 :EIG00151: 1.4538479 1.4625037 1.5237486 1.5531802 1.5910515 :EIG00156: 1.6538997 1.6833442 1.6872957 1.6936286 1.7096612 :EIG00161: 1.7201156 1.7325511 1.7492408 1.7607450 1.7721015 :EIG00166: 1.7729948 1.7886897 1.8136596 1.8147320 1.8312772 :EIG00171: 1.8375890 1.8764958 1.8909692 1.9086236 1.9132141 :EIG00176: 1.9480209 1.9627006 1.9673387 1.9979995 2.0056854 :EIG00181: 2.0506852 2.0674159 2.0757698 2.1087264 2.1123449 :EIG00186: 2.1399644 2.1451789 2.1517885 2.1595883 2.2357855 :EIG00191: 2.2456725 2.2485015 2.2676493 2.2740243 2.2902349 :EIG00196: 2.3013277 2.3063236 2.3248784 2.3275412 2.4013346 :EIG00201: 2.4089797 2.4188645 2.4373595 2.4658387 2.4814216 :EIG00206: 2.4942612 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4102 0.0330 1.9981 1.9986 1.9984 0.5214 0.4248 0.5006 0.3745 0.5889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3488 0.1517 0.3662 2.3597 0.6604 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11190 -1.22085 0.18878 -1.30068 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4583 0.3629 0.4336 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92164 9.28284 1.90347 3.01817 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6853 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3937 3.8931 0.4084 0.0114 0.6077 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40685 -0.22450 -0.75912 3.16597 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636570 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6100 0.0026 0.5974 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48072 -0.60801 -1.50350 1.02278 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.928224 :SUM : SUM OF EIGENVALUES = -85.005764020 :XSUM : SUM OF EIGENVALUES = -118.388329951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1024824071 Phidc= 30.501038715 Eimp-TrlogGimp= -2.87277493099 Tr(Sigma*G)/2-Phidc= -19.3985563079 = 16.834509992 sum_i Sigma_oo(i)*n(i)/2= 17.4438618076 *n/2= 17.5245747786 :EORB -5.70307086408 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077018362 Ry :2S 001: 2S -43.154919746 Ry :2PP001: 2P* -36.189600324 Ry :2P 001: 2P -35.667942703 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.479270472 0.306076989 -0.368804910 0.000000000 :1S 002: 1S -2844.592414163 Ry :2S 002: 2S -451.578036387 Ry :2PP002: 2P* -425.792142023 Ry :2P 002: 2P -395.426866525 Ry :3S 002: 3S -95.583421593 Ry :3PP002: 3P* -84.717436663 Ry :3P 002: 3P -78.798958036 Ry :3DD002: 3D* -59.777137517 Ry :3D 002: 3D -58.510983038 Ry :4S 002: 4S -18.288238573 Ry :4PP002: 4P* -14.291304579 Ry :4P 002: 4P -13.033394950 Ry :4DD002: 4D* -6.484638523 Ry :4D 002: 4D -6.266467249 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.414498734 31.272383147 -16.620011218 0.000000000 :1S 003: 1S -36.456930688 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.161485019 -15.827274742 -28.341982366 -25.308047312 :1S 004: 1S -36.455202540 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215330 0.000000 9866.113958 9983.329288 :RTO002: 2 491.749729 0.000000 537553.463190 538045.212918 :RTO003: 3 14.967935 0.000000 304.062657 319.030592 :RTO004: 4 14.962281 0.000000 304.064464 319.026745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2429023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228189 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92249 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3202130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418676 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366101 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000136 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000434 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000456 :DIS : CHARGE DISTANCE ( 0.0000456 for atom 4 spin 1) 0.0000318 :BIG check (qbig,qrms,qtot) 0.152D-04 0.252D-04 0.318D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51022 DISTAN 1.498E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 2.157E-04 % Step History 1 2.5264E-02 5.4902E-01 3.3554E-02 1.0000E+00 2 3.0431E-02 9.4495E-01 6.0179E-02 1.0000E+00 3 3.4447E-02 1.3641E+00 5.4605E-02 1.0000E+00 4 3.0617E-02 9.6571E-01 4.3267E-02 1.0000E+00 5 2.9265E-02 2.0539E+00 5.1388E-02 1.0000E+00 6 2.1583E-02 9.5303E-01 2.0100E-02 1.0000E+00 7 1.8673E-02 1.5815E-01 2.0230E-02 1.0000E+00 8 2.1312E-02 1.5815E-01 1.6805E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 123 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.953115E-01 0.000000E+00 -8.280179E-02 6.976985E+00 7.489398E+00 0.000000E+00 2 1.033965E-02 0.000000E+00 -1.733465E-01 8.022402E-01 9.424591E-01 0.000000E+00 3 6.940478E-04 0.000000E+00 -1.920576E-01 2.088920E-01 1.580189E-01 0.000000E+00 4 5.529439E-05 0.000000E+00 1.849057E-01 9.656718E-03 1.407590E-02 0.000000E+00 5 5.187770E-05 0.000000E+00 1.699735E-01 1.376070E-03 1.572376E-03 0.000000E+00 6 -2.076220E-05 0.000000E+00 3.891442E-02 6.605854E-04 6.928585E-04 0.000000E+00 7 4.007933E-06 0.000000E+00 1.466943E-02 1.744034E-04 2.003289E-04 0.000000E+00 8 2.457995E-07 0.000000E+00 6.461787E-01 1.524344E-05 1.792941E-05 0.000000E+00 :INFO : / 0.297D+01 0.117D+02 :INFO : Ratio Explained 3.158E-07 Expected diagonalization 1.9014E+00 2.5000E-04 :INFO : Singular value 7.771E+00 Weight 1.000E+00 Projections 1.097E-03 2.039E-05 :INFO : Singular value 9.576E-01 Weight 1.000E+00 Projections 1.079E-03 8.893E-04 :INFO : Singular value 1.559E-01 Weight 1.000E+00 Projections -1.886E-03 -8.130E-04 :INFO : Singular value 1.367E-02 Weight 9.997E-01 Projections 4.105E-06 3.789E-04 :INFO : Singular value 1.583E-03 Weight 9.757E-01 Projections -7.093E-04 2.344E-03 :INFO : Singular value 6.958E-04 Weight 8.857E-01 Projections 2.695E-04 -1.178E-04 :INFO : Singular value 1.966E-04 Weight 3.822E-01 Projections 7.450E-04 1.126E-04 :INFO : Singular value 1.789E-05 Weight 5.096E-03 Projections 2.547E-04 -6.690E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 78.79 2.850E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 70.06 2.229E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.233D-01 0.200D+00 0.826D+00 0.233D-01 :DIRM : MEMORY 8/8 RESCALE 6.16 RED 0.954 PRED 0.168 NEXT 0.182 COND 9.69E-01 :INFOA : Angle MSEC to MSR1 Full 46.83 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.013E-05 |PRATT|= 4.166E-04 ANGLE= 148.5 DEGREES :DIRQ : |MSR1|= 1.093E-05 |PRATT|= 7.896E-04 ANGLE= 157.8 DEGREES :DIR : |MSR1|= 1.490E-05 |PRATT|= 8.928E-04 ANGLE= 150.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.023 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3202084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228226 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418678 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366100 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77490854 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.792 -0.671 -5.753 0.000 partial forces :FOR003: 3.ATOM 22.981 -22.494 4.703 0.000 partial forces :FOR004: 4.ATOM 21.757 11.144 14.553 11.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.753 0.000 -0.671 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.494 partial forces :FCA004: 4.ATOM 11.144 14.553 11.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.752692884 0.000000000 -0.671085640 partial forces :FGL003: 3.ATOM 4.702937869 0.000000000 -22.494425298 partial forces :FGL004: 4.ATOM 11.143651164 14.552510087 11.722245633 partial forces ------- LaVO3.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24375E+00 :EFG001: EFG = 1.99759 *10**21 V / m**2 V20 TOT/SRF= -1.13909 -0.02556 V22 TOT/SRF= 0.46284 0.00617 V22M TOT/SRF= -1.25696 -0.04716 V21 TOT/SRF= -0.42967 -0.00652 V21M TOT/SRF= -0.54968 -0.00487 1.12050 -1.25696 -0.42967 1.99759 0.00000 0.00000 -1.25696 0.19481 -0.54968 0.00000 -0.23347 0.00000 -0.42967 -0.54968 -1.31531 0.00000 0.00000 -1.76411 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76624 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41541 *10**21 V / m**2 V20 TOT/SRF= 2.61625 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29670 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92793 9.29670 0.00000 -11.41541 0.00000 0.00000 9.29670 1.90694 0.00000 0.00000 8.39443 0.00000 0.00000 0.00000 3.02099 0.00000 0.00000 3.02099 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96568 *10**21 V / m**2 V20 TOT/SRF= 3.43438 0.62775 V22 TOT/SRF= -0.70766 0.09526 V22M TOT/SRF= -0.30510 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69050 -0.30510 0.00000 -2.75347 0.00000 0.00000 -0.30510 -1.27518 0.00000 0.00000 -1.21221 0.00000 0.00000 0.00000 3.96568 0.00000 0.00000 3.96568 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38865 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81082 *10**21 V / m**2 V20 TOT/SRF= 1.06727 0.16535 V22 TOT/SRF= 1.30211 0.27923 V22M TOT/SRF= -0.52997 0.06379 V21 TOT/SRF= -2.82733 -0.53494 V21M TOT/SRF= -0.81821 0.01567 0.68592 -0.52997 -2.82733 3.81082 0.00000 0.00000 -0.52997 -1.91830 -0.81821 0.00000 -2.84718 0.00000 -2.82733 -0.81821 1.23238 0.00000 0.00000 -0.96364 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49426 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.476975928 -0.977734727 -5.388998063 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.841888443 -53.767922817 21.323567587 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.759560415 26.971245399 42.895436281 37.031012562 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457096E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457096E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187625E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187625E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233248E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233248E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192500E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192500E-03 :DEN : DENSITY INTEGRAL = -30184.32944343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92824 -0.92824 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92824 -0.89887 v5,v5c,v5x -1.82710 -0.92824 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87919 -0.96769 -0.91149 v5,v5c,v5x -1.87919 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 171 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228693 -4.0226739 -4.0224975 -4.0223159 -2.1128961 :EIG00006: -2.1119785 -2.1118810 -2.1107065 -2.1008505 -2.1006126 :EIG00011: -2.0997650 -2.0995234 -2.0969168 -2.0963612 -2.0953172 :EIG00016: -2.0950148 -1.6363811 -1.6317422 -1.6276621 -1.6243852 :EIG00021: -0.7223258 -0.6818207 -0.6774772 -0.6646592 -0.6567335 :EIG00026: -0.6532327 -0.6304245 -0.6301276 -0.6256491 -0.6223964 :EIG00031: -0.6103549 -0.6081044 -0.4456912 -0.4410259 -0.4370401 :EIG00036: -0.4338021 -0.4214446 -0.4150585 -0.4123083 -0.4094896 :EIG00041: -0.4072456 -0.3813736 -0.3612998 -0.3586725 0.2400149 :EIG00046: 0.2598000 0.2707422 0.2765103 0.3162978 0.3192584 :EIG00051: 0.3225766 0.3490338 0.3503304 0.3521348 0.3617455 :EIG00056: 0.3690253 0.3768626 0.3775935 0.3837148 0.3847373 :EIG00061: 0.3890016 0.3955444 0.4069090 0.4268203 0.4323772 :EIG00066: 0.4506096 0.4594163 0.4722079 0.4788173 0.4810490 :EIG00071: 0.4988777 0.5094780 0.5147853 0.5163021 0.5196455 :EIG00076: 0.5271560 0.5412543 0.5505233 0.5530083 0.5584473 :EIG00081: 0.7171028 0.7286765 0.7309091 0.7435271 0.8044211 :EIG00086: 0.8047762 0.8208394 0.8294649 0.8368386 0.8403657 :EIG00091: 0.8505927 0.8517184 0.8999561 0.9051249 0.9069491 :EIG00096: 0.9136939 0.9151477 0.9201669 0.9217953 0.9252378 :EIG00101: 0.9291681 0.9310128 0.9320495 0.9331059 0.9341524 :EIG00106: 0.9374052 0.9387355 0.9388359 0.9393991 0.9406308 :EIG00111: 0.9432614 0.9444465 0.9454854 0.9481959 0.9486469 :EIG00116: 0.9499719 0.9514114 0.9527444 0.9547390 0.9553756 :EIG00121: 0.9561364 0.9590910 0.9596761 0.9621601 0.9711071 :EIG00126: 0.9937722 1.0072228 1.0137502 1.0160164 1.0207358 :EIG00131: 1.0486599 1.0757616 1.0830001 1.0982405 1.0992417 :EIG00136: 1.1002764 1.1064328 1.1133903 1.1190983 1.1341332 :EIG00141: 1.1368198 1.1606497 1.1944360 1.1991780 1.2131512 :EIG00146: 1.2257151 1.2283752 1.2356188 1.2441117 1.3783381 :EIG00151: 1.4538478 1.4625036 1.5237485 1.5531800 1.5910513 :EIG00156: 1.6538995 1.6833441 1.6872956 1.6936285 1.7096610 :EIG00161: 1.7201154 1.7325510 1.7492407 1.7607449 1.7721013 :EIG00166: 1.7729947 1.7886896 1.8136595 1.8147319 1.8312770 :EIG00171: 1.8375889 1.8764957 1.8909692 1.9086236 1.9132139 :EIG00176: 1.9480208 1.9627005 1.9673386 1.9979993 2.0056853 :EIG00181: 2.0506851 2.0674158 2.0757698 2.1087263 2.1123448 :EIG00186: 2.1399644 2.1451788 2.1517884 2.1595882 2.2357854 :EIG00191: 2.2456725 2.2485014 2.2676492 2.2740242 2.2902348 :EIG00196: 2.3013275 2.3063235 2.3248783 2.3275411 2.4013345 :EIG00201: 2.4089796 2.4188644 2.4373594 2.4658386 2.4814214 :EIG00206: 2.4942611 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4122 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5012 0.3746 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3472 0.1517 0.3664 2.3617 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11274 -1.22225 0.18911 -1.30184 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4340 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92158 9.28286 1.90324 3.01834 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641951 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6853 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8932 0.4084 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40667 -0.22394 -0.76050 3.16717 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636626 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8931 0.4116 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48108 -0.60754 -1.50415 1.02307 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.938809 :SUM : SUM OF EIGENVALUES = -84.997423071 :XSUM : SUM OF EIGENVALUES = -118.383333499 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0986829813 Phidc= 30.5034321251 Eimp-TrlogGimp= -2.89380956115 Tr(Sigma*G)/2-Phidc= -19.4047491438 = 16.8328036597 sum_i Sigma_oo(i)*n(i)/2= 17.440330305 *n/2= 17.5241735122 :EORB -5.7048915244 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077018411 Ry :2S 001: 2S -43.154919704 Ry :2PP001: 2P* -36.189600290 Ry :2P 001: 2P -35.667942669 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.476438154 0.306615329 -0.364664715 0.000000000 :1S 002: 1S -2844.592413038 Ry :2S 002: 2S -451.578035297 Ry :2PP002: 2P* -425.792140922 Ry :2P 002: 2P -395.426865428 Ry :3S 002: 3S -95.583420615 Ry :3PP002: 3P* -84.717435679 Ry :3P 002: 3P -78.798957060 Ry :3DD002: 3D* -59.777136523 Ry :3D 002: 3D -58.510982046 Ry :4S 002: 4S -18.288237849 Ry :4PP002: 4P* -14.291303868 Ry :4P 002: 4P -13.033394257 Ry :4DD002: 4D* -6.484637867 Ry :4D 002: 4D -6.266466598 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.414656440 31.272466210 -16.620190970 0.000000000 :1S 003: 1S -36.456930734 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.161600187 -15.827240255 -28.342062643 -25.308166291 :1S 004: 1S -36.455203207 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215348 0.000000 9866.113959 9983.329308 :RTO002: 2 491.749378 0.000000 537553.463141 538045.212518 :RTO003: 3 14.967944 0.000000 304.062657 319.030601 :RTO004: 4 14.962300 0.000000 304.064464 319.026765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2444745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5341131 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419514 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93307 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3202084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228226 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418678 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366100 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019535 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000203 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000986 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0019535 for atom 1 spin 1) 0.0004237 :BIG check (qbig,qrms,qtot) 0.651D-03 0.619D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51022 DISTAN 3.601E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.266E-03 % Step History 1 3.0431E-02 9.4495E-01 6.0179E-02 1.0000E+00 2 3.4447E-02 1.3641E+00 5.4605E-02 1.0000E+00 3 3.0617E-02 9.6571E-01 4.3267E-02 1.0000E+00 4 2.9265E-02 2.0539E+00 5.1388E-02 1.0000E+00 5 2.1583E-02 9.5303E-01 2.0100E-02 1.0000E+00 6 1.8673E-02 1.5815E-01 2.0230E-02 1.0000E+00 7 2.1312E-02 9.5425E-01 1.6805E-01 1.0000E+00 8 2.3318E-02 9.5425E-01 1.8163E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 124 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.040604E-01 0.000000E+00 4.402061E-02 7.769508E+00 7.973306E+00 0.000000E+00 2 2.477161E-04 0.000000E+00 4.365459E-02 2.298790E-01 2.303040E-01 0.000000E+00 3 7.953140E-06 0.000000E+00 3.765909E-02 3.430598E-04 2.627687E-04 0.000000E+00 4 4.748921E-07 2.095804E-06 3.374866E-02 1.532247E-04 3.281114E-04 0.000000E+00 5 4.748921E-07 -2.095804E-06 2.422672E-02 6.596475E-05 6.182154E-05 0.000000E+00 6 8.904239E-07 0.000000E+00 9.783924E-03 4.365498E-05 4.673970E-05 0.000000E+00 7 2.661717E-08 2.135752E-08 1.201992E-02 6.304598E-06 7.395525E-06 0.000000E+00 8 2.661717E-08 -2.135752E-08 -7.955315E-04 1.214281E-06 1.392221E-06 0.000000E+00 :INFO : / 0.309D+02 0.381D+02 :INFO : Ratio Explained 6.462E-07 Expected diagonalization 6.4110E-01 2.5000E-04 :INFO : Singular value 7.974E+00 Weight 1.000E+00 Projections 7.723E-04 -3.796E-03 :INFO : Singular value 2.303E-01 Weight 1.000E+00 Projections -5.039E-05 2.205E-04 :INFO : Singular value 3.420E-04 Weight 6.518E-01 Projections -7.087E-04 2.840E-03 :INFO : Singular value 2.605E-04 Weight 5.206E-01 Projections 1.328E-03 -3.663E-03 :INFO : Singular value 6.088E-05 Weight 5.597E-02 Projections -5.331E-04 5.436E-04 :INFO : Singular value 4.614E-05 Weight 3.294E-02 Projections 3.028E-03 1.786E-04 :INFO : Singular value 7.378E-06 Weight 8.702E-04 Projections 3.827E-03 -9.474E-06 :INFO : Singular value 1.389E-06 Weight 3.087E-05 Projections 3.050E-03 1.557E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 150.07 3.901E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 54.81 1.290E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.09 :INFO : Bounds 0.181D-01 0.200D+00 0.871D+01 0.181D-01 :DIRM : MEMORY 8/8 RESCALE 5.86 RED 9.999 PRED 0.182 NEXT 0.017 COND 9.97E-01 :INFOA : Angle MSEC to MSR1 Full 2.39 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.111E-04 |PRATT|= 9.514E-03 ANGLE= 6.0 DEGREES :DIRQ : |MSR1|= 4.175E-05 |PRATT|= 4.634E-03 ANGLE= 49.5 DEGREES :DIR : |MSR1|= 1.187E-04 |PRATT|= 1.058E-02 ANGLE= 20.4 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.018 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3201257 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418722 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76836891 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.793 -0.671 -5.754 0.000 partial forces :FOR003: 3.ATOM 22.982 -22.495 4.703 0.000 partial forces :FOR004: 4.ATOM 21.758 11.144 14.553 11.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.754 0.000 -0.671 partial forces :FCA003: 3.ATOM 4.703 0.000 -22.495 partial forces :FCA004: 4.ATOM 11.144 14.553 11.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753662778 0.000000000 -0.671119398 partial forces :FGL003: 3.ATOM 4.703376617 0.000000000 -22.495456607 partial forces :FGL004: 4.ATOM 11.144005144 14.553373638 11.722846271 partial forces ------- LaVO3.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99755 *10**21 V / m**2 V20 TOT/SRF= -1.13908 -0.02556 V22 TOT/SRF= 0.46283 0.00617 V22M TOT/SRF= -1.25694 -0.04716 V21 TOT/SRF= -0.42966 -0.00652 V21M TOT/SRF= -0.54968 -0.00487 1.12048 -1.25694 -0.42966 1.99755 0.00000 0.00000 -1.25694 0.19481 -0.54968 0.00000 -0.23346 0.00000 -0.42966 -0.54968 -1.31529 0.00000 0.00000 -1.76409 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76625 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41543 *10**21 V / m**2 V20 TOT/SRF= 2.61625 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29672 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92793 9.29672 0.00000 -11.41543 0.00000 0.00000 9.29672 1.90694 0.00000 0.00000 8.39444 0.00000 0.00000 0.00000 3.02099 0.00000 0.00000 3.02099 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96557 *10**21 V / m**2 V20 TOT/SRF= 3.43428 0.62774 V22 TOT/SRF= -0.70766 0.09526 V22M TOT/SRF= -0.30510 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69045 -0.30510 0.00000 -2.75342 0.00000 0.00000 -0.30510 -1.27512 0.00000 0.00000 -1.21215 0.00000 0.00000 0.00000 3.96557 0.00000 0.00000 3.96557 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38866 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81071 *10**21 V / m**2 V20 TOT/SRF= 1.06725 0.16535 V22 TOT/SRF= 1.30207 0.27923 V22M TOT/SRF= -0.52997 0.06379 V21 TOT/SRF= -2.82724 -0.53494 V21M TOT/SRF= -0.81822 0.01567 0.68589 -0.52997 -2.82724 3.81071 0.00000 0.00000 -0.52997 -1.91825 -0.81822 0.00000 -2.84713 0.00000 -2.82724 -0.81822 1.23236 0.00000 0.00000 -0.96358 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49428 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.471039358 -0.979043396 -5.382726604 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.841167359 -53.766839830 21.324342338 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.758147695 26.970410719 42.894290434 37.030553546 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457096E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457096E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187610E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187610E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233226E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233226E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192475E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192475E-03 :DEN : DENSITY INTEGRAL = -30184.32880458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 197 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228634 -4.0226680 -4.0224916 -4.0223100 -2.1128905 :EIG00006: -2.1119729 -2.1118753 -2.1107008 -2.1008450 -2.1006071 :EIG00011: -2.0997595 -2.0995178 -2.0969113 -2.0963557 -2.0953118 :EIG00016: -2.0950094 -1.6363855 -1.6317466 -1.6276666 -1.6243897 :EIG00021: -0.7223265 -0.6818208 -0.6774774 -0.6646597 -0.6567335 :EIG00026: -0.6532327 -0.6304246 -0.6301276 -0.6256487 -0.6223964 :EIG00031: -0.6103542 -0.6081042 -0.4456947 -0.4410296 -0.4370439 :EIG00036: -0.4338060 -0.4214487 -0.4150621 -0.4123120 -0.4094931 :EIG00041: -0.4072490 -0.3813766 -0.3613028 -0.3586755 0.2400156 :EIG00046: 0.2598007 0.2707419 0.2765116 0.3162998 0.3192600 :EIG00051: 0.3225782 0.3490337 0.3503302 0.3521347 0.3617454 :EIG00056: 0.3690252 0.3768627 0.3775939 0.3837152 0.3847376 :EIG00061: 0.3890015 0.3955444 0.4069087 0.4268209 0.4323784 :EIG00066: 0.4506097 0.4594163 0.4722078 0.4788174 0.4810489 :EIG00071: 0.4988776 0.5094779 0.5147853 0.5163022 0.5196458 :EIG00076: 0.5271558 0.5412543 0.5505236 0.5530087 0.5584478 :EIG00081: 0.7171059 0.7286799 0.7309125 0.7435308 0.8044244 :EIG00086: 0.8047797 0.8208429 0.8294685 0.8368425 0.8403695 :EIG00091: 0.8505957 0.8517218 0.8999585 0.9051290 0.9069516 :EIG00096: 0.9136912 0.9151456 0.9201622 0.9217911 0.9252334 :EIG00101: 0.9291650 0.9310100 0.9320475 0.9331013 0.9341476 :EIG00106: 0.9374005 0.9387314 0.9388316 0.9393946 0.9406260 :EIG00111: 0.9432584 0.9444420 0.9454808 0.9481912 0.9486424 :EIG00116: 0.9499672 0.9514070 0.9527395 0.9547344 0.9553710 :EIG00121: 0.9561317 0.9590867 0.9596714 0.9621553 0.9711031 :EIG00126: 0.9937690 1.0072260 1.0137477 1.0160134 1.0207335 :EIG00131: 1.0486568 1.0757623 1.0829987 1.0982408 1.0992416 :EIG00136: 1.1002761 1.1064315 1.1133890 1.1190963 1.1341342 :EIG00141: 1.1368192 1.1606480 1.1944327 1.1991746 1.2131486 :EIG00146: 1.2257125 1.2283726 1.2356161 1.2441085 1.3783367 :EIG00151: 1.4538462 1.4625016 1.5237467 1.5531786 1.5910497 :EIG00156: 1.6538998 1.6833430 1.6872939 1.6936268 1.7096605 :EIG00161: 1.7201150 1.7325491 1.7492389 1.7607444 1.7721016 :EIG00166: 1.7729939 1.7886889 1.8136581 1.8147307 1.8312762 :EIG00171: 1.8375878 1.8764946 1.8909681 1.9086224 1.9132134 :EIG00176: 1.9480193 1.9626996 1.9673375 1.9979978 2.0056840 :EIG00181: 2.0506841 2.0674149 2.0757682 2.1087256 2.1123444 :EIG00186: 2.1399621 2.1451782 2.1517875 2.1595870 2.2357835 :EIG00191: 2.2456705 2.2484998 2.2676479 2.2740225 2.2902331 :EIG00196: 2.3013261 2.3063220 2.3248768 2.3275393 2.4013333 :EIG00201: 2.4089785 2.4188632 2.4373585 2.4658366 2.4814204 :EIG00206: 2.4942598 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4122 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5012 0.3746 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3472 0.1517 0.3664 2.3617 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11275 -1.22226 0.18908 -1.30183 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4340 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92157 9.28283 1.90322 3.01835 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641942 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8932 0.4084 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40660 -0.22395 -0.76040 3.16700 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636622 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48104 -0.60755 -1.50408 1.02303 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.938736 :SUM : SUM OF EIGENVALUES = -84.997372122 :XSUM : SUM OF EIGENVALUES = -118.383171050 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0986829813 Phidc= 30.5034321251 Eimp-TrlogGimp= -2.89380956115 Tr(Sigma*G)/2-Phidc= -19.4047491438 = 16.8328036597 sum_i Sigma_oo(i)*n(i)/2= 17.440330305 *n/2= 17.5241735122 :EORB -5.7048915244 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077013552 Ry :2S 001: 2S -43.154913069 Ry :2PP001: 2P* -36.189593837 Ry :2P 001: 2P -35.667936203 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.481768285 0.307638920 -0.370754602 0.000000000 :1S 002: 1S -2844.592419398 Ry :2S 002: 2S -451.578041341 Ry :2PP002: 2P* -425.792147010 Ry :2P 002: 2P -395.426871498 Ry :3S 002: 3S -95.583426366 Ry :3PP002: 3P* -84.717441445 Ry :3P 002: 3P -78.798962811 Ry :3DD002: 3D* -59.777142307 Ry :3D 002: 3D -58.510987825 Ry :4S 002: 4S -18.288243316 Ry :4PP002: 4P* -14.291309323 Ry :4P 002: 4P -13.033399696 Ry :4DD002: 4D* -6.484643255 Ry :4D 002: 4D -6.266471979 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.413244731 31.270603987 -16.620686768 0.000000000 :1S 003: 1S -36.456927023 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.159670247 -15.826286628 -28.340538323 -25.307330835 :1S 004: 1S -36.455201135 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215535 0.000000 9866.113983 9983.329518 :RTO002: 2 491.756957 0.000000 537553.463240 538045.220196 :RTO003: 3 14.967889 0.000000 304.062654 319.030543 :RTO004: 4 14.962279 0.000000 304.064462 319.026742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2445127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5340863 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229223 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419421 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366215 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93329 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3201257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418722 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000814 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000217 :DIS : CHARGE DISTANCE ( 0.0019254 for atom 1 spin 1) 0.0004246 :BIG check (qbig,qrms,qtot) 0.642D-03 0.610D-03 0.425D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51020 DISTAN 3.633E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.245E-03 % Step History 1 3.4447E-02 1.3641E+00 5.4605E-02 1.0000E+00 2 3.0617E-02 9.6571E-01 4.3267E-02 1.0000E+00 3 2.9265E-02 2.0539E+00 5.1388E-02 1.0000E+00 4 2.1583E-02 9.5303E-01 2.0100E-02 1.0000E+00 5 1.8673E-02 1.5815E-01 2.0230E-02 1.0000E+00 6 2.1312E-02 9.5425E-01 1.6805E-01 1.0000E+00 7 2.3318E-02 9.9990E+00 1.8163E-01 1.0000E+00 8 1.8052E-02 9.9990E+00 1.7229E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 125 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 6.214807E-04 1.907508E-02 3.089367E-02 6.802211E+00 6.800661E+00 0.000000E+00 2 6.214807E-04 -1.907508E-02 2.874415E-02 9.734418E-01 9.761012E-01 0.000000E+00 3 -6.725408E-05 0.000000E+00 2.485057E-02 2.239311E-01 2.239456E-01 0.000000E+00 4 5.578697E-05 0.000000E+00 1.658517E-02 1.857707E-04 2.602436E-04 0.000000E+00 5 -2.261132E-06 0.000000E+00 2.625580E-03 1.587091E-04 1.912221E-04 0.000000E+00 6 4.709089E-07 4.694972E-07 1.818878E-03 6.571701E-05 6.451481E-05 0.000000E+00 7 4.709089E-07 -4.694972E-07 -1.082586E-02 5.333020E-06 5.351312E-06 0.000000E+00 8 9.844346E-09 0.000000E+00 -9.346197E-02 1.115898E-06 1.350143E-06 0.000000E+00 :INFO : / 0.497D+01 0.109D+05 :INFO : Ratio Explained 7.764E-07 Expected diagonalization 3.9771E+00 2.5000E-04 :INFO : Singular value 6.941E+00 Weight 1.000E+00 Projections 1.100E-04 -3.700E-03 :INFO : Singular value 9.565E-01 Weight 1.000E+00 Projections -8.338E-04 -1.212E-04 :INFO : Singular value 2.239E-01 Weight 1.000E+00 Projections 1.056E-03 3.593E-04 :INFO : Singular value 2.749E-04 Weight 5.473E-01 Projections -7.439E-04 4.472E-03 :INFO : Singular value 1.875E-04 Weight 3.600E-01 Projections 2.878E-03 -1.950E-03 :INFO : Singular value 6.251E-05 Weight 5.885E-02 Projections 4.171E-03 -5.149E-04 :INFO : Singular value 5.345E-06 Weight 4.568E-04 Projections 3.137E-03 4.310E-06 :INFO : Singular value 1.347E-06 Weight 2.902E-05 Projections -3.917E-05 7.466E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 176.41 2.684E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 161.72 2.267E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.96 :INFO : Bounds 0.157D-01 0.200D+00 0.873D+01 0.157D-01 :DIRM : MEMORY 8/8 RESCALE 5.19 RED 1.003 PRED 0.017 NEXT 0.017 COND 8.68E-01 :INFOA : Angle MSEC to MSR1 Full 140.88 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.199E-06 |PRATT|= 8.499E-03 ANGLE= 164.8 DEGREES :DIRQ : |MSR1|= 4.347E-06 |PRATT|= 4.558E-03 ANGLE= 96.9 DEGREES :DIR : |MSR1|= 6.777E-06 |PRATT|= 9.644E-03 ANGLE= 133.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.016 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3201282 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228215 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418720 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76841944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.793 -0.671 -5.753 0.000 partial forces :FOR003: 3.ATOM 22.983 -22.496 4.704 0.000 partial forces :FOR004: 4.ATOM 21.759 11.144 14.554 11.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.753 0.000 -0.671 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.496 partial forces :FCA004: 4.ATOM 11.144 14.554 11.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753481206 0.000000000 -0.671404476 partial forces :FGL003: 3.ATOM 4.703655570 0.000000000 -22.496235843 partial forces :FGL004: 4.ATOM 11.144124091 14.553752111 11.723222711 partial forces ------- LaVO3.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99753 *10**21 V / m**2 V20 TOT/SRF= -1.13906 -0.02556 V22 TOT/SRF= 0.46283 0.00617 V22M TOT/SRF= -1.25692 -0.04716 V21 TOT/SRF= -0.42965 -0.00652 V21M TOT/SRF= -0.54968 -0.00487 1.12047 -1.25692 -0.42965 1.99753 0.00000 0.00000 -1.25692 0.19481 -0.54968 0.00000 -0.23346 0.00000 -0.42965 -0.54968 -1.31528 0.00000 0.00000 -1.76407 MAIN DIRECTIONS OF THE EFG 1.0000 0.6813 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76625 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41544 *10**21 V / m**2 V20 TOT/SRF= 2.61626 0.00735 V22 TOT/SRF= -3.41743 -0.01249 V22M TOT/SRF= 9.29672 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92793 9.29672 0.00000 -11.41544 0.00000 0.00000 9.29672 1.90694 0.00000 0.00000 8.39444 0.00000 0.00000 0.00000 3.02099 0.00000 0.00000 3.02099 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47072 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96558 *10**21 V / m**2 V20 TOT/SRF= 3.43429 0.62774 V22 TOT/SRF= -0.70766 0.09526 V22M TOT/SRF= -0.30510 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69045 -0.30510 0.00000 -2.75342 0.00000 0.00000 -0.30510 -1.27513 0.00000 0.00000 -1.21216 0.00000 0.00000 0.00000 3.96558 0.00000 0.00000 3.96558 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38866 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81072 *10**21 V / m**2 V20 TOT/SRF= 1.06725 0.16535 V22 TOT/SRF= 1.30207 0.27923 V22M TOT/SRF= -0.52997 0.06379 V21 TOT/SRF= -2.82725 -0.53494 V21M TOT/SRF= -0.81822 0.01567 0.68590 -0.52997 -2.82725 3.81072 0.00000 0.00000 -0.52997 -1.91825 -0.81822 0.00000 -2.84713 0.00000 -2.82725 -0.81822 1.23236 0.00000 0.00000 -0.96358 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49428 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.470310689 -0.979314914 -5.381936578 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.841160865 -53.766923914 21.324112714 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.758189575 26.970475727 42.894329166 37.030532311 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457096E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457096E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187611E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187611E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233225E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233225E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192475E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192475E-03 :DEN : DENSITY INTEGRAL = -30184.32889309 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228637 -4.0226682 -4.0224919 -4.0223103 -2.1128907 :EIG00006: -2.1119730 -2.1118755 -2.1107010 -2.1008453 -2.1006074 :EIG00011: -2.0997598 -2.0995181 -2.0969116 -2.0963561 -2.0953121 :EIG00016: -2.0950097 -1.6363851 -1.6317462 -1.6276662 -1.6243893 :EIG00021: -0.7223265 -0.6818208 -0.6774774 -0.6646597 -0.6567335 :EIG00026: -0.6532327 -0.6304247 -0.6301276 -0.6256487 -0.6223964 :EIG00031: -0.6103543 -0.6081043 -0.4456945 -0.4410293 -0.4370436 :EIG00036: -0.4338056 -0.4214484 -0.4150618 -0.4123117 -0.4094928 :EIG00041: -0.4072487 -0.3813764 -0.3613025 -0.3586753 0.2400155 :EIG00046: 0.2598006 0.2707419 0.2765116 0.3162996 0.3192599 :EIG00051: 0.3225781 0.3490336 0.3503302 0.3521346 0.3617454 :EIG00056: 0.3690252 0.3768627 0.3775938 0.3837151 0.3847375 :EIG00061: 0.3890015 0.3955444 0.4069087 0.4268209 0.4323784 :EIG00066: 0.4506097 0.4594163 0.4722078 0.4788174 0.4810489 :EIG00071: 0.4988776 0.5094778 0.5147853 0.5163022 0.5196457 :EIG00076: 0.5271558 0.5412543 0.5505235 0.5530086 0.5584477 :EIG00081: 0.7171058 0.7286797 0.7309123 0.7435306 0.8044242 :EIG00086: 0.8047795 0.8208427 0.8294683 0.8368423 0.8403693 :EIG00091: 0.8505956 0.8517216 0.8999584 0.9051287 0.9069515 :EIG00096: 0.9136915 0.9151458 0.9201627 0.9217915 0.9252338 :EIG00101: 0.9291654 0.9310103 0.9320478 0.9331018 0.9341480 :EIG00106: 0.9374010 0.9387318 0.9388320 0.9393950 0.9406265 :EIG00111: 0.9432587 0.9444425 0.9454813 0.9481917 0.9486429 :EIG00116: 0.9499677 0.9514075 0.9527400 0.9547349 0.9553714 :EIG00121: 0.9561322 0.9590871 0.9596719 0.9621558 0.9711034 :EIG00126: 0.9937692 1.0072259 1.0137479 1.0160136 1.0207336 :EIG00131: 1.0486571 1.0757623 1.0829988 1.0982408 1.0992417 :EIG00136: 1.1002762 1.1064316 1.1133891 1.1190964 1.1341342 :EIG00141: 1.1368193 1.1606481 1.1944329 1.1991748 1.2131488 :EIG00146: 1.2257127 1.2283728 1.2356163 1.2441088 1.3783368 :EIG00151: 1.4538463 1.4625017 1.5237468 1.5531787 1.5910498 :EIG00156: 1.6538998 1.6833431 1.6872940 1.6936269 1.7096605 :EIG00161: 1.7201150 1.7325492 1.7492390 1.7607444 1.7721015 :EIG00166: 1.7729939 1.7886890 1.8136582 1.8147308 1.8312763 :EIG00171: 1.8375879 1.8764946 1.8909681 1.9086225 1.9132135 :EIG00176: 1.9480194 1.9626996 1.9673376 1.9979979 2.0056840 :EIG00181: 2.0506842 2.0674150 2.0757683 2.1087257 2.1123445 :EIG00186: 2.1399622 2.1451782 2.1517875 2.1595871 2.2357836 :EIG00191: 2.2456707 2.2484999 2.2676480 2.2740226 2.2902332 :EIG00196: 2.3013262 2.3063221 2.3248769 2.3275394 2.4013334 :EIG00201: 2.4089786 2.4188633 2.4373585 2.4658368 2.4814205 :EIG00206: 2.4942599 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4122 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5012 0.3746 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3472 0.1517 0.3664 2.3617 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11275 -1.22226 0.18909 -1.30184 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4340 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92157 9.28283 1.90321 3.01836 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641942 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8932 0.4084 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40660 -0.22395 -0.76041 3.16701 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636622 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48105 -0.60754 -1.50408 1.02304 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.938740 :SUM : SUM OF EIGENVALUES = -84.997372475 :XSUM : SUM OF EIGENVALUES = -118.383179006 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0986829813 Phidc= 30.5034321251 Eimp-TrlogGimp= -2.89380956115 Tr(Sigma*G)/2-Phidc= -19.4047491438 = 16.8328036597 sum_i Sigma_oo(i)*n(i)/2= 17.440330305 *n/2= 17.5241735122 :EORB -5.7048915244 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077013714 Ry :2S 001: 2S -43.154913314 Ry :2PP001: 2P* -36.189594073 Ry :2P 001: 2P -35.667936439 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.482373286 0.307841992 -0.371372178 0.000000000 :1S 002: 1S -2844.592418758 Ry :2S 002: 2S -451.578040737 Ry :2PP002: 2P* -425.792146401 Ry :2P 002: 2P -395.426870891 Ry :3S 002: 3S -95.583425791 Ry :3PP002: 3P* -84.717440868 Ry :3P 002: 3P -78.798962236 Ry :3DD002: 3D* -59.777141729 Ry :3D 002: 3D -58.510987248 Ry :4S 002: 4S -18.288242770 Ry :4PP002: 4P* -14.291308779 Ry :4P 002: 4P -13.033399154 Ry :4DD002: 4D* -6.484642720 Ry :4D 002: 4D -6.266471445 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.413306361 31.270714645 -16.620609887 0.000000000 :1S 003: 1S -36.456927161 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.159769482 -15.826351133 -28.340622863 -25.307357218 :1S 004: 1S -36.455201346 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215526 0.000000 9866.113982 9983.329508 :RTO002: 2 491.756255 0.000000 537553.463229 538045.219483 :RTO003: 3 14.967891 0.000000 304.062654 319.030544 :RTO004: 4 14.962284 0.000000 304.064463 319.026747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2445103 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5340875 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229145 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419424 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93327 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3201282 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228215 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418720 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000670 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000821 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000213 :DIS : CHARGE DISTANCE ( 0.0019265 for atom 1 spin 1) 0.0004237 :BIG check (qbig,qrms,qtot) 0.642D-03 0.610D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51020 DISTAN 3.627E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.246E-03 % Step History 1 3.0617E-02 9.6571E-01 4.3267E-02 1.0000E+00 2 2.9265E-02 2.0539E+00 5.1388E-02 1.0000E+00 3 2.1583E-02 9.5303E-01 2.0100E-02 1.0000E+00 4 1.8673E-02 1.5815E-01 2.0230E-02 1.0000E+00 5 2.1312E-02 9.5425E-01 1.6805E-01 1.0000E+00 6 2.3318E-02 9.9990E+00 1.8163E-01 1.0000E+00 7 1.8052E-02 1.0029E+00 1.7229E-02 1.0000E+00 8 1.5712E-02 1.0029E+00 1.7177E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 126 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.871781E-04 5.011648E-02 2.831700E-02 6.021431E+00 5.912470E+00 0.000000E+00 2 2.871781E-04 -5.011648E-02 2.450290E-02 1.730576E+00 1.812687E+00 0.000000E+00 3 4.355788E-03 0.000000E+00 1.584763E-02 2.367328E-01 2.671730E-01 0.000000E+00 4 -2.713879E-04 0.000000E+00 2.649510E-03 1.100485E-02 1.203406E-02 0.000000E+00 5 6.038320E-06 0.000000E+00 2.243363E-03 1.915237E-04 2.384787E-04 0.000000E+00 6 1.310550E-08 2.434744E-07 -1.004452E-02 5.300445E-05 4.814734E-05 0.000000E+00 7 1.310550E-08 -2.434744E-07 -3.032574E-02 9.885833E-07 1.096542E-06 0.000000E+00 8 -3.183135E-09 0.000000E+00 -2.852532E-02 9.803897E-06 1.332452E-05 0.000000E+00 :INFO : / 0.441D+01 0.138D+04 :INFO : Ratio Explained 8.378E-07 Expected diagonalization 5.2127E+00 2.5000E-04 :INFO : Singular value 6.069E+00 Weight 1.000E+00 Projections -1.071E-03 -3.544E-03 :INFO : Singular value 1.773E+00 Weight 1.000E+00 Projections 7.874E-04 -4.683E-04 :INFO : Singular value 2.773E-01 Weight 1.000E+00 Projections -8.417E-04 1.205E-03 :INFO : Singular value 1.156E-02 Weight 9.995E-01 Projections 2.642E-03 1.264E-04 :INFO : Singular value 2.417E-04 Weight 4.831E-01 Projections 4.307E-03 -4.726E-03 :INFO : Singular value 4.979E-05 Weight 3.814E-02 Projections 2.912E-03 -7.019E-05 :INFO : Singular value 1.275E-05 Weight 2.596E-03 Projections -2.388E-04 1.489E-06 :INFO : Singular value 1.092E-06 Weight 1.908E-05 Projections -2.174E-04 -7.393E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 170.30 2.418E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 28.40 9.562E+00 :INFOA : Angle MSEC to MSR1 Cauchy -0.79 :INFO : Bounds 0.147D-01 0.200D+00 0.891D+01 0.147D-01 :DIRM : MEMORY 8/8 RESCALE 4.52 RED 0.999 PRED 0.017 NEXT 0.017 COND 7.59E-01 :INFOA : Angle MSEC to MSR1 Full 17.17 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.014E-05 |PRATT|= 7.395E-03 ANGLE= 30.1 DEGREES :DIRQ : |MSR1|= 6.137E-05 |PRATT|= 4.561E-03 ANGLE= 71.1 DEGREES :DIR : |MSR1|= 6.837E-05 |PRATT|= 8.688E-03 ANGLE= 61.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.015 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3200799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228259 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418737 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76841689 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.792 -0.671 -5.753 0.000 partial forces :FOR003: 3.ATOM 22.983 -22.496 4.704 0.000 partial forces :FOR004: 4.ATOM 21.759 11.144 14.554 11.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.753 0.000 -0.671 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.496 partial forces :FCA004: 4.ATOM 11.144 14.554 11.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.753308756 0.000000000 -0.671472922 partial forces :FGL003: 3.ATOM 4.703502827 0.000000000 -22.496209269 partial forces :FGL004: 4.ATOM 11.144124594 14.553706303 11.723175093 partial forces ------- LaVO3.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99717 *10**21 V / m**2 V20 TOT/SRF= -1.13888 -0.02556 V22 TOT/SRF= 0.46279 0.00617 V22M TOT/SRF= -1.25668 -0.04715 V21 TOT/SRF= -0.42958 -0.00652 V21M TOT/SRF= -0.54961 -0.00487 1.12032 -1.25668 -0.42958 1.99717 0.00000 0.00000 -1.25668 0.19474 -0.54961 0.00000 -0.23339 0.00000 -0.42958 -0.54961 -1.31506 0.00000 0.00000 -1.76379 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0148 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76628 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41548 *10**21 V / m**2 V20 TOT/SRF= 2.61628 0.00735 V22 TOT/SRF= -3.41745 -0.01249 V22M TOT/SRF= 9.29674 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92796 9.29674 0.00000 -11.41548 0.00000 0.00000 9.29674 1.90694 0.00000 0.00000 8.39445 0.00000 0.00000 0.00000 3.02102 0.00000 0.00000 3.02102 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47071 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96560 *10**21 V / m**2 V20 TOT/SRF= 3.43431 0.62774 V22 TOT/SRF= -0.70762 0.09526 V22M TOT/SRF= -0.30507 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69042 -0.30507 0.00000 -2.75338 0.00000 0.00000 -0.30507 -1.27518 0.00000 0.00000 -1.21222 0.00000 0.00000 0.00000 3.96560 0.00000 0.00000 3.96560 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38863 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81073 *10**21 V / m**2 V20 TOT/SRF= 1.06726 0.16535 V22 TOT/SRF= 1.30209 0.27923 V22M TOT/SRF= -0.52995 0.06379 V21 TOT/SRF= -2.82726 -0.53494 V21M TOT/SRF= -0.81819 0.01567 0.68591 -0.52995 -2.82726 3.81073 0.00000 0.00000 -0.52995 -1.91827 -0.81819 0.00000 -2.84711 0.00000 -2.82726 -0.81819 1.23236 0.00000 0.00000 -0.96363 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49426 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.454829033 -0.983647616 -5.365407454 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.840342546 -53.766947314 21.321833933 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.757355091 26.970517646 42.893719043 37.029794255 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457093E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457093E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187612E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187612E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233196E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233196E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192440E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192440E-03 :DEN : DENSITY INTEGRAL = -30184.32944904 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 187 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228613 -4.0226658 -4.0224895 -4.0223079 -2.1128870 :EIG00006: -2.1119694 -2.1118718 -2.1106973 -2.1008434 -2.1006055 :EIG00011: -2.0997580 -2.0995162 -2.0969106 -2.0963550 -2.0953111 :EIG00016: -2.0950087 -1.6363843 -1.6317453 -1.6276654 -1.6243884 :EIG00021: -0.7223272 -0.6818211 -0.6774776 -0.6646599 -0.6567333 :EIG00026: -0.6532327 -0.6304254 -0.6301283 -0.6256487 -0.6223971 :EIG00031: -0.6103542 -0.6081051 -0.4456942 -0.4410288 -0.4370431 :EIG00036: -0.4338051 -0.4214479 -0.4150613 -0.4123113 -0.4094923 :EIG00041: -0.4072482 -0.3813760 -0.3613023 -0.3586750 0.2400152 :EIG00046: 0.2598002 0.2707411 0.2765120 0.3163001 0.3192595 :EIG00051: 0.3225778 0.3490329 0.3503297 0.3521339 0.3617449 :EIG00056: 0.3690251 0.3768628 0.3775937 0.3837149 0.3847372 :EIG00061: 0.3890012 0.3955441 0.4069082 0.4268214 0.4323787 :EIG00066: 0.4506097 0.4594161 0.4722076 0.4788175 0.4810484 :EIG00071: 0.4988775 0.5094776 0.5147851 0.5163014 0.5196449 :EIG00076: 0.5271550 0.5412537 0.5505230 0.5530083 0.5584472 :EIG00081: 0.7171077 0.7286807 0.7309134 0.7435316 0.8044254 :EIG00086: 0.8047811 0.8208448 0.8294693 0.8368435 0.8403705 :EIG00091: 0.8505977 0.8517230 0.8999597 0.9051300 0.9069528 :EIG00096: 0.9136921 0.9151467 0.9201639 0.9217927 0.9252349 :EIG00101: 0.9291666 0.9310116 0.9320491 0.9331030 0.9341494 :EIG00106: 0.9374023 0.9387331 0.9388334 0.9393963 0.9406277 :EIG00111: 0.9432601 0.9444438 0.9454826 0.9481931 0.9486442 :EIG00116: 0.9499690 0.9514088 0.9527414 0.9547362 0.9553728 :EIG00121: 0.9561335 0.9590884 0.9596731 0.9621571 0.9711042 :EIG00126: 0.9937698 1.0072275 1.0137481 1.0160138 1.0207336 :EIG00131: 1.0486571 1.0757633 1.0829989 1.0982414 1.0992421 :EIG00136: 1.1002765 1.1064318 1.1133894 1.1190964 1.1341350 :EIG00141: 1.1368197 1.1606484 1.1944330 1.1991749 1.2131487 :EIG00146: 1.2257127 1.2283729 1.2356163 1.2441089 1.3783366 :EIG00151: 1.4538461 1.4625014 1.5237466 1.5531785 1.5910497 :EIG00156: 1.6538998 1.6833429 1.6872936 1.6936267 1.7096604 :EIG00161: 1.7201151 1.7325490 1.7492387 1.7607440 1.7721014 :EIG00166: 1.7729939 1.7886888 1.8136580 1.8147306 1.8312764 :EIG00171: 1.8375878 1.8764947 1.8909681 1.9086225 1.9132136 :EIG00176: 1.9480192 1.9626995 1.9673373 1.9979974 2.0056837 :EIG00181: 2.0506839 2.0674149 2.0757681 2.1087256 2.1123444 :EIG00186: 2.1399620 2.1451783 2.1517876 2.1595870 2.2357835 :EIG00191: 2.2456708 2.2484997 2.2676478 2.2740226 2.2902330 :EIG00196: 2.3013259 2.3063219 2.3248765 2.3275390 2.4013331 :EIG00201: 2.4089783 2.4188630 2.4373583 2.4658364 2.4814200 :EIG00206: 2.4942595 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4122 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5012 0.3746 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3472 0.1517 0.3664 2.3617 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11285 -1.22238 0.18908 -1.30193 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724429 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4340 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92157 9.28285 1.90319 3.01839 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641939 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8932 0.4084 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40658 -0.22395 -0.76038 3.16696 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636628 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48104 -0.60755 -1.50407 1.02302 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.938713 :SUM : SUM OF EIGENVALUES = -84.997325435 :XSUM : SUM OF EIGENVALUES = -118.383118742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0986829813 Phidc= 30.5034321251 Eimp-TrlogGimp= -2.89380956115 Tr(Sigma*G)/2-Phidc= -19.4047491438 = 16.8328036597 sum_i Sigma_oo(i)*n(i)/2= 17.440330305 *n/2= 17.5241735122 :EORB -5.7048915244 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077010868 Ry :2S 001: 2S -43.154909835 Ry :2PP001: 2P* -36.189590651 Ry :2P 001: 2P -35.667933014 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.495318609 0.311067089 -0.385457898 0.000000000 :1S 002: 1S -2844.592416540 Ry :2S 002: 2S -451.578038689 Ry :2PP002: 2P* -425.792144336 Ry :2P 002: 2P -395.426868834 Ry :3S 002: 3S -95.583423835 Ry :3PP002: 3P* -84.717438908 Ry :3P 002: 3P -78.798960280 Ry :3DD002: 3D* -59.777139765 Ry :3D 002: 3D -58.510985285 Ry :4S 002: 4S -18.288240913 Ry :4PP002: 4P* -14.291306931 Ry :4P 002: 4P -13.033397316 Ry :4DD002: 4D* -6.484640927 Ry :4D 002: 4D -6.266469658 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.412727883 31.270345677 -16.620071521 0.000000000 :1S 003: 1S -36.456925512 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.159187258 -15.826271293 -28.340247157 -25.306880957 :1S 004: 1S -36.455202030 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215590 0.000000 9866.113987 9983.329577 :RTO002: 2 491.754698 0.000000 537553.463179 538045.217877 :RTO003: 3 14.967864 0.000000 304.062654 319.030518 :RTO004: 4 14.962320 0.000000 304.064464 319.026784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2445181 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5340785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419393 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366280 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93321 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3200799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228259 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418737 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000533 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000760 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0019090 for atom 1 spin 1) 0.0004152 :BIG check (qbig,qrms,qtot) 0.636D-03 0.604D-03 0.415D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51019 DISTAN 3.593E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.234E-03 % Step History 1 2.9265E-02 2.0539E+00 5.1388E-02 1.0000E+00 2 2.1583E-02 9.5303E-01 2.0100E-02 1.0000E+00 3 1.8673E-02 1.5815E-01 2.0230E-02 1.0000E+00 4 2.1312E-02 9.5425E-01 1.6805E-01 1.0000E+00 5 2.3318E-02 9.9990E+00 1.8163E-01 1.0000E+00 6 1.8052E-02 1.0029E+00 1.7229E-02 1.0000E+00 7 1.5712E-02 9.9912E-01 1.7177E-02 1.0000E+00 8 1.4650E-02 9.9912E-01 1.6843E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 127 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.365046E+00 0.000000E+00 2.197547E-02 6.430890E+00 7.519501E+00 0.000000E+00 2 4.445688E-03 9.865063E-03 1.223737E-02 6.992149E-01 1.005535E+00 0.000000E+00 3 4.445688E-03 -9.865063E-03 -1.194364E-03 8.337906E-01 8.248988E-01 0.000000E+00 4 -5.044198E-05 0.000000E+00 -7.701493E-04 3.584710E-02 2.364993E-02 0.000000E+00 5 8.109775E-06 0.000000E+00 -1.319205E-02 1.008491E-04 1.570851E-04 0.000000E+00 6 -2.991508E-07 0.000000E+00 3.968071E-01 1.092884E-04 1.057828E-04 0.000000E+00 7 9.269226E-08 0.000000E+00 4.428655E-01 3.962918E-05 3.848492E-05 0.000000E+00 8 1.291987E-06 0.000000E+00 5.151667E-01 8.129975E-06 9.630008E-06 0.000000E+00 :INFO : / 0.245D+01 0.471D+01 :INFO : Ratio Explained 6.330E-07 Expected diagonalization 1.9835E+00 2.5000E-04 :INFO : Singular value 7.750E+00 Weight 1.000E+00 Projections 8.228E-04 -3.115E-03 :INFO : Singular value 1.042E+00 Weight 1.000E+00 Projections -3.467E-04 2.645E-03 :INFO : Singular value 7.908E-01 Weight 1.000E+00 Projections 1.919E-03 9.498E-04 :INFO : Singular value 2.312E-02 Weight 9.999E-01 Projections 3.347E-03 5.982E-04 :INFO : Singular value 1.647E-04 Weight 3.026E-01 Projections 2.847E-03 -2.311E-03 :INFO : Singular value 1.019E-04 Weight 1.426E-01 Projections -3.279E-05 9.609E-04 :INFO : Singular value 3.868E-05 Weight 2.337E-02 Projections 4.009E-04 6.004E-06 :INFO : Singular value 9.476E-06 Weight 1.435E-03 Projections -5.257E-04 -1.246E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 170.12 1.840E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 157.46 9.904E-02 :INFOA : Angle MSEC to MSR1 Cauchy 0.97 :INFO : Bounds 0.142D-01 0.200D+00 0.859D+01 0.142D-01 :DIRM : MEMORY 8/8 RESCALE 4.51 RED 0.990 PRED 0.017 NEXT 0.017 COND 9.68E-01 :INFOA : Angle MSEC to MSR1 Full 9.04 Limited by Atoms F by Step F :DIRP : |MSR1|= 5.006E-05 |PRATT|= 7.309E-03 ANGLE= 11.6 DEGREES :DIRQ : |MSR1|= 4.497E-05 |PRATT|= 4.516E-03 ANGLE= 61.8 DEGREES :DIR : |MSR1|= 6.729E-05 |PRATT|= 8.591E-03 ANGLE= 38.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.014 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3200199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320591 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228274 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418763 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76843543 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.790 -0.673 -5.751 0.000 partial forces :FOR003: 3.ATOM 22.983 -22.497 4.702 0.000 partial forces :FOR004: 4.ATOM 21.758 11.144 14.553 11.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.751 0.000 -0.673 partial forces :FCA003: 3.ATOM 4.702 0.000 -22.497 partial forces :FCA004: 4.ATOM 11.144 14.553 11.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.750865352 0.000000000 -0.672580527 partial forces :FGL003: 3.ATOM 4.701762412 0.000000000 -22.496601637 partial forces :FGL004: 4.ATOM 11.144246353 14.553471886 11.722913298 partial forces ------- LaVO3.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99695 *10**21 V / m**2 V20 TOT/SRF= -1.13876 -0.02556 V22 TOT/SRF= 0.46276 0.00617 V22M TOT/SRF= -1.25652 -0.04715 V21 TOT/SRF= -0.42953 -0.00652 V21M TOT/SRF= -0.54957 -0.00487 1.12022 -1.25652 -0.42953 1.99695 0.00000 0.00000 -1.25652 0.19470 -0.54957 0.00000 -0.23334 0.00000 -0.42953 -0.54957 -1.31492 0.00000 0.00000 -1.76361 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0147 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76631 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41551 *10**21 V / m**2 V20 TOT/SRF= 2.61630 0.00735 V22 TOT/SRF= -3.41745 -0.01249 V22M TOT/SRF= 9.29676 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92797 9.29676 0.00000 -11.41551 0.00000 0.00000 9.29676 1.90693 0.00000 0.00000 8.39447 0.00000 0.00000 0.00000 3.02104 0.00000 0.00000 3.02104 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47071 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96556 *10**21 V / m**2 V20 TOT/SRF= 3.43428 0.62774 V22 TOT/SRF= -0.70760 0.09527 V22M TOT/SRF= -0.30506 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69038 -0.30506 0.00000 -2.75334 0.00000 0.00000 -0.30506 -1.27518 0.00000 0.00000 -1.21222 0.00000 0.00000 0.00000 3.96556 0.00000 0.00000 3.96556 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38863 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81070 *10**21 V / m**2 V20 TOT/SRF= 1.06725 0.16535 V22 TOT/SRF= 1.30208 0.27923 V22M TOT/SRF= -0.52994 0.06379 V21 TOT/SRF= -2.82723 -0.53494 V21M TOT/SRF= -0.81818 0.01567 0.68590 -0.52994 -2.82723 3.81070 0.00000 0.00000 -0.52994 -1.91826 -0.81818 0.00000 -2.84708 0.00000 -2.82723 -0.81818 1.23236 0.00000 0.00000 -0.96362 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49425 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.443764576 -0.985111799 -5.353889007 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.839373157 -53.766279160 21.320889112 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.756178114 26.970150631 42.892810397 37.029119388 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457091E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457091E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187607E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187607E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233173E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233173E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192411E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192411E-03 :DEN : DENSITY INTEGRAL = -30184.32943562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 195 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228577 -4.0226622 -4.0224859 -4.0223042 -2.1128827 :EIG00006: -2.1119651 -2.1118676 -2.1106930 -2.1008403 -2.1006023 :EIG00011: -2.0997549 -2.0995130 -2.0969080 -2.0963523 -2.0953085 :EIG00016: -2.0950061 -1.6363857 -1.6317468 -1.6276668 -1.6243899 :EIG00021: -0.7223277 -0.6818212 -0.6774777 -0.6646602 -0.6567333 :EIG00026: -0.6532328 -0.6304257 -0.6301285 -0.6256485 -0.6223973 :EIG00031: -0.6103540 -0.6081053 -0.4456956 -0.4410301 -0.4370445 :EIG00036: -0.4338065 -0.4214494 -0.4150626 -0.4123127 -0.4094937 :EIG00041: -0.4072494 -0.3813771 -0.3613034 -0.3586762 0.2400154 :EIG00046: 0.2598003 0.2707407 0.2765127 0.3163011 0.3192601 :EIG00051: 0.3225784 0.3490326 0.3503293 0.3521336 0.3617446 :EIG00056: 0.3690250 0.3768629 0.3775939 0.3837150 0.3847372 :EIG00061: 0.3890011 0.3955439 0.4069078 0.4268218 0.4323793 :EIG00066: 0.4506097 0.4594160 0.4722075 0.4788176 0.4810482 :EIG00071: 0.4988774 0.5094774 0.5147850 0.5163012 0.5196447 :EIG00076: 0.5271547 0.5412534 0.5505230 0.5530083 0.5584472 :EIG00081: 0.7171099 0.7286825 0.7309153 0.7435336 0.8044273 :EIG00086: 0.8047834 0.8208472 0.8294713 0.8368457 0.8403727 :EIG00091: 0.8506000 0.8517251 0.8999614 0.9051323 0.9069545 :EIG00096: 0.9136913 0.9151462 0.9201625 0.9217915 0.9252336 :EIG00101: 0.9291659 0.9310110 0.9320489 0.9331017 0.9341480 :EIG00106: 0.9374009 0.9387319 0.9388322 0.9393951 0.9406263 :EIG00111: 0.9432595 0.9444426 0.9454813 0.9481917 0.9486430 :EIG00116: 0.9499676 0.9514075 0.9527400 0.9547348 0.9553715 :EIG00121: 0.9561322 0.9590872 0.9596717 0.9621557 0.9711029 :EIG00126: 0.9937687 1.0072296 1.0137471 1.0160127 1.0207326 :EIG00131: 1.0486558 1.0757641 1.0829983 1.0982418 1.0992423 :EIG00136: 1.1002766 1.1064314 1.1133889 1.1190956 1.1341359 :EIG00141: 1.1368197 1.1606477 1.1944316 1.1991735 1.2131476 :EIG00146: 1.2257116 1.2283719 1.2356153 1.2441076 1.3783359 :EIG00151: 1.4538454 1.4625004 1.5237457 1.5531778 1.5910489 :EIG00156: 1.6538999 1.6833423 1.6872927 1.6936260 1.7096601 :EIG00161: 1.7201149 1.7325481 1.7492377 1.7607436 1.7721014 :EIG00166: 1.7729935 1.7886885 1.8136573 1.8147301 1.8312761 :EIG00171: 1.8375872 1.8764942 1.8909677 1.9086220 1.9132135 :EIG00176: 1.9480185 1.9626991 1.9673367 1.9979965 2.0056830 :EIG00181: 2.0506834 2.0674145 2.0757674 2.1087253 2.1123442 :EIG00186: 2.1399609 2.1451781 2.1517872 2.1595864 2.2357826 :EIG00191: 2.2456700 2.2484989 2.2676472 2.2740219 2.2902321 :EIG00196: 2.3013252 2.3063212 2.3248757 2.3275381 2.4013325 :EIG00201: 2.4089777 2.4188624 2.4373577 2.4658354 2.4814194 :EIG00206: 2.4942588 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534063 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4122 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5012 0.3746 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3474 0.1517 0.3663 2.3617 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11291 -1.22245 0.18908 -1.30199 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4584 0.3629 0.4339 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92164 9.28296 1.90320 3.01844 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8932 0.4084 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40654 -0.22395 -0.76032 3.16686 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636628 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48103 -0.60755 -1.50403 1.02300 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.938670 :SUM : SUM OF EIGENVALUES = -84.997278913 :XSUM : SUM OF EIGENVALUES = -118.383016867 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0986829813 Phidc= 30.5034321251 Eimp-TrlogGimp= -2.89380956115 Tr(Sigma*G)/2-Phidc= -19.4047491438 = 16.8328036597 sum_i Sigma_oo(i)*n(i)/2= 17.440330305 *n/2= 17.5241735122 :EORB -5.7048915244 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077007573 Ry :2S 001: 2S -43.154905426 Ry :2PP001: 2P* -36.189586355 Ry :2P 001: 2P -35.667928710 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.503823589 0.312047769 -0.395555809 0.000000000 :1S 002: 1S -2844.592418260 Ry :2S 002: 2S -451.578040358 Ry :2PP002: 2P* -425.792146017 Ry :2P 002: 2P -395.426870511 Ry :3S 002: 3S -95.583425408 Ry :3PP002: 3P* -84.717440485 Ry :3P 002: 3P -78.798961853 Ry :3DD002: 3D* -59.777141351 Ry :3D 002: 3D -58.510986869 Ry :4S 002: 4S -18.288242370 Ry :4PP002: 4P* -14.291308385 Ry :4P 002: 4P -13.033398765 Ry :4DD002: 4D* -6.484642371 Ry :4D 002: 4D -6.266471100 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.411791800 31.269341185 -16.619966917 0.000000000 :1S 003: 1S -36.456923464 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.158057676 -15.825835610 -28.339404140 -25.306260331 :1S 004: 1S -36.455201148 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215315 0.000000 9866.114001 9983.329316 :RTO002: 2 491.757112 0.000000 537553.463204 538045.220317 :RTO003: 3 14.967836 0.000000 304.062653 319.030489 :RTO004: 4 14.962322 0.000000 304.064464 319.026786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2445391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5340632 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228081 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419350 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366279 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93279 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3200199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320591 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228274 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418763 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018878 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000285 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000675 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000161 :DIS : CHARGE DISTANCE ( 0.0018878 for atom 1 spin 1) 0.0004032 :BIG check (qbig,qrms,qtot) 0.629D-03 0.597D-03 0.403D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51018 DISTAN 3.415E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.219E-03 % Step History 1 2.1583E-02 9.5303E-01 2.0100E-02 1.0000E+00 2 1.8673E-02 1.5815E-01 2.0230E-02 1.0000E+00 3 2.1312E-02 9.5425E-01 1.6805E-01 1.0000E+00 4 2.3318E-02 9.9990E+00 1.8163E-01 1.0000E+00 5 1.8052E-02 1.0029E+00 1.7229E-02 1.0000E+00 6 1.5712E-02 9.9912E-01 1.7177E-02 1.0000E+00 7 1.4650E-02 9.9031E-01 1.6843E-02 1.0000E+00 8 1.4167E-02 9.9031E-01 1.7452E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 128 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 9.171101E-01 0.000000E+00 7.651381E-03 7.295308E+00 8.192805E+00 0.000000E+00 2 -3.215435E-03 0.000000E+00 -6.199078E-03 4.847121E-01 4.839897E-01 0.000000E+00 3 2.468038E-03 0.000000E+00 -6.521374E-03 1.995479E-01 2.128794E-01 0.000000E+00 4 -1.357081E-04 0.000000E+00 -1.947044E-02 1.690964E-02 2.278155E-02 0.000000E+00 5 8.633858E-05 0.000000E+00 4.330808E-01 3.475748E-03 3.810784E-03 0.000000E+00 6 -3.932026E-07 0.000000E+00 1.828105E-01 4.292129E-05 4.276403E-05 0.000000E+00 7 1.262401E-07 0.000000E+00 1.949390E-01 2.371155E-06 2.943214E-06 0.000000E+00 8 2.885678E-08 0.000000E+00 1.300223E-01 1.234114E-06 1.165203E-06 0.000000E+00 :INFO : / 0.452D+01 0.795D+01 :INFO : Ratio Explained 1.906E-07 Expected diagonalization 4.5019E-06 2.5000E-04 :INFO : Singular value 8.262E+00 Weight 1.000E+00 Projections 6.497E-04 -2.903E-03 :INFO : Singular value 4.897E-01 Weight 1.000E+00 Projections 9.518E-04 -3.286E-03 :INFO : Singular value 2.162E-01 Weight 1.000E+00 Projections 3.682E-03 -1.916E-03 :INFO : Singular value 2.251E-02 Weight 9.999E-01 Projections 3.190E-03 -1.126E-03 :INFO : Singular value 3.725E-03 Weight 9.955E-01 Projections 1.720E-05 1.765E-03 :INFO : Singular value 4.278E-05 Weight 2.845E-02 Projections -6.768E-04 2.022E-04 :INFO : Singular value 2.947E-06 Weight 1.389E-04 Projections -4.974E-04 4.738E-06 :INFO : Singular value 1.162E-06 Weight 2.162E-05 Projections 1.249E-03 6.740E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 161.87 1.526E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 176.64 2.530E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.96 :INFO : Bounds 0.142D-01 0.200D+00 0.952D+01 0.142D-01 :DIRM : MEMORY 8/8 RESCALE 4.53 RED 0.961 PRED 0.017 NEXT 0.016 COND 1.03E+00 :INFOA : Angle MSEC to MSR1 Full 2.36 Limited by Atoms F by Step F :DIRP : |MSR1|= 7.012E-05 |PRATT|= 6.972E-03 ANGLE= 171.7 DEGREES :DIRQ : |MSR1|= 3.865E-05 |PRATT|= 4.460E-03 ANGLE= 117.1 DEGREES :DIR : |MSR1|= 8.007E-05 |PRATT|= 8.276E-03 ANGLE= 148.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.014 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3200760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228307 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418733 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76846547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.789 -0.673 -5.749 0.000 partial forces :FOR003: 3.ATOM 22.983 -22.497 4.701 0.000 partial forces :FOR004: 4.ATOM 21.758 11.144 14.553 11.723 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.749 0.000 -0.673 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.497 partial forces :FCA004: 4.ATOM 11.144 14.553 11.723 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.749444816 0.000000000 -0.673064030 partial forces :FGL003: 3.ATOM 4.700922195 0.000000000 -22.496937975 partial forces :FGL004: 4.ATOM 11.144315021 14.553406257 11.722859057 partial forces ------- LaVO3.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24375E+00 :EFG001: EFG = 1.99682 *10**21 V / m**2 V20 TOT/SRF= -1.13869 -0.02556 V22 TOT/SRF= 0.46275 0.00617 V22M TOT/SRF= -1.25644 -0.04715 V21 TOT/SRF= -0.42951 -0.00652 V21M TOT/SRF= -0.54954 -0.00487 1.12017 -1.25644 -0.42951 1.99682 0.00000 0.00000 -1.25644 0.19468 -0.54954 0.00000 -0.23331 0.00000 -0.42951 -0.54954 -1.31485 0.00000 0.00000 -1.76351 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0147 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76631 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41551 *10**21 V / m**2 V20 TOT/SRF= 2.61630 0.00735 V22 TOT/SRF= -3.41746 -0.01249 V22M TOT/SRF= 9.29675 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92798 9.29675 0.00000 -11.41551 0.00000 0.00000 9.29675 1.90693 0.00000 0.00000 8.39446 0.00000 0.00000 0.00000 3.02105 0.00000 0.00000 3.02105 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47071 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96568 *10**21 V / m**2 V20 TOT/SRF= 3.43438 0.62774 V22 TOT/SRF= -0.70758 0.09527 V22M TOT/SRF= -0.30505 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69042 -0.30505 0.00000 -2.75338 0.00000 0.00000 -0.30505 -1.27526 0.00000 0.00000 -1.21230 0.00000 0.00000 0.00000 3.96568 0.00000 0.00000 3.96568 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38860 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81082 *10**21 V / m**2 V20 TOT/SRF= 1.06728 0.16535 V22 TOT/SRF= 1.30213 0.27923 V22M TOT/SRF= -0.52992 0.06379 V21 TOT/SRF= -2.82732 -0.53494 V21M TOT/SRF= -0.81817 0.01568 0.68594 -0.52992 -2.82732 3.81082 0.00000 0.00000 -0.52992 -1.91832 -0.81817 0.00000 -2.84711 0.00000 -2.82732 -0.81817 1.23238 0.00000 0.00000 -0.96370 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49423 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.441179872 -0.987331769 -5.350851744 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.839490406 -53.767159096 21.318988089 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.756858264 26.970886219 42.893396520 37.029057384 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457090E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457090E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187623E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187623E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233179E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233179E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192418E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192418E-03 :DEN : DENSITY INTEGRAL = -30184.33024779 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 178 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 170 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228624 -4.0226669 -4.0224906 -4.0223089 -2.1128865 :EIG00006: -2.1119689 -2.1118714 -2.1106968 -2.1008448 -2.1006069 :EIG00011: -2.0997595 -2.0995176 -2.0969128 -2.0963572 -2.0953134 :EIG00016: -2.0950110 -1.6363813 -1.6317423 -1.6276623 -1.6243854 :EIG00021: -0.7223274 -0.6818212 -0.6774776 -0.6646598 -0.6567330 :EIG00026: -0.6532325 -0.6304259 -0.6301288 -0.6256487 -0.6223977 :EIG00031: -0.6103544 -0.6081059 -0.4456922 -0.4410265 -0.4370407 :EIG00036: -0.4338027 -0.4214454 -0.4150591 -0.4123091 -0.4094901 :EIG00041: -0.4072460 -0.3813742 -0.3613004 -0.3586732 0.2400146 :EIG00046: 0.2597994 0.2707407 0.2765119 0.3162995 0.3192584 :EIG00051: 0.3225767 0.3490323 0.3503294 0.3521335 0.3617445 :EIG00056: 0.3690251 0.3768630 0.3775936 0.3837146 0.3847369 :EIG00061: 0.3890010 0.3955439 0.4069079 0.4268217 0.4323786 :EIG00066: 0.4506098 0.4594161 0.4722076 0.4788178 0.4810482 :EIG00071: 0.4988776 0.5094775 0.5147850 0.5163007 0.5196441 :EIG00076: 0.5271545 0.5412533 0.5505226 0.5530079 0.5584466 :EIG00081: 0.7171077 0.7286796 0.7309125 0.7435304 0.8044246 :EIG00086: 0.8047807 0.8208448 0.8294681 0.8368425 0.8403695 :EIG00091: 0.8505980 0.8517224 0.8999597 0.9051289 0.9069527 :EIG00096: 0.9136941 0.9151485 0.9201674 0.9217959 0.9252382 :EIG00101: 0.9291693 0.9310142 0.9320513 0.9331065 0.9341530 :EIG00106: 0.9374058 0.9387363 0.9388367 0.9393998 0.9406312 :EIG00111: 0.9432629 0.9444473 0.9454861 0.9481966 0.9486477 :EIG00116: 0.9499726 0.9514121 0.9527451 0.9547397 0.9553764 :EIG00121: 0.9561371 0.9590918 0.9596766 0.9621606 0.9711070 :EIG00126: 0.9937720 1.0072272 1.0137496 1.0160156 1.0207348 :EIG00131: 1.0486587 1.0757638 1.0829997 1.0982417 1.0992425 :EIG00136: 1.1002770 1.1064326 1.1133903 1.1190975 1.1341353 :EIG00141: 1.1368203 1.1606494 1.1944348 1.1991768 1.2131499 :EIG00146: 1.2257140 1.2283743 1.2356177 1.2441107 1.3783371 :EIG00151: 1.4538468 1.4625021 1.5237472 1.5531791 1.5910504 :EIG00156: 1.6538996 1.6833432 1.6872941 1.6936275 1.7096606 :EIG00161: 1.7201153 1.7325497 1.7492394 1.7607438 1.7721011 :EIG00166: 1.7729942 1.7886890 1.8136586 1.8147312 1.8312769 :EIG00171: 1.8375882 1.8764953 1.8909687 1.9086231 1.9132140 :EIG00176: 1.9480199 1.9626998 1.9673376 1.9979977 2.0056841 :EIG00181: 2.0506842 2.0674153 2.0757688 2.1087260 2.1123446 :EIG00186: 2.1399630 2.1451788 2.1517881 2.1595875 2.2357843 :EIG00191: 2.2456718 2.2485002 2.2676483 2.2740234 2.2902336 :EIG00196: 2.3013264 2.3063225 2.3248770 2.3275397 2.4013336 :EIG00201: 2.4089786 2.4188634 2.4373585 2.4658372 2.4814201 :EIG00206: 2.4942598 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4122 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5012 0.3746 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3472 0.1517 0.3664 2.3617 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11295 -1.22250 0.18908 -1.30203 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724369 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4340 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92158 9.28289 1.90317 3.01841 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641940 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8932 0.4084 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40660 -0.22394 -0.76040 3.16700 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48106 -0.60755 -1.50410 1.02303 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.938728 :SUM : SUM OF EIGENVALUES = -84.997303832 :XSUM : SUM OF EIGENVALUES = -118.383137831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0986829813 Phidc= 30.5034321251 Eimp-TrlogGimp= -2.89380956115 Tr(Sigma*G)/2-Phidc= -19.4047491438 = 16.8328036597 sum_i Sigma_oo(i)*n(i)/2= 17.440330305 *n/2= 17.5241735122 :EORB -5.7048915244 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077011190 Ry :2S 001: 2S -43.154910426 Ry :2PP001: 2P* -36.189591212 Ry :2P 001: 2P -35.667933577 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.506292588 0.313767800 -0.397343621 0.000000000 :1S 002: 1S -2844.592411479 Ry :2S 002: 2S -451.578033951 Ry :2PP002: 2P* -425.792139562 Ry :2P 002: 2P -395.426864076 Ry :3S 002: 3S -95.583419310 Ry :3PP002: 3P* -84.717434372 Ry :3P 002: 3P -78.798955755 Ry :3DD002: 3D* -59.777135221 Ry :3D 002: 3D -58.510980744 Ry :4S 002: 4S -18.288236548 Ry :4PP002: 4P* -14.291302576 Ry :4P 002: 4P -13.033392972 Ry :4DD002: 4D* -6.484636640 Ry :4D 002: 4D -6.266465378 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.412845598 31.270922793 -16.619236475 0.000000000 :1S 003: 1S -36.456925428 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.159576773 -15.826702385 -28.340641627 -25.306803114 :1S 004: 1S -36.455203394 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215547 0.000000 9866.113982 9983.329529 :RTO002: 2 491.749430 0.000000 537553.463096 538045.212525 :RTO003: 3 14.967858 0.000000 304.062655 319.030513 :RTO004: 4 14.962358 0.000000 304.064467 319.026824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2445085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5340816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228387 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419398 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93302 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3200760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228307 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418733 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000771 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000218 :DIS : CHARGE DISTANCE ( 0.0019164 for atom 1 spin 1) 0.0004116 :BIG check (qbig,qrms,qtot) 0.639D-03 0.607D-03 0.412D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51020 DISTAN 3.539E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.236E-03 % Step History 1 1.8673E-02 1.5815E-01 2.0230E-02 1.0000E+00 2 2.1312E-02 9.5425E-01 1.6805E-01 1.0000E+00 3 2.3318E-02 9.9990E+00 1.8163E-01 1.0000E+00 4 1.8052E-02 1.0029E+00 1.7229E-02 1.0000E+00 5 1.5712E-02 9.9912E-01 1.7177E-02 1.0000E+00 6 1.4650E-02 9.9031E-01 1.6843E-02 1.0000E+00 7 1.4167E-02 9.6079E-01 1.7452E-02 1.0000E+00 8 1.4243E-02 9.6079E-01 1.5753E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 129 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.385852E+00 0.000000E+00 -2.203593E-03 6.053193E+00 7.126549E+00 0.000000E+00 2 2.354551E-01 0.000000E+00 1.586547E-03 1.367699E+00 1.816019E+00 0.000000E+00 3 -5.746230E-04 0.000000E+00 -1.055381E-02 5.070467E-01 5.963995E-01 0.000000E+00 4 -1.114663E-04 0.000000E+00 6.970131E-01 4.423180E-02 5.913177E-02 0.000000E+00 5 9.769427E-05 7.522831E-05 2.657693E-01 2.047041E-02 1.621456E-02 0.000000E+00 6 9.769427E-05 -7.522831E-05 2.886166E-01 7.338221E-03 6.479146E-03 0.000000E+00 7 -6.107022E-09 0.000000E+00 1.180429E-01 1.963534E-05 2.243084E-05 0.000000E+00 8 -1.985093E-07 0.000000E+00 2.625456E-01 1.383764E-06 1.431847E-06 0.000000E+00 :INFO : / 0.252D+01 0.437D+01 :INFO : Ratio Explained 2.271E-07 Expected diagonalization 3.4624E+00 2.5000E-04 :INFO : Singular value 7.212E+00 Weight 1.000E+00 Projections 1.473E-03 -2.687E-03 :INFO : Singular value 1.844E+00 Weight 1.000E+00 Projections 3.394E-03 -3.088E-03 :INFO : Singular value 5.976E-01 Weight 1.000E+00 Projections 3.215E-03 4.022E-04 :INFO : Singular value 5.966E-02 Weight 1.000E+00 Projections -4.757E-05 -2.677E-03 :INFO : Singular value 1.588E-02 Weight 9.998E-01 Projections -2.653E-04 4.969E-04 :INFO : Singular value 6.372E-03 Weight 9.985E-01 Projections -2.206E-04 -2.401E-05 :INFO : Singular value 2.245E-05 Weight 7.996E-03 Projections 3.908E-04 9.052E-05 :INFO : Singular value 1.430E-06 Weight 3.273E-05 Projections -2.011E-04 6.349E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 124.09 9.414E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 9.99 1.852E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.41 :INFO : Bounds 0.141D-01 0.200D+00 0.955D+01 0.141D-01 :DIRM : MEMORY 8/8 RESCALE 4.07 RED 1.029 PRED 0.016 NEXT 0.016 COND 9.01E-01 :INFOA : Angle MSEC to MSR1 Full 27.99 Limited by Atoms F by Step F :DIRP : |MSR1|= 8.243E-06 |PRATT|= 6.493E-03 ANGLE= 151.3 DEGREES :DIRQ : |MSR1|= 1.615E-05 |PRATT|= 4.523E-03 ANGLE= 89.4 DEGREES :DIR : |MSR1|= 1.813E-05 |PRATT|= 7.913E-03 ANGLE= 108.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.014 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3200773 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228320 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418731 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366125 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76842467 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.788 -0.674 -5.748 0.000 partial forces :FOR003: 3.ATOM 22.982 -22.496 4.700 0.000 partial forces :FOR004: 4.ATOM 21.757 11.144 14.553 11.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.748 0.000 -0.674 partial forces :FCA003: 3.ATOM 4.700 0.000 -22.496 partial forces :FCA004: 4.ATOM 11.144 14.553 11.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.748195365 0.000000000 -0.673563969 partial forces :FGL003: 3.ATOM 4.699751614 0.000000000 -22.496236303 partial forces :FGL004: 4.ATOM 11.144183834 14.552754893 11.722254270 partial forces ------- LaVO3.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24375E+00 :EFG001: EFG = 1.99673 *10**21 V / m**2 V20 TOT/SRF= -1.13864 -0.02556 V22 TOT/SRF= 0.46273 0.00617 V22M TOT/SRF= -1.25637 -0.04715 V21 TOT/SRF= -0.42949 -0.00652 V21M TOT/SRF= -0.54953 -0.00487 1.12013 -1.25637 -0.42949 1.99673 0.00000 0.00000 -1.25637 0.19466 -0.54953 0.00000 -0.23330 0.00000 -0.42949 -0.54953 -1.31479 0.00000 0.00000 -1.76344 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6927 1.0000 0.5222 -0.0147 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76632 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41551 *10**21 V / m**2 V20 TOT/SRF= 2.61631 0.00735 V22 TOT/SRF= -3.41746 -0.01249 V22M TOT/SRF= 9.29676 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92799 9.29676 0.00000 -11.41551 0.00000 0.00000 9.29676 1.90693 0.00000 0.00000 8.39446 0.00000 0.00000 0.00000 3.02106 0.00000 0.00000 3.02106 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47071 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96571 *10**21 V / m**2 V20 TOT/SRF= 3.43440 0.62775 V22 TOT/SRF= -0.70757 0.09527 V22M TOT/SRF= -0.30504 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69042 -0.30504 0.00000 -2.75338 0.00000 0.00000 -0.30504 -1.27528 0.00000 0.00000 -1.21233 0.00000 0.00000 0.00000 3.96571 0.00000 0.00000 3.96571 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38859 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81084 *10**21 V / m**2 V20 TOT/SRF= 1.06728 0.16535 V22 TOT/SRF= 1.30214 0.27923 V22M TOT/SRF= -0.52992 0.06379 V21 TOT/SRF= -2.82733 -0.53494 V21M TOT/SRF= -0.81816 0.01568 0.68594 -0.52992 -2.82733 3.81084 0.00000 0.00000 -0.52992 -1.91834 -0.81816 0.00000 -2.84712 0.00000 -2.82733 -0.81816 1.23239 0.00000 0.00000 -0.96373 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49422 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.437606819 -0.988338567 -5.347032336 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.839239192 -53.767199257 21.318205233 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.756713528 26.970987953 42.893303247 37.028846030 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457089E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457089E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187626E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187626E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233175E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233175E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192412E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192412E-03 :DEN : DENSITY INTEGRAL = -30184.33047461 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 187 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228628 -4.0226673 -4.0224910 -4.0223093 -2.1128865 :EIG00006: -2.1119689 -2.1118714 -2.1106968 -2.1008453 -2.1006074 :EIG00011: -2.0997600 -2.0995181 -2.0969136 -2.0963579 -2.0953141 :EIG00016: -2.0950117 -1.6363804 -1.6317415 -1.6276614 -1.6243845 :EIG00021: -0.7223275 -0.6818212 -0.6774775 -0.6646598 -0.6567329 :EIG00026: -0.6532324 -0.6304260 -0.6301289 -0.6256486 -0.6223978 :EIG00031: -0.6103544 -0.6081061 -0.4456916 -0.4410258 -0.4370400 :EIG00036: -0.4338019 -0.4214447 -0.4150584 -0.4123084 -0.4094894 :EIG00041: -0.4072454 -0.3813736 -0.3612999 -0.3586726 0.2400145 :EIG00046: 0.2597992 0.2707406 0.2765118 0.3162994 0.3192581 :EIG00051: 0.3225763 0.3490322 0.3503294 0.3521334 0.3617444 :EIG00056: 0.3690251 0.3768630 0.3775935 0.3837145 0.3847369 :EIG00061: 0.3890010 0.3955438 0.4069078 0.4268218 0.4323786 :EIG00066: 0.4506098 0.4594161 0.4722076 0.4788179 0.4810482 :EIG00071: 0.4988776 0.5094775 0.5147850 0.5163005 0.5196439 :EIG00076: 0.5271543 0.5412532 0.5505225 0.5530079 0.5584465 :EIG00081: 0.7171076 0.7286793 0.7309122 0.7435301 0.8044243 :EIG00086: 0.8047805 0.8208448 0.8294678 0.8368422 0.8403692 :EIG00091: 0.8505981 0.8517222 0.8999596 0.9051285 0.9069526 :EIG00096: 0.9136947 0.9151490 0.9201684 0.9217968 0.9252392 :EIG00101: 0.9291701 0.9310149 0.9320519 0.9331075 0.9341540 :EIG00106: 0.9374068 0.9387372 0.9388377 0.9394008 0.9406322 :EIG00111: 0.9432637 0.9444484 0.9454872 0.9481976 0.9486487 :EIG00116: 0.9499736 0.9514131 0.9527462 0.9547407 0.9553775 :EIG00121: 0.9561381 0.9590927 0.9596776 0.9621616 0.9711078 :EIG00126: 0.9937727 1.0072271 1.0137500 1.0160161 1.0207351 :EIG00131: 1.0486592 1.0757640 1.0829999 1.0982418 1.0992426 :EIG00136: 1.1002772 1.1064329 1.1133906 1.1190978 1.1341353 :EIG00141: 1.1368205 1.1606498 1.1944354 1.1991774 1.2131503 :EIG00146: 1.2257145 1.2283748 1.2356181 1.2441112 1.3783373 :EIG00151: 1.4538470 1.4625023 1.5237475 1.5531794 1.5910507 :EIG00156: 1.6538996 1.6833434 1.6872943 1.6936278 1.7096607 :EIG00161: 1.7201154 1.7325499 1.7492396 1.7607438 1.7721010 :EIG00166: 1.7729944 1.7886891 1.8136588 1.8147313 1.8312771 :EIG00171: 1.8375884 1.8764955 1.8909689 1.9086233 1.9132142 :EIG00176: 1.9480201 1.9627000 1.9673377 1.9979978 2.0056842 :EIG00181: 2.0506842 2.0674154 2.0757690 2.1087261 2.1123446 :EIG00186: 2.1399634 2.1451789 2.1517883 2.1595877 2.2357846 :EIG00191: 2.2456722 2.2485004 2.2676485 2.2740237 2.2902338 :EIG00196: 2.3013266 2.3063227 2.3248771 2.3275399 2.4013337 :EIG00201: 2.4089788 2.4188636 2.4373586 2.4658374 2.4814202 :EIG00206: 2.4942599 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.534084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4122 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5012 0.3746 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3472 0.1517 0.3664 2.3617 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11297 -1.22254 0.18908 -1.30206 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724351 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4340 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92158 9.28290 1.90317 3.01841 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641940 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8932 0.4084 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40661 -0.22394 -0.76041 3.16702 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48107 -0.60755 -1.50411 1.02304 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.938734 :SUM : SUM OF EIGENVALUES = -84.997297098 :XSUM : SUM OF EIGENVALUES = -118.383142208 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0986829813 Phidc= 30.5034321251 Eimp-TrlogGimp= -2.89380956115 Tr(Sigma*G)/2-Phidc= -19.4047491438 = 16.8328036597 sum_i Sigma_oo(i)*n(i)/2= 17.440330305 *n/2= 17.5241735122 :EORB -5.7048915244 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077011284 Ry :2S 001: 2S -43.154910667 Ry :2PP001: 2P* -36.189591435 Ry :2P 001: 2P -35.667933802 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.509163760 0.314504468 -0.400418124 0.000000000 :1S 002: 1S -2844.592410034 Ry :2S 002: 2S -451.578032599 Ry :2PP002: 2P* -425.792138199 Ry :2P 002: 2P -395.426862718 Ry :3S 002: 3S -95.583418017 Ry :3PP002: 3P* -84.717433076 Ry :3P 002: 3P -78.798954462 Ry :3DD002: 3D* -59.777133922 Ry :3D 002: 3D -58.510979446 Ry :4S 002: 4S -18.288235293 Ry :4PP002: 4P* -14.291301323 Ry :4P 002: 4P -13.033391722 Ry :4DD002: 4D* -6.484635404 Ry :4D 002: 4D -6.266464144 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.412913653 31.271126116 -16.618998912 0.000000000 :1S 003: 1S -36.456925430 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.159730525 -15.826844540 -28.340787324 -25.306801114 :1S 004: 1S -36.455203782 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215533 0.000000 9866.113979 9983.329512 :RTO002: 2 491.747861 0.000000 537553.463074 538045.210934 :RTO003: 3 14.967857 0.000000 304.062655 319.030512 :RTO004: 4 14.962368 0.000000 304.064467 319.026835 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2445053 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5340837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228206 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419400 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93297 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3200773 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228320 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418731 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366125 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000220 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000775 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000235 :DIS : CHARGE DISTANCE ( 0.0019180 for atom 1 spin 1) 0.0004129 :BIG check (qbig,qrms,qtot) 0.639D-03 0.607D-03 0.413D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51020 DISTAN 3.525E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.237E-03 % Step History 1 2.1312E-02 9.5425E-01 1.6805E-01 1.0000E+00 2 2.3318E-02 9.9990E+00 1.8163E-01 1.0000E+00 3 1.8052E-02 1.0029E+00 1.7229E-02 1.0000E+00 4 1.5712E-02 9.9912E-01 1.7177E-02 1.0000E+00 5 1.4650E-02 9.9031E-01 1.6843E-02 1.0000E+00 6 1.4167E-02 9.6079E-01 1.7452E-02 1.0000E+00 7 1.4243E-02 1.0291E+00 1.5753E-02 1.0000E+00 8 1.4095E-02 1.0291E+00 1.5708E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 130 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.417528E+00 0.000000E+00 2.446469E-03 5.607722E+00 6.672710E+00 0.000000E+00 2 3.752215E-01 0.000000E+00 -9.306794E-03 1.939866E+00 2.531232E+00 0.000000E+00 3 -1.976192E-03 0.000000E+00 6.566984E-01 3.893964E-01 5.065946E-01 0.000000E+00 4 6.370673E-05 5.089709E-05 2.611769E-01 5.576825E-02 7.320470E-02 0.000000E+00 5 6.370673E-05 -5.089709E-05 2.789494E-01 6.936723E-03 6.792504E-03 0.000000E+00 6 -2.542551E-05 0.000000E+00 1.366157E-01 2.667723E-04 2.933342E-04 0.000000E+00 7 -2.929665E-06 0.000000E+00 3.460247E-01 4.314075E-05 4.457890E-05 0.000000E+00 8 1.390238E-08 0.000000E+00 1.182675E-01 1.100553E-06 1.112262E-06 0.000000E+00 :INFO : / 0.235D+01 0.396D+01 :INFO : Ratio Explained 7.678E-07 Expected diagonalization 4.3387E+00 2.5000E-04 :INFO : Singular value 6.721E+00 Weight 1.000E+00 Projections 2.622E-03 -2.150E-03 :INFO : Singular value 2.563E+00 Weight 1.000E+00 Projections 4.307E-03 -3.327E-03 :INFO : Singular value 5.044E-01 Weight 1.000E+00 Projections -1.331E-03 1.334E-03 :INFO : Singular value 7.247E-02 Weight 1.000E+00 Projections 5.015E-04 2.705E-03 :INFO : Singular value 6.823E-03 Weight 9.987E-01 Projections 1.868E-04 9.781E-04 :INFO : Singular value 2.906E-04 Weight 5.746E-01 Projections 1.157E-03 2.198E-03 :INFO : Singular value 4.458E-05 Weight 3.081E-02 Projections -2.311E-04 -6.320E-04 :INFO : Singular value 1.112E-06 Weight 1.979E-05 Projections -1.452E-03 2.533E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 100.61 1.071E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 133.71 8.786E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.57 :INFO : Bounds 0.140D-01 0.200D+00 0.452D+01 0.140D-01 :DIRM : MEMORY 8/8 RESCALE 3.63 RED 0.998 PRED 0.016 NEXT 0.033 COND 8.40E-01 :INFOA : Angle MSEC to MSR1 Full 2.91 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.208E-04 |PRATT|= 5.778E-03 ANGLE= 29.5 DEGREES :DIRQ : |MSR1|= 5.436E-04 |PRATT|= 4.527E-03 ANGLE= 73.1 DEGREES :DIR : |MSR1|= 5.867E-04 |PRATT|= 7.340E-03 ANGLE= 65.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.014 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3196493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418910 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366209 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76842124 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.787 -0.674 -5.747 0.000 partial forces :FOR003: 3.ATOM 22.982 -22.496 4.699 0.000 partial forces :FOR004: 4.ATOM 21.757 11.144 14.553 11.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.747 0.000 -0.674 partial forces :FCA003: 3.ATOM 4.699 0.000 -22.496 partial forces :FCA004: 4.ATOM 11.144 14.553 11.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.747450460 0.000000000 -0.673834099 partial forces :FGL003: 3.ATOM 4.699206321 0.000000000 -22.496073141 partial forces :FGL004: 4.ATOM 11.144143413 14.552515923 11.722044916 partial forces ------- LaVO3.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24375E+00 :EFG001: EFG = 1.99363 *10**21 V / m**2 V20 TOT/SRF= -1.13699 -0.02552 V22 TOT/SRF= 0.46234 0.00617 V22M TOT/SRF= -1.25422 -0.04711 V21 TOT/SRF= -0.42884 -0.00650 V21M TOT/SRF= -0.54896 -0.00485 1.11878 -1.25422 -0.42884 1.99363 0.00000 0.00000 -1.25422 0.19410 -0.54896 0.00000 -0.23265 0.00000 -0.42884 -0.54896 -1.31289 0.00000 0.00000 -1.76098 MAIN DIRECTIONS OF THE EFG 1.0000 0.6810 0.3764 -0.6925 1.0000 0.5222 -0.0147 -0.7785 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76661 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41585 *10**21 V / m**2 V20 TOT/SRF= 2.61651 0.00735 V22 TOT/SRF= -3.41755 -0.01249 V22M TOT/SRF= 9.29696 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92819 9.29696 0.00000 -11.41585 0.00000 0.00000 9.29696 1.90691 0.00000 0.00000 8.39457 0.00000 0.00000 0.00000 3.02129 0.00000 0.00000 3.02129 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47069 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96584 *10**21 V / m**2 V20 TOT/SRF= 3.43452 0.62774 V22 TOT/SRF= -0.70727 0.09527 V22M TOT/SRF= -0.30484 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69019 -0.30484 0.00000 -2.75309 0.00000 0.00000 -0.30484 -1.27565 0.00000 0.00000 -1.21275 0.00000 0.00000 0.00000 3.96584 0.00000 0.00000 3.96584 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38840 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.81097 *10**21 V / m**2 V20 TOT/SRF= 1.06732 0.16535 V22 TOT/SRF= 1.30226 0.27924 V22M TOT/SRF= -0.52973 0.06379 V21 TOT/SRF= -2.82740 -0.53494 V21M TOT/SRF= -0.81796 0.01568 0.68604 -0.52973 -2.82740 3.81097 0.00000 0.00000 -0.52973 -1.91847 -0.81796 0.00000 -2.84691 0.00000 -2.82740 -0.81796 1.23243 0.00000 0.00000 -0.96405 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6836 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49406 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.297731878 -1.023295610 -5.197963942 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.827502061 -53.762224455 21.298901761 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.744507008 26.969399882 42.884159992 37.019906151 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457064E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457064E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187644E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187644E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232931E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232931E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192111E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192111E-03 :DEN : DENSITY INTEGRAL = -30184.33389989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92822 -0.92822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82708 -0.92822 -0.89886 v5,v5c,v5x -1.82708 -0.92822 -0.89886 :VZERY:v0,v0c,v0x -1.22121 -0.29033 -0.93088 v5,v5c,v5x -1.22121 -0.29033 -0.93088 :VZERX:v0,v0c,v0x -1.87917 -0.96768 -0.91149 v5,v5c,v5x -1.87917 -0.96768 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 106 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 186 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 202 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228403 -4.0226449 -4.0224685 -4.0222869 -2.1128528 :EIG00006: -2.1119353 -2.1118377 -2.1106630 -2.1008276 -2.1005897 :EIG00011: -2.0997430 -2.0995002 -2.0969033 -2.0963471 -2.0953040 :EIG00016: -2.0950016 -1.6363782 -1.6317391 -1.6276591 -1.6243821 :EIG00021: -0.7223323 -0.6818221 -0.6774778 -0.6646607 -0.6567301 :EIG00026: -0.6532310 -0.6304303 -0.6301326 -0.6256463 -0.6224017 :EIG00031: -0.6103519 -0.6081111 -0.4456925 -0.4410251 -0.4370393 :EIG00036: -0.4338010 -0.4214448 -0.4150579 -0.4123085 -0.4094887 :EIG00041: -0.4072443 -0.3813733 -0.3613000 -0.3586730 0.2400140 :EIG00046: 0.2597971 0.2707357 0.2765177 0.3163053 0.3192575 :EIG00051: 0.3225761 0.3490275 0.3503266 0.3521292 0.3617414 :EIG00056: 0.3690250 0.3768653 0.3775944 0.3837143 0.3847362 :EIG00061: 0.3889996 0.3955426 0.4069047 0.4268274 0.4323840 :EIG00066: 0.4506113 0.4594163 0.4722074 0.4788207 0.4810462 :EIG00071: 0.4988782 0.5094767 0.5147851 0.5162960 0.5196395 :EIG00076: 0.5271497 0.5412501 0.5505206 0.5530073 0.5584445 :EIG00081: 0.7171247 0.7286887 0.7309229 0.7435401 0.8044354 :EIG00086: 0.8047954 0.8208636 0.8294776 0.8368544 0.8403809 :EIG00091: 0.8506169 0.8517353 0.8999717 0.9051411 0.9069644 :EIG00096: 0.9136974 0.9151533 0.9201729 0.9218018 0.9252435 :EIG00101: 0.9291764 0.9310218 0.9320597 0.9331126 0.9341593 :EIG00106: 0.9374119 0.9387427 0.9388435 0.9394063 0.9406367 :EIG00111: 0.9432711 0.9444542 0.9454927 0.9482032 0.9486543 :EIG00116: 0.9499788 0.9514185 0.9527518 0.9547458 0.9553833 :EIG00121: 0.9561436 0.9590983 0.9596823 0.9621666 0.9711101 :EIG00126: 0.9937744 1.0072421 1.0137498 1.0160156 1.0207332 :EIG00131: 1.0486571 1.0757723 1.0829999 1.0982462 1.0992462 :EIG00136: 1.1002802 1.1064336 1.1133918 1.1190965 1.1341429 :EIG00141: 1.1368234 1.1606504 1.1944334 1.1991754 1.2131477 :EIG00146: 1.2257128 1.2283739 1.2356163 1.2441098 1.3783351 :EIG00151: 1.4538451 1.4624985 1.5237445 1.5531777 1.5910490 :EIG00156: 1.6539004 1.6833415 1.6872905 1.6936260 1.7096599 :EIG00161: 1.7201161 1.7325470 1.7492363 1.7607407 1.7721008 :EIG00166: 1.7729939 1.7886880 1.8136569 1.8147302 1.8312779 :EIG00171: 1.8375871 1.8764954 1.8909688 1.9086226 1.9132156 :EIG00176: 1.9480185 1.9626989 1.9673354 1.9979935 2.0056812 :EIG00181: 2.0506820 2.0674149 2.0757671 2.1087258 2.1123443 :EIG00186: 2.1399603 2.1451798 2.1517886 2.1595867 2.2357825 :EIG00191: 2.2456717 2.2484977 2.2676464 2.2740225 2.2902311 :EIG00196: 2.3013239 2.3063204 2.3248738 2.3275363 2.4013315 :EIG00201: 2.4089764 2.4188614 2.4373566 2.4658339 2.4814165 :EIG00206: 2.4942567 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4121 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5011 0.3746 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3474 0.1517 0.3663 2.3616 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11382 -1.22359 0.18903 -1.30286 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2947 0.4584 0.3629 0.4339 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92161 9.28305 1.90294 3.01867 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641929 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6853 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8932 0.4084 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40640 -0.22393 -0.76009 3.16649 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48103 -0.60758 -1.50394 1.02291 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.938475 :SUM : SUM OF EIGENVALUES = -84.996790568 :XSUM : SUM OF EIGENVALUES = -118.382355037 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0986829813 Phidc= 30.5034321251 Eimp-TrlogGimp= -2.89380956115 Tr(Sigma*G)/2-Phidc= -19.4047491438 = 16.8328036597 sum_i Sigma_oo(i)*n(i)/2= 17.440330305 *n/2= 17.5241735122 :EORB -5.7048915244 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076984978 Ry :2S 001: 2S -43.154878948 Ry :2PP001: 2P* -36.189560210 Ry :2P 001: 2P -35.667902547 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.626466511 0.340130048 -0.526091095 0.000000000 :1S 002: 1S -2844.592401518 Ry :2S 002: 2S -451.578025133 Ry :2PP002: 2P* -425.792130651 Ry :2P 002: 2P -395.426855212 Ry :3S 002: 3S -95.583410751 Ry :3PP002: 3P* -84.717425801 Ry :3P 002: 3P -78.798947191 Ry :3DD002: 3D* -59.777126672 Ry :3D 002: 3D -58.510972198 Ry :4S 002: 4S -18.288227658 Ry :4PP002: 4P* -14.291293695 Ry :4P 002: 4P -13.033384087 Ry :4DD002: 4D* -6.484627928 Ry :4D 002: 4D -6.266456684 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.406982542 31.266751933 -16.614591067 0.000000000 :1S 003: 1S -36.456906246 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.153519573 -15.825780593 -28.336633061 -25.302017086 :1S 004: 1S -36.455204105 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215007 0.000000 9866.114028 9983.329035 :RTO002: 2 491.758975 0.000000 537553.462939 538045.221914 :RTO003: 3 14.967882 0.000000 304.062651 319.030533 :RTO004: 4 14.962558 0.000000 304.064477 319.027035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2446125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5339911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419291 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93298 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3196493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418910 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366209 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000315 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000485 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000582 :DIS : CHARGE DISTANCE ( 0.0017807 for atom 1 spin 1) 0.0003954 :BIG check (qbig,qrms,qtot) 0.594D-03 0.564D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51015 DISTAN 3.406E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.147E-03 % Step History 1 2.3318E-02 9.9990E+00 1.8163E-01 1.0000E+00 2 1.8052E-02 1.0029E+00 1.7229E-02 1.0000E+00 3 1.5712E-02 9.9912E-01 1.7177E-02 1.0000E+00 4 1.4650E-02 9.9031E-01 1.6843E-02 1.0000E+00 5 1.4167E-02 9.6079E-01 1.7452E-02 1.0000E+00 6 1.4243E-02 1.0291E+00 1.5753E-02 1.0000E+00 7 1.4095E-02 9.9782E-01 1.5708E-02 1.0000E+00 8 1.4017E-02 9.9782E-01 3.3183E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 131 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.297974E+00 0.000000E+00 -2.619957E-02 6.974659E+00 1.222570E+01 0.000000E+00 2 1.042076E-02 0.000000E+00 7.646887E-01 9.329402E-01 9.882620E-01 0.000000E+00 3 1.970556E-04 9.744910E-05 7.258019E-01 8.606368E-02 8.620170E-02 0.000000E+00 4 1.970556E-04 -9.744910E-05 7.317363E-01 5.072748E-03 7.408279E-03 0.000000E+00 5 3.466610E-05 0.000000E+00 7.493719E-01 1.086594E-03 1.097483E-03 0.000000E+00 6 1.358235E-05 0.000000E+00 8.088607E-01 1.767472E-04 1.701973E-04 0.000000E+00 7 1.006653E-09 0.000000E+00 7.766851E-01 1.178762E-06 1.364322E-06 0.000000E+00 8 5.777150E-09 0.000000E+00 7.778926E-01 1.041157E-07 1.106302E-07 0.000000E+00 :INFO : / 0.129D+01 0.132D+01 :INFO : Ratio Explained 1.019E-07 Expected diagonalization 8.4294E-08 2.5000E-04 :INFO : Singular value 1.224E+01 Weight 1.000E+00 Projections 6.028E-03 -9.753E-04 :INFO : Singular value 9.908E-01 Weight 1.000E+00 Projections -5.545E-04 -5.816E-03 :INFO : Singular value 8.623E-02 Weight 1.000E+00 Projections 2.423E-04 -1.328E-03 :INFO : Singular value 7.440E-03 Weight 9.989E-01 Projections 1.814E-04 5.357E-04 :INFO : Singular value 1.090E-03 Weight 9.501E-01 Projections -2.637E-04 2.760E-04 :INFO : Singular value 1.700E-04 Weight 3.161E-01 Projections 2.152E-04 4.241E-04 :INFO : Singular value 1.363E-06 Weight 2.974E-05 Projections -2.301E-04 2.673E-07 :INFO : Singular value 1.106E-07 Weight 1.958E-07 Projections -4.294E-04 -2.200E-09 :INFOA : Angle/Mag Pratt to MSEC Cauchy 171.54 2.823E-02 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 9.46 3.744E-01 :INFOA : Angle MSEC to MSR1 Cauchy -0.96 :INFO : Bounds 0.143D-01 0.200D+00 0.489D+01 0.143D-01 :DIRM : MEMORY 8/8 RESCALE 3.19 RED 0.949 PRED 0.033 NEXT 0.031 COND 1.53E+00 :INFOA : Angle MSEC to MSR1 Full 54.92 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.504E-05 |PRATT|= 4.897E-03 ANGLE= 13.2 DEGREES :DIRQ : |MSR1|= 3.293E-05 |PRATT|= 4.197E-03 ANGLE= 70.7 DEGREES :DIR : |MSR1|= 4.137E-05 |PRATT|= 6.449E-03 ANGLE= 51.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.014 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3196136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228607 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418929 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76860373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.765 -0.683 -5.724 0.000 partial forces :FOR003: 3.ATOM 22.978 -22.495 4.684 0.000 partial forces :FOR004: 4.ATOM 21.751 11.144 14.548 11.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.724 0.000 -0.683 partial forces :FCA003: 3.ATOM 4.684 0.000 -22.495 partial forces :FCA004: 4.ATOM 11.144 14.548 11.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.724055037 0.000000000 -0.683165562 partial forces :FGL003: 3.ATOM 4.684310694 0.000000000 -22.495472522 partial forces :FGL004: 4.ATOM 11.143619289 14.547526931 11.717889065 partial forces ------- LaVO3.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24375E+00 :EFG001: EFG = 1.99348 *10**21 V / m**2 V20 TOT/SRF= -1.13691 -0.02552 V22 TOT/SRF= 0.46232 0.00617 V22M TOT/SRF= -1.25412 -0.04710 V21 TOT/SRF= -0.42881 -0.00650 V21M TOT/SRF= -0.54893 -0.00485 1.11871 -1.25412 -0.42881 1.99348 0.00000 0.00000 -1.25412 0.19408 -0.54893 0.00000 -0.23262 0.00000 -0.42881 -0.54893 -1.31279 0.00000 0.00000 -1.76086 MAIN DIRECTIONS OF THE EFG 1.0000 0.6810 0.3764 -0.6925 1.0000 0.5222 -0.0147 -0.7785 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76662 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41587 *10**21 V / m**2 V20 TOT/SRF= 2.61651 0.00735 V22 TOT/SRF= -3.41755 -0.01249 V22M TOT/SRF= 9.29698 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92819 9.29698 0.00000 -11.41587 0.00000 0.00000 9.29698 1.90690 0.00000 0.00000 8.39458 0.00000 0.00000 0.00000 3.02129 0.00000 0.00000 3.02129 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47069 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96579 *10**21 V / m**2 V20 TOT/SRF= 3.43447 0.62774 V22 TOT/SRF= -0.70728 0.09527 V22M TOT/SRF= -0.30484 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69017 -0.30484 0.00000 -2.75307 0.00000 0.00000 -0.30484 -1.27562 0.00000 0.00000 -1.21272 0.00000 0.00000 0.00000 3.96579 0.00000 0.00000 3.96579 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38841 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.81092 *10**21 V / m**2 V20 TOT/SRF= 1.06730 0.16534 V22 TOT/SRF= 1.30224 0.27924 V22M TOT/SRF= -0.52974 0.06379 V21 TOT/SRF= -2.82736 -0.53494 V21M TOT/SRF= -0.81796 0.01568 0.68603 -0.52974 -2.82736 3.81092 0.00000 0.00000 -0.52974 -1.91845 -0.81796 0.00000 -2.84689 0.00000 -2.82736 -0.81796 1.23242 0.00000 0.00000 -0.96403 MAIN DIRECTIONS OF THE EFG -0.8946 0.6971 -0.7955 -0.0601 1.0000 1.0000 1.0000 0.6836 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49407 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.291454806 -1.022308458 -5.191760721 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.825091409 -53.759719708 21.298679146 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.741898348 26.968410840 42.882148782 37.018535099 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457063E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457063E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187642E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187642E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232928E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232928E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192099E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192099E-03 :DEN : DENSITY INTEGRAL = -30184.33347206 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92821 -0.92821 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82708 -0.92821 -0.89886 v5,v5c,v5x -1.82708 -0.92821 -0.89886 :VZERY:v0,v0c,v0x -1.22121 -0.29033 -0.93088 v5,v5c,v5x -1.22121 -0.29033 -0.93088 :VZERX:v0,v0c,v0x -1.87916 -0.96768 -0.91148 v5,v5c,v5x -1.87916 -0.96768 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228371 -4.0226416 -4.0224652 -4.0222836 -2.1128490 :EIG00006: -2.1119315 -2.1118340 -2.1106592 -2.1008247 -2.1005868 :EIG00011: -2.0997401 -2.0994972 -2.0969008 -2.0963445 -2.0953014 :EIG00016: -2.0949991 -1.6363807 -1.6317417 -1.6276617 -1.6243847 :EIG00021: -0.7223323 -0.6818219 -0.6774777 -0.6646607 -0.6567299 :EIG00026: -0.6532309 -0.6304300 -0.6301323 -0.6256459 -0.6224014 :EIG00031: -0.6103514 -0.6081105 -0.4456944 -0.4410271 -0.4370413 :EIG00036: -0.4338031 -0.4214471 -0.4150599 -0.4123105 -0.4094907 :EIG00041: -0.4072461 -0.3813749 -0.3613016 -0.3586746 0.2400147 :EIG00046: 0.2597979 0.2707358 0.2765186 0.3163066 0.3192587 :EIG00051: 0.3225773 0.3490277 0.3503267 0.3521296 0.3617417 :EIG00056: 0.3690252 0.3768656 0.3775949 0.3837147 0.3847366 :EIG00061: 0.3889999 0.3955429 0.4069048 0.4268278 0.4323849 :EIG00066: 0.4506116 0.4594165 0.4722076 0.4788208 0.4810465 :EIG00071: 0.4988783 0.5094769 0.5147853 0.5162964 0.5196400 :EIG00076: 0.5271500 0.5412504 0.5505211 0.5530078 0.5584451 :EIG00081: 0.7171269 0.7286905 0.7309248 0.7435422 0.8044372 :EIG00086: 0.8047975 0.8208659 0.8294796 0.8368565 0.8403829 :EIG00091: 0.8506189 0.8517374 0.8999732 0.9051434 0.9069658 :EIG00096: 0.9136958 0.9151521 0.9201701 0.9217993 0.9252408 :EIG00101: 0.9291745 0.9310201 0.9320585 0.9331098 0.9341564 :EIG00106: 0.9374090 0.9387403 0.9388409 0.9394036 0.9406338 :EIG00111: 0.9432692 0.9444514 0.9454899 0.9482004 0.9486516 :EIG00116: 0.9499760 0.9514159 0.9527488 0.9547430 0.9553805 :EIG00121: 0.9561407 0.9590956 0.9596795 0.9621637 0.9711077 :EIG00126: 0.9937726 1.0072440 1.0137484 1.0160140 1.0207320 :EIG00131: 1.0486555 1.0757729 1.0829993 1.0982465 1.0992463 :EIG00136: 1.1002802 1.1064330 1.1133912 1.1190955 1.1341436 :EIG00141: 1.1368233 1.1606495 1.1944316 1.1991735 1.2131464 :EIG00146: 1.2257116 1.2283726 1.2356150 1.2441081 1.3783346 :EIG00151: 1.4538444 1.4624976 1.5237437 1.5531771 1.5910484 :EIG00156: 1.6539008 1.6833411 1.6872898 1.6936253 1.7096598 :EIG00161: 1.7201162 1.7325462 1.7492355 1.7607407 1.7721013 :EIG00166: 1.7729936 1.7886879 1.8136563 1.8147298 1.8312778 :EIG00171: 1.8375866 1.8764950 1.8909683 1.9086220 1.9132156 :EIG00176: 1.9480179 1.9626987 1.9673351 1.9979929 2.0056808 :EIG00181: 2.0506817 2.0674146 2.0757664 2.1087256 2.1123443 :EIG00186: 2.1399592 2.1451797 2.1517883 2.1595862 2.2357817 :EIG00191: 2.2456709 2.2484970 2.2676459 2.2740218 2.2902304 :EIG00196: 2.3013234 2.3063198 2.3248732 2.3275356 2.4013311 :EIG00201: 2.4089761 2.4188610 2.4373563 2.4658330 2.4814162 :EIG00206: 2.4942562 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4121 0.0330 1.9981 1.9986 1.9984 0.5219 0.4250 0.5011 0.3746 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3475 0.1517 0.3664 2.3616 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11386 -1.22364 0.18903 -1.30290 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4338 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92160 9.28304 1.90294 3.01866 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3934 3.8932 0.4084 0.0114 0.6078 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40636 -0.22394 -0.76004 3.16640 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636662 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48101 -0.60759 -1.50389 1.02289 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.938433 :SUM : SUM OF EIGENVALUES = -84.996735735 :XSUM : SUM OF EIGENVALUES = -118.382215088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0986829813 Phidc= 30.5034321251 Eimp-TrlogGimp= -2.89380956115 Tr(Sigma*G)/2-Phidc= -19.4047491438 = 16.8328036597 sum_i Sigma_oo(i)*n(i)/2= 17.440330305 *n/2= 17.5241735122 :EORB -5.7048915244 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076981733 Ry :2S 001: 2S -43.154875112 Ry :2PP001: 2P* -36.189556433 Ry :2P 001: 2P -35.667898765 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.629911925 0.339120749 -0.530835333 0.000000000 :1S 002: 1S -2844.592405885 Ry :2S 002: 2S -451.578029322 Ry :2PP002: 2P* -425.792134870 Ry :2P 002: 2P -395.426859420 Ry :3S 002: 3S -95.583414701 Ry :3PP002: 3P* -84.717429764 Ry :3P 002: 3P -78.798951139 Ry :3DD002: 3D* -59.777130653 Ry :3D 002: 3D -58.510976174 Ry :4S 002: 4S -18.288231207 Ry :4PP002: 4P* -14.291297224 Ry :4P 002: 4P -13.033387589 Ry :4DD002: 4D* -6.484631365 Ry :4D 002: 4D -6.266460111 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.406061404 31.265663489 -16.614676365 0.000000000 :1S 003: 1S -36.456904403 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.152383082 -15.825366865 -28.335773464 -25.301390062 :1S 004: 1S -36.455202267 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215112 0.000000 9866.114035 9983.329147 :RTO002: 2 491.747276 0.000000 537553.463036 538045.210311 :RTO003: 3 14.967850 0.000000 304.062650 319.030500 :RTO004: 4 14.962529 0.000000 304.064475 319.027004 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2446330 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5339782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419242 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366618 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93287 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3196136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228607 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418929 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000404 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000506 :DIS : CHARGE DISTANCE ( 0.0017618 for atom 1 spin 1) 0.0003887 :BIG check (qbig,qrms,qtot) 0.587D-03 0.558D-03 0.389D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51014 DISTAN 3.345E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.135E-03 % Step History 1 1.8052E-02 1.0029E+00 1.7229E-02 1.0000E+00 2 1.5712E-02 9.9912E-01 1.7177E-02 1.0000E+00 3 1.4650E-02 9.9031E-01 1.6843E-02 1.0000E+00 4 1.4167E-02 9.6079E-01 1.7452E-02 1.0000E+00 5 1.4243E-02 1.0291E+00 1.5753E-02 1.0000E+00 6 1.4095E-02 9.9782E-01 1.5708E-02 1.0000E+00 7 1.4017E-02 9.4902E-01 3.3183E-02 1.0000E+00 8 1.4303E-02 9.4902E-01 3.0664E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 132 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 5.376877E+00 0.000000E+00 7.405056E-01 7.397248E+00 1.275904E+01 0.000000E+00 2 1.151697E-01 0.000000E+00 7.056259E-01 5.377261E-01 6.630465E-01 0.000000E+00 3 -1.361004E-04 3.656466E-04 7.106319E-01 5.891412E-02 6.230553E-02 0.000000E+00 4 -1.361004E-04 -3.656466E-04 7.241055E-01 4.973199E-03 6.230607E-03 0.000000E+00 5 1.710704E-05 0.000000E+00 8.054519E-01 9.676552E-04 9.895148E-04 0.000000E+00 6 -3.790713E-07 0.000000E+00 7.467656E-01 1.685602E-04 1.767266E-04 0.000000E+00 7 -1.690974E-09 1.431693E-08 7.488549E-01 2.520674E-06 2.730810E-06 0.000000E+00 8 -1.690974E-09 -1.431693E-08 3.098497E-01 8.859868E-08 9.164436E-08 0.000000E+00 :INFO : / 0.130D+01 0.138D+01 :INFO : Ratio Explained 4.817E-06 Expected diagonalization 8.4294E-08 2.5000E-04 :INFO : Singular value 1.276E+01 Weight 1.000E+00 Projections -1.098E-02 9.761E-04 :INFO : Singular value 6.634E-01 Weight 1.000E+00 Projections -4.688E-03 5.793E-03 :INFO : Singular value 6.234E-02 Weight 1.000E+00 Projections -4.685E-03 -3.791E-03 :INFO : Singular value 6.225E-03 Weight 9.984E-01 Projections 1.867E-02 -3.314E-02 :INFO : Singular value 9.889E-04 Weight 9.399E-01 Projections 2.602E-02 -1.406E-02 :INFO : Singular value 1.767E-04 Weight 3.332E-01 Projections -1.208E-02 1.603E-02 :INFO : Singular value 2.731E-06 Weight 1.193E-04 Projections -1.613E-02 1.153E-04 :INFO : Singular value 9.164E-08 Weight 1.344E-07 Projections 2.368E-03 -5.215E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 116.72 1.347E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 56.26 8.447E+01 :INFOA : Angle MSEC to MSR1 Cauchy -0.94 :INFO : Bounds 0.146D-01 0.200D+00 0.503D+00 0.146D-01 :DIRM : MEMORY 8/8 RESCALE 2.81 RED 0.986 PRED 0.031 NEXT 0.298 COND 1.60E+00 :INFOA : Angle MSEC to MSR1 Full 3.96 :INFOA : Angle SubSpace to MSR1 2.15 4.938E-01 10 Limited by Atoms F by Step T :DIRP : |MSR1|= 1.809E-03 |PRATT|= 4.236E-03 ANGLE= 6.4 DEGREES :DIRQ : |MSR1|= 1.385E-03 |PRATT|= 4.154E-03 ANGLE= 48.5 DEGREES :DIR : |MSR1|= 2.278E-03 |PRATT|= 5.933E-03 ANGLE= 32.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.015 LMStep 0.817 Step CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3168543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228246 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420232 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.76863456 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.763 -0.683 -5.723 0.000 partial forces :FOR003: 3.ATOM 22.977 -22.494 4.684 0.000 partial forces :FOR004: 4.ATOM 21.750 11.143 14.546 11.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.723 0.000 -0.683 partial forces :FCA003: 3.ATOM 4.684 0.000 -22.494 partial forces :FCA004: 4.ATOM 11.143 14.546 11.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.722596054 0.000000000 -0.683187709 partial forces :FGL003: 3.ATOM 4.684002781 0.000000000 -22.494056219 partial forces :FGL004: 4.ATOM 11.143043975 14.546375318 11.717145037 partial forces ------- LaVO3.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24380E+00 :EFG001: EFG = 1.99330 *10**21 V / m**2 V20 TOT/SRF= -1.13682 -0.02553 V22 TOT/SRF= 0.46220 0.00617 V22M TOT/SRF= -1.25404 -0.04713 V21 TOT/SRF= -0.42877 -0.00651 V21M TOT/SRF= -0.54900 -0.00485 1.11854 -1.25404 -0.42877 1.99330 0.00000 0.00000 -1.25404 0.19414 -0.54900 0.00000 -0.23252 0.00000 -0.42877 -0.54900 -1.31268 0.00000 0.00000 -1.76079 MAIN DIRECTIONS OF THE EFG 1.0000 0.6811 0.3764 -0.6925 1.0000 0.5223 -0.0147 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76670 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28839E+00 :EFG002: EFG = -11.41650 *10**21 V / m**2 V20 TOT/SRF= 2.61663 0.00735 V22 TOT/SRF= -3.41757 -0.01249 V22M TOT/SRF= 9.29758 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92828 9.29758 0.00000 -11.41650 0.00000 0.00000 9.29758 1.90685 0.00000 0.00000 8.39508 0.00000 0.00000 0.00000 3.02142 0.00000 0.00000 3.02142 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47069 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71645E+00 :EFG003: EFG = 3.96197 *10**21 V / m**2 V20 TOT/SRF= 3.43116 0.62758 V22 TOT/SRF= -0.70737 0.09527 V22M TOT/SRF= -0.30475 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68835 -0.30475 0.00000 -2.75121 0.00000 0.00000 -0.30475 -1.27361 0.00000 0.00000 -1.21076 0.00000 0.00000 0.00000 3.96197 0.00000 0.00000 3.96197 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2062 0.0000 0.2062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38881 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72279E+00 :EFG004: EFG = 3.80696 *10**21 V / m**2 V20 TOT/SRF= 1.06654 0.16532 V22 TOT/SRF= 1.30079 0.27917 V22M TOT/SRF= -0.52986 0.06379 V21 TOT/SRF= -2.82430 -0.53480 V21M TOT/SRF= -0.81820 0.01567 0.68502 -0.52986 -2.82430 3.80696 0.00000 0.00000 -0.52986 -1.91656 -0.81820 0.00000 -2.84515 0.00000 -2.82430 -0.81820 1.23154 0.00000 0.00000 -0.96181 MAIN DIRECTIONS OF THE EFG -0.8945 0.6970 -0.7957 -0.0601 1.0000 1.0000 1.0000 0.6836 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49471 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.166774717 -1.027158860 -5.063645490 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.821781396 -53.742305130 21.333612987 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.717485845 26.946950650 42.861495423 37.016713678 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457068E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457068E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187066E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187066E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232246E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232246E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191350E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191350E-03 :DEN : DENSITY INTEGRAL = -30184.31608450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92814 -0.92814 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29022 -0.29022 :VZERO:v0,v0c,v0x -1.82697 -0.92814 -0.89883 v5,v5c,v5x -1.82697 -0.92814 -0.89883 :VZERY:v0,v0c,v0x -1.22107 -0.29022 -0.93085 v5,v5c,v5x -1.22107 -0.29022 -0.93085 :VZERX:v0,v0c,v0x -1.87904 -0.96758 -0.91145 v5,v5c,v5x -1.87904 -0.96758 -0.91145 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226321 -4.0224366 -4.0222603 -4.0220786 -2.1126600 :EIG00006: -2.1117422 -2.1116446 -2.1104695 -2.1006315 -2.1003937 :EIG00011: -2.0995469 -2.0993036 -2.0967071 -2.0961504 -2.0951073 :EIG00016: -2.0948048 -1.6365185 -1.6318799 -1.6278008 -1.6245241 :EIG00021: -0.7223582 -0.6818315 -0.6774900 -0.6646819 -0.6567401 :EIG00026: -0.6532433 -0.6304394 -0.6301387 -0.6256450 -0.6224054 :EIG00031: -0.6103425 -0.6081079 -0.4458058 -0.4411433 -0.4371616 :EIG00036: -0.4339249 -0.4215763 -0.4151746 -0.4124277 -0.4096052 :EIG00041: -0.4073532 -0.3814722 -0.3613982 -0.3587730 0.2400321 :EIG00046: 0.2598177 0.2707215 0.2765513 0.3163635 0.3193087 :EIG00051: 0.3226287 0.3490211 0.3503131 0.3521198 0.3617346 :EIG00056: 0.3690190 0.3768629 0.3776003 0.3837211 0.3847387 :EIG00061: 0.3889943 0.3955362 0.4068902 0.4268351 0.4324113 :EIG00066: 0.4506069 0.4594051 0.4721957 0.4788113 0.4810346 :EIG00071: 0.4988661 0.5094649 0.5147776 0.5162958 0.5196434 :EIG00076: 0.5271405 0.5412421 0.5505204 0.5530116 0.5584506 :EIG00081: 0.7172346 0.7288088 0.7310425 0.7436703 0.8045517 :EIG00086: 0.8049176 0.8209808 0.8296069 0.8369916 0.8405160 :EIG00091: 0.8507199 0.8518556 0.9000572 0.9052858 0.9070510 :EIG00096: 0.9136139 0.9150915 0.9200258 0.9216719 0.9251039 :EIG00101: 0.9290801 0.9309344 0.9320067 0.9329710 0.9340102 :EIG00106: 0.9372664 0.9386156 0.9387110 0.9392670 0.9404894 :EIG00111: 0.9431793 0.9443157 0.9453506 0.9480596 0.9485160 :EIG00116: 0.9498319 0.9512813 0.9526011 0.9546017 0.9552384 :EIG00121: 0.9559981 0.9589640 0.9595363 0.9620200 0.9709834 :EIG00126: 0.9936703 1.0073537 1.0136657 1.0159187 1.0206559 :EIG00131: 1.0485556 1.0757988 1.0829535 1.0982544 1.0992464 :EIG00136: 1.1002760 1.1063916 1.1133482 1.1190289 1.1341785 :EIG00141: 1.1368087 1.1605956 1.1943232 1.1990617 1.2130610 :EIG00146: 1.2256258 1.2282891 1.2355300 1.2440036 1.3782862 :EIG00151: 1.4537898 1.4624319 1.5236843 1.5531256 1.5909930 :EIG00156: 1.6539072 1.6833045 1.6872319 1.6935671 1.7096386 :EIG00161: 1.7200998 1.7324842 1.7491739 1.7607235 1.7721059 :EIG00166: 1.7729647 1.7886660 1.8136066 1.8146878 1.8312514 :EIG00171: 1.8375501 1.8764563 1.8909298 1.9085821 1.9131966 :EIG00176: 1.9479651 1.9626687 1.9672993 1.9979419 2.0056354 :EIG00181: 2.0506516 2.0673856 2.0757130 2.1087004 2.1123317 :EIG00186: 2.1398827 2.1451600 2.1517579 2.1595464 2.2357186 :EIG00191: 2.2456073 2.2484452 2.2676022 2.2739657 2.2901752 :EIG00196: 2.3012751 2.3062694 2.3248232 2.3274752 2.4012902 :EIG00201: 2.4089381 2.4188199 2.4373237 2.4657661 2.4813808 :EIG00206: 2.4942133 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.533097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4112 0.0330 1.9981 1.9986 1.9984 0.5217 0.4248 0.5010 0.3745 0.5893 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3472 0.1517 0.3664 2.3607 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11379 -1.22322 0.18866 -1.30245 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1608 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6212 4.9493 -0.4331 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3630 0.4340 0.1555 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92187 9.28338 1.90261 3.01925 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641799 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9346 0.0167 0.0040 1.3373 1.3160 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7084 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3933 3.8931 0.4084 0.0114 0.6079 0.0026 0.5939 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40401 -0.22414 -0.75673 3.16074 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636563 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3244 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7253 0.0049 -1.2849 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3880 3.8930 0.4116 0.0114 0.6102 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47962 -0.60791 -1.50119 1.02156 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.935933 :SUM : SUM OF EIGENVALUES = -84.995325292 :XSUM : SUM OF EIGENVALUES = -118.377487163 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0986829813 Phidc= 30.5034321251 Eimp-TrlogGimp= -2.89380956115 Tr(Sigma*G)/2-Phidc= -19.4047491438 = 16.8328036597 sum_i Sigma_oo(i)*n(i)/2= 17.440330305 *n/2= 17.5241735122 :EORB -5.7048915244 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076807549 Ry :2S 001: 2S -43.154640549 Ry :2PP001: 2P* -36.189327977 Ry :2P 001: 2P -35.667669878 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.756295066 0.343141124 -0.673970619 0.000000000 :1S 002: 1S -2844.592591826 Ry :2S 002: 2S -451.578205201 Ry :2PP002: 2P* -425.792312121 Ry :2P 002: 2P -395.427036117 Ry :3S 002: 3S -95.583582252 Ry :3PP002: 3P* -84.717597738 Ry :3P 002: 3P -78.799118717 Ry :3DD002: 3D* -59.777299077 Ry :3D 002: 3D -58.511144461 Ry :4S 002: 4S -18.288393666 Ry :4PP002: 4P* -14.291459569 Ry :4P 002: 4P -13.033549777 Ry :4DD002: 4D* -6.484792628 Ry :4D 002: 4D -6.266621256 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.361452509 31.205317143 -16.633114730 0.000000000 :1S 003: 1S -36.456817596 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.090963312 -15.793171099 -28.286988031 -25.276260021 :1S 004: 1S -36.455146984 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846927 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213838 0.000000 9866.114828 9983.328666 :RTO002: 2 491.757223 0.000000 537553.465420 538045.222643 :RTO003: 3 14.967531 0.000000 304.062574 319.030106 :RTO004: 4 14.962115 0.000000 304.064418 319.026533 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2457735 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5330965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417987 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365625 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.93028 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3168543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228246 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420232 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367407 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002772 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002104 :DIS : CHARGE DISTANCE ( 0.0006550 for atom 1 spin 1) 0.0003148 :BIG check (qbig,qrms,qtot) 0.218D-03 0.254D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50950 DISTAN 8.385E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 4.671E-04 % Step History 1 1.5712E-02 9.9912E-01 1.7177E-02 1.0000E+00 2 1.4650E-02 9.9031E-01 1.6843E-02 1.0000E+00 3 1.4167E-02 9.6079E-01 1.7452E-02 1.0000E+00 4 1.4243E-02 1.0291E+00 1.5753E-02 1.0000E+00 5 1.4095E-02 9.9782E-01 1.5708E-02 1.0000E+00 6 1.4017E-02 9.4902E-01 3.3183E-02 1.0000E+00 7 1.4303E-02 9.8596E-01 3.0664E-02 8.1726E-01 8 1.4588E-02 9.8596E-01 2.9831E-01 8.1726E-01 :INFO : Number of Memory Steps 8 Skipping 133 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.772943E+00 0.000000E+00 4.748190E-01 7.966915E+00 1.173984E+01 0.000000E+00 2 2.522009E-02 0.000000E+00 4.753248E-01 3.098340E-02 5.626617E-02 0.000000E+00 3 1.950200E-05 0.000000E+00 4.749638E-01 2.055388E-03 2.025503E-03 0.000000E+00 4 4.016444E-07 3.630791E-07 4.830704E-01 2.758265E-05 3.198161E-05 0.000000E+00 5 4.016444E-07 -3.630791E-07 4.773662E-01 1.321859E-05 1.355380E-05 0.000000E+00 6 -6.154063E-08 0.000000E+00 4.782295E-01 5.455313E-06 5.708746E-06 0.000000E+00 7 1.172940E-10 0.000000E+00 4.654873E-01 7.065673E-08 1.148603E-08 0.000000E+00 8 2.804677E-09 0.000000E+00 4.689229E-01 1.093503E-08 7.032153E-08 0.000000E+00 :INFO : / 0.189D+01 0.211D+01 :INFO : Ratio Explained 2.499E-06 Expected diagonalization 2.5000E-04 2.5000E-04 :INFO : Singular value 1.174E+01 Weight 1.000E+00 Projections -5.080E-03 4.740E-04 :INFO : Singular value 5.627E-02 Weight 1.000E+00 Projections -4.313E-03 -4.595E-04 :INFO : Singular value 2.026E-03 Weight 9.850E-01 Projections -2.859E-03 1.104E-02 :INFO : Singular value 3.201E-05 Weight 1.613E-02 Projections 5.992E-03 -2.150E-03 :INFO : Singular value 1.354E-05 Weight 2.926E-03 Projections 3.185E-03 3.031E-04 :INFO : Singular value 5.707E-06 Weight 5.209E-04 Projections 4.797E-03 -1.369E-04 :INFO : Singular value 7.033E-08 Weight 7.913E-08 Projections -9.214E-04 -1.890E-07 :INFO : Singular value 1.149E-08 Weight 2.111E-09 Projections -2.144E-03 8.995E-09 :INFOA : Angle/Mag Pratt to MSEC Cauchy 39.11 6.232E-02 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 50.11 1.403E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.77 :INFO : Bounds 0.185D-01 0.200D+00 0.215D+00 0.185D-01 :DIRM : MEMORY 8/8 RESCALE 2.95 RED 0.335 PRED 0.298 NEXT 0.698 COND 1.47E+00 :INFOA : Angle MSEC to MSR1 Full 10.68 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.341E-04 |PRATT|= 1.115E-03 ANGLE= 14.3 DEGREES :DIRQ : |MSR1|= 3.174E-04 |PRATT|= 1.710E-03 ANGLE= 70.1 DEGREES :DIR : |MSR1|= 5.378E-04 |PRATT|= 2.041E-03 ANGLE= 53.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.018 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3162349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5325468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228221 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420468 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367628 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77037772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.778 -0.684 -5.738 0.000 partial forces :FOR003: 3.ATOM 23.022 -22.537 4.700 0.000 partial forces :FOR004: 4.ATOM 21.787 11.154 14.575 11.740 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.738 0.000 -0.684 partial forces :FCA003: 3.ATOM 4.700 0.000 -22.537 partial forces :FCA004: 4.ATOM 11.154 14.575 11.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.737616109 0.000000000 -0.684017736 partial forces :FGL003: 3.ATOM 4.700498257 0.000000000 -22.536987987 partial forces :FGL004: 4.ATOM 11.153779551 14.574507392 11.740453657 partial forces ------- LaVO3.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24382E+00 :EFG001: EFG = 1.99325 *10**21 V / m**2 V20 TOT/SRF= -1.13679 -0.02553 V22 TOT/SRF= 0.46218 0.00618 V22M TOT/SRF= -1.25402 -0.04713 V21 TOT/SRF= -0.42876 -0.00651 V21M TOT/SRF= -0.54901 -0.00485 1.11850 -1.25402 -0.42876 1.99325 0.00000 0.00000 -1.25402 0.19415 -0.54901 0.00000 -0.23250 0.00000 -0.42876 -0.54901 -1.31265 0.00000 0.00000 -1.76076 MAIN DIRECTIONS OF THE EFG 1.0000 0.6811 0.3764 -0.6925 1.0000 0.5223 -0.0147 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76672 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28837E+00 :EFG002: EFG = -11.41666 *10**21 V / m**2 V20 TOT/SRF= 2.61668 0.00735 V22 TOT/SRF= -3.41757 -0.01249 V22M TOT/SRF= 9.29771 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92831 9.29771 0.00000 -11.41666 0.00000 0.00000 9.29771 1.90683 0.00000 0.00000 8.39518 0.00000 0.00000 0.00000 3.02148 0.00000 0.00000 3.02148 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47069 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71644E+00 :EFG003: EFG = 3.96106 *10**21 V / m**2 V20 TOT/SRF= 3.43038 0.62754 V22 TOT/SRF= -0.70738 0.09526 V22M TOT/SRF= -0.30472 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68791 -0.30472 0.00000 -2.75075 0.00000 0.00000 -0.30472 -1.27315 0.00000 0.00000 -1.21031 0.00000 0.00000 0.00000 3.96106 0.00000 0.00000 3.96106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2062 0.0000 0.2062 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38890 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72278E+00 :EFG004: EFG = 3.80603 *10**21 V / m**2 V20 TOT/SRF= 1.06636 0.16531 V22 TOT/SRF= 1.30045 0.27915 V22M TOT/SRF= -0.52988 0.06379 V21 TOT/SRF= -2.82358 -0.53476 V21M TOT/SRF= -0.81824 0.01566 0.68479 -0.52988 -2.82358 3.80603 0.00000 0.00000 -0.52988 -1.91612 -0.81824 0.00000 -2.84473 0.00000 -2.82358 -0.81824 1.23133 0.00000 0.00000 -0.96130 MAIN DIRECTIONS OF THE EFG -0.8944 0.6970 -0.7958 -0.0602 1.0000 1.0000 1.0000 0.6835 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49485 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.142105718 -1.024892872 -5.038933004 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.820305948 -53.737831982 21.340880812 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.711580325 26.941930333 42.856603361 37.016026870 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457065E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457065E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186922E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186922E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232129E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232129E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191217E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191217E-03 :DEN : DENSITY INTEGRAL = -30184.31365388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92812 -0.92812 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29020 -0.29020 :VZERO:v0,v0c,v0x -1.82695 -0.92812 -0.89883 v5,v5c,v5x -1.82695 -0.92812 -0.89883 :VZERY:v0,v0c,v0x -1.22104 -0.29020 -0.93084 v5,v5c,v5x -1.22104 -0.29020 -0.93084 :VZERX:v0,v0c,v0x -1.87901 -0.96756 -0.91145 v5,v5c,v5x -1.87901 -0.96756 -0.91145 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0723 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 188 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 177 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6679 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 181 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3551 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 192 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 90 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 204 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 210 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0225785 -4.0223830 -4.0222066 -4.0220249 -2.1126104 :EIG00006: -2.1116926 -2.1115950 -2.1104197 -2.1005810 -2.1003433 :EIG00011: -2.0994964 -2.0992530 -2.0966565 -2.0960997 -2.0950566 :EIG00016: -2.0947540 -1.6365470 -1.6319085 -1.6278295 -1.6245529 :EIG00021: -0.7223662 -0.6818367 -0.6774958 -0.6646893 -0.6567458 :EIG00026: -0.6532492 -0.6304444 -0.6301433 -0.6256485 -0.6224094 :EIG00031: -0.6103445 -0.6081106 -0.4458296 -0.4411681 -0.4371871 :EIG00036: -0.4339507 -0.4216034 -0.4151991 -0.4124525 -0.4096296 :EIG00041: -0.4073763 -0.3814934 -0.3614193 -0.3587944 0.2400339 :EIG00046: 0.2598206 0.2707168 0.2765566 0.3163750 0.3193192 :EIG00051: 0.3226395 0.3490174 0.3503076 0.3521154 0.3617314 :EIG00056: 0.3690159 0.3768604 0.3775990 0.3837204 0.3847368 :EIG00061: 0.3889915 0.3955322 0.4068843 0.4268340 0.4324138 :EIG00066: 0.4506029 0.4593991 0.4721897 0.4788055 0.4810286 :EIG00071: 0.4988598 0.5094588 0.5147723 0.5162926 0.5196410 :EIG00076: 0.5271354 0.5412369 0.5505166 0.5530087 0.5584482 :EIG00081: 0.7172632 0.7288400 0.7310735 0.7437039 0.8045815 :EIG00086: 0.8049489 0.8210106 0.8296399 0.8370268 0.8405507 :EIG00091: 0.8507469 0.8518866 0.9000801 0.9053228 0.9070743 :EIG00096: 0.9135979 0.9150811 0.9199970 0.9216470 0.9250765 :EIG00101: 0.9290619 0.9309183 0.9319997 0.9329435 0.9339813 :EIG00106: 0.9372381 0.9385910 0.9386857 0.9392402 0.9404606 :EIG00111: 0.9431632 0.9442894 0.9453232 0.9480319 0.9484894 :EIG00116: 0.9498032 0.9512547 0.9525718 0.9545736 0.9552102 :EIG00121: 0.9559699 0.9589379 0.9595076 0.9619913 0.9709578 :EIG00126: 0.9936489 1.0073820 1.0136475 1.0158983 1.0206393 :EIG00131: 1.0485336 1.0758073 1.0829433 1.0982568 1.0992479 :EIG00136: 1.1002772 1.1063831 1.1133398 1.1190142 1.1341883 :EIG00141: 1.1368072 1.1605846 1.1942997 1.1990375 1.2130418 :EIG00146: 1.2256065 1.2282707 1.2355111 1.2439807 1.3782745 :EIG00151: 1.4537767 1.4624168 1.5236703 1.5531133 1.5909801 :EIG00156: 1.6539092 1.6832959 1.6872182 1.6935531 1.7096333 :EIG00161: 1.7200957 1.7324698 1.7491598 1.7607190 1.7721055 :EIG00166: 1.7729576 1.7886612 1.8135951 1.8146776 1.8312458 :EIG00171: 1.8375420 1.8764473 1.8909207 1.9085729 1.9131926 :EIG00176: 1.9479533 1.9626622 1.9672912 1.9979301 2.0056251 :EIG00181: 2.0506453 2.0673793 2.0757010 2.1086953 2.1123299 :EIG00186: 2.1398659 2.1451566 2.1517518 2.1595382 2.2357048 :EIG00191: 2.2455935 2.2484339 2.2675923 2.2739532 2.2901630 :EIG00196: 2.3012641 2.3062581 2.3248116 2.3274614 2.4012809 :EIG00201: 2.4089294 2.4188103 2.4373163 2.4657509 2.4813724 :EIG00206: 2.4942034 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532257 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4104 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5002 0.3744 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9852 5.8434 -2.0885 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3484 0.1517 0.3661 2.3599 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12399 -1.23768 0.19108 -1.31506 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1608 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6212 4.9493 -0.4331 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4585 0.3630 0.4338 0.1555 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92200 9.28369 1.90278 3.01922 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9346 0.0167 0.0040 1.3373 1.3160 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7084 0.0053 -1.2455 0.0014 -1.6364 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: 0.0155 0.3934 3.8931 0.4084 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40556 -0.22556 -0.75403 3.15960 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636588 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7253 0.0049 -1.2849 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3885 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47923 -0.60925 -1.50051 1.02128 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.932293 :SUM : SUM OF EIGENVALUES = -84.997043474 :XSUM : SUM OF EIGENVALUES = -118.386030344 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0996833183 Phidc= 30.5032508161 Eimp-TrlogGimp= -2.86166876299 Tr(Sigma*G)/2-Phidc= -19.4035674978 = 16.8332816371 sum_i Sigma_oo(i)*n(i)/2= 17.4413505143 *n/2= 17.5245669568 :EORB -5.70454412684 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076755489 Ry :2S 001: 2S -43.154575860 Ry :2PP001: 2P* -36.189264505 Ry :2P 001: 2P -35.667606323 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.780940267 0.341264151 -0.702428986 0.000000000 :1S 002: 1S -2844.592626124 Ry :2S 002: 2S -451.578237549 Ry :2PP002: 2P* -425.792344729 Ry :2P 002: 2P -395.427068620 Ry :3S 002: 3S -95.583613265 Ry :3PP002: 3P* -84.717628817 Ry :3P 002: 3P -78.799149743 Ry :3DD002: 3D* -59.777330209 Ry :3D 002: 3D -58.511175574 Ry :4S 002: 4S -18.288424685 Ry :4PP002: 4P* -14.291490632 Ry :4P 002: 4P -13.033580892 Ry :4DD002: 4D* -6.484823743 Ry :4D 002: 4D -6.266652379 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.351058050 31.191300863 -16.637309151 0.000000000 :1S 003: 1S -36.456808980 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.076713300 -15.785719067 -28.275695631 -25.270387524 :1S 004: 1S -36.455142478 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846927 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213575 0.000000 9866.114984 9983.328559 :RTO002: 2 491.757343 0.000000 537553.465692 538045.223035 :RTO003: 3 14.967522 0.000000 304.062564 319.030086 :RTO004: 4 14.962185 0.000000 304.064411 319.026596 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2452602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231188 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417970 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92666 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3162349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5325468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228221 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420468 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367628 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002899 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003008 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001992 :DIS : CHARGE DISTANCE ( 0.0003008 for atom 3 spin 1) 0.0002454 :BIG check (qbig,qrms,qtot) 0.100D-03 0.176D-03 0.245D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50936 DISTAN 9.000E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 7.757E-04 % Step History 1 1.4650E-02 9.9031E-01 1.6843E-02 1.0000E+00 2 1.4167E-02 9.6079E-01 1.7452E-02 1.0000E+00 3 1.4243E-02 1.0291E+00 1.5753E-02 1.0000E+00 4 1.4095E-02 9.9782E-01 1.5708E-02 1.0000E+00 5 1.4017E-02 9.4902E-01 3.3183E-02 1.0000E+00 6 1.4303E-02 9.8596E-01 3.0664E-02 8.1726E-01 7 1.4588E-02 3.3527E-01 2.9831E-01 1.0000E+00 8 1.8462E-02 3.3527E-01 6.9759E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 134 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.463348E+00 0.000000E+00 3.423485E-01 7.891744E+00 1.034343E+01 0.000000E+00 2 3.949303E-04 7.427415E-04 3.410188E-01 1.066960E-01 1.186043E-01 0.000000E+00 3 3.949303E-04 -7.427415E-04 3.428040E-01 1.028001E-03 1.599770E-03 0.000000E+00 4 7.774956E-06 0.000000E+00 3.423605E-01 5.183438E-04 5.023044E-04 0.000000E+00 5 1.832054E-06 0.000000E+00 3.429111E-01 8.402016E-06 9.940802E-06 0.000000E+00 6 8.291063E-08 0.000000E+00 3.254822E-01 1.651499E-08 4.260117E-06 0.000000E+00 7 1.132714E-08 0.000000E+00 3.251959E-01 1.192070E-06 1.419822E-06 0.000000E+00 8 6.283904E-10 0.000000E+00 1.020262E-01 3.994270E-06 1.661096E-08 0.000000E+00 :INFO : / 0.278D+01 0.320D+01 :INFO : Ratio Explained 2.522E-06 Expected diagonalization 2.5000E-04 2.5000E-04 :INFO : Singular value 1.035E+01 Weight 1.000E+00 Projections 1.680E-03 -8.034E-04 :INFO : Singular value 1.203E-01 Weight 1.000E+00 Projections 1.977E-03 4.378E-03 :INFO : Singular value 1.577E-03 Weight 9.755E-01 Projections 1.946E-02 3.165E-02 :INFO : Singular value 5.019E-04 Weight 8.012E-01 Projections 9.959E-03 -2.133E-02 :INFO : Singular value 9.946E-06 Weight 1.580E-03 Projections 1.247E-02 -4.656E-04 :INFO : Singular value 4.257E-06 Weight 2.899E-04 Projections -2.046E-02 8.079E-05 :INFO : Singular value 1.419E-06 Weight 3.224E-05 Projections -2.026E-02 -2.470E-05 :INFO : Singular value 1.661E-08 Weight 4.414E-09 Projections -2.668E-03 -1.391E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 27.70 5.453E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 50.10 5.300E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.53 :INFO : Bounds 0.162D-01 0.200D+00 0.294D+00 0.162D-01 :DIRM : MEMORY 8/8 RESCALE 3.24 RED 1.487 PRED 0.698 NEXT 0.511 COND 1.29E+00 :INFOA : Angle MSEC to MSR1 Full 2.60 :INFOA : Angle SubSpace to MSR1 0.60 1.235E-01 9 Limited by Atoms F by Step T :DIRP : |MSR1|= 4.784E-04 |PRATT|= 1.316E-03 ANGLE= 7.6 DEGREES :DIRQ : |MSR1|= 1.105E-03 |PRATT|= 2.839E-03 ANGLE= 22.2 DEGREES :DIR : |MSR1|= 1.204E-03 |PRATT|= 3.129E-03 ANGLE= 20.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.016 LMStep 0.357 Step CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3171876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227682 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420075 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77250956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.782 -0.684 -5.741 0.000 partial forces :FOR003: 3.ATOM 23.032 -22.547 4.704 0.000 partial forces :FOR004: 4.ATOM 21.795 11.156 14.581 11.746 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.741 0.000 -0.684 partial forces :FCA003: 3.ATOM 4.704 0.000 -22.547 partial forces :FCA004: 4.ATOM 11.156 14.581 11.746 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.741361990 0.000000000 -0.683628721 partial forces :FGL003: 3.ATOM 4.703571661 0.000000000 -22.546531119 partial forces :FGL004: 4.ATOM 11.156211266 14.580907730 11.745639346 partial forces ------- LaVO3.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24382E+00 :EFG001: EFG = 1.99954 *10**21 V / m**2 V20 TOT/SRF= -1.14012 -0.02560 V22 TOT/SRF= 0.46299 0.00618 V22M TOT/SRF= -1.25836 -0.04721 V21 TOT/SRF= -0.43006 -0.00653 V21M TOT/SRF= -0.55015 -0.00488 1.12124 -1.25836 -0.43006 1.99954 0.00000 0.00000 -1.25836 0.19527 -0.55015 0.00000 -0.23380 0.00000 -0.43006 -0.55015 -1.31650 0.00000 0.00000 -1.76573 MAIN DIRECTIONS OF THE EFG 1.0000 0.6815 0.3766 -0.6929 1.0000 0.5222 -0.0147 -0.7788 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76614 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28839E+00 :EFG002: EFG = -11.41597 *10**21 V / m**2 V20 TOT/SRF= 2.61627 0.00735 V22 TOT/SRF= -3.41741 -0.01250 V22M TOT/SRF= 9.29728 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92792 9.29728 0.00000 -11.41597 0.00000 0.00000 9.29728 1.90691 0.00000 0.00000 8.39495 0.00000 0.00000 0.00000 3.02101 0.00000 0.00000 3.02101 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47074 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71645E+00 :EFG003: EFG = 3.96102 *10**21 V / m**2 V20 TOT/SRF= 3.43035 0.62757 V22 TOT/SRF= -0.70799 0.09525 V22M TOT/SRF= -0.30514 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68850 -0.30514 0.00000 -2.75146 0.00000 0.00000 -0.30514 -1.27252 0.00000 0.00000 -1.20957 0.00000 0.00000 0.00000 3.96102 0.00000 0.00000 3.96102 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38927 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72280E+00 :EFG004: EFG = 3.80601 *10**21 V / m**2 V20 TOT/SRF= 1.06634 0.16532 V22 TOT/SRF= 1.30030 0.27914 V22M TOT/SRF= -0.53025 0.06379 V21 TOT/SRF= -2.82364 -0.53478 V21M TOT/SRF= -0.81864 0.01565 0.68465 -0.53025 -2.82364 3.80601 0.00000 0.00000 -0.53025 -1.91595 -0.81864 0.00000 -2.84525 0.00000 -2.82364 -0.81864 1.23130 0.00000 0.00000 -0.96076 MAIN DIRECTIONS OF THE EFG -0.8944 0.6971 -0.7957 -0.0602 1.0000 1.0000 1.0000 0.6837 -0.6514 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49513 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.407751343 -0.976017076 -5.318943998 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.844535847 -53.750610968 21.374333859 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.737269974 26.947034864 42.875869930 37.033527155 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457117E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457117E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186912E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186912E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232605E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232605E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191832E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191832E-03 :DEN : DENSITY INTEGRAL = -30184.30871680 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92815 -0.92815 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29021 -0.29021 :VZERO:v0,v0c,v0x -1.82699 -0.92815 -0.89883 v5,v5c,v5x -1.82699 -0.92815 -0.89883 :VZERY:v0,v0c,v0x -1.22106 -0.29021 -0.93085 v5,v5c,v5x -1.22106 -0.29021 -0.93085 :VZERX:v0,v0c,v0x -1.87904 -0.96758 -0.91146 v5,v5c,v5x -1.87904 -0.96758 -0.91146 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 179 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6679 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 182 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3551 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 194 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226298 -4.0224343 -4.0222580 -4.0220763 -2.1126840 :EIG00006: -2.1117660 -2.1116684 -2.1104936 -2.1006225 -2.1003848 :EIG00011: -2.0995365 -2.0992950 -2.0966831 -2.0961275 -2.0950830 :EIG00016: -2.0947803 -1.6365429 -1.6319046 -1.6278255 -1.6245490 :EIG00021: -0.7223568 -0.6818348 -0.6774946 -0.6646866 -0.6567499 :EIG00026: -0.6532510 -0.6304370 -0.6301370 -0.6256525 -0.6224029 :EIG00031: -0.6103492 -0.6081030 -0.4458215 -0.4411625 -0.4371814 :EIG00036: -0.4339452 -0.4215956 -0.4151931 -0.4124455 -0.4096240 :EIG00041: -0.4073720 -0.3814885 -0.3614136 -0.3587883 0.2400337 :EIG00046: 0.2598225 0.2707260 0.2765448 0.3163612 0.3193169 :EIG00051: 0.3226366 0.3490259 0.3503133 0.3521225 0.3617369 :EIG00056: 0.3690164 0.3768565 0.3775970 0.3837203 0.3847374 :EIG00061: 0.3889935 0.3955345 0.4068904 0.4268242 0.4324031 :EIG00066: 0.4506004 0.4593994 0.4721905 0.4788016 0.4810323 :EIG00071: 0.4988595 0.5094607 0.5147727 0.5163000 0.5196480 :EIG00076: 0.5271433 0.5412422 0.5505195 0.5530091 0.5584510 :EIG00081: 0.7172255 0.7288175 0.7310483 0.7436795 0.8045560 :EIG00086: 0.8049151 0.8209697 0.8296160 0.8369981 0.8405231 :EIG00091: 0.8507065 0.8518563 0.9000539 0.9052929 0.9070493 :EIG00096: 0.9135977 0.9150772 0.9199974 0.9216457 0.9250769 :EIG00101: 0.9290568 0.9309117 0.9319882 0.9329426 0.9339805 :EIG00106: 0.9372376 0.9385887 0.9386828 0.9392384 0.9404612 :EIG00111: 0.9431553 0.9442871 0.9453216 0.9480302 0.9484873 :EIG00116: 0.9498024 0.9512529 0.9525705 0.9545728 0.9552082 :EIG00121: 0.9559687 0.9589358 0.9595077 0.9619910 0.9709610 :EIG00126: 0.9936519 1.0073491 1.0136530 1.0159048 1.0206472 :EIG00131: 1.0485433 1.0757911 1.0829462 1.0982499 1.0992415 :EIG00136: 1.1002713 1.1063841 1.1133402 1.1190204 1.1341730 :EIG00141: 1.1368028 1.1605870 1.1943096 1.1990477 1.2130514 :EIG00146: 1.2256141 1.2282769 1.2355191 1.2439894 1.3782811 :EIG00151: 1.4537834 1.4624277 1.5236791 1.5531192 1.5909862 :EIG00156: 1.6539075 1.6833017 1.6872281 1.6935597 1.7096361 :EIG00161: 1.7200954 1.7324788 1.7491695 1.7607259 1.7721055 :EIG00166: 1.7729602 1.7886647 1.8136015 1.8146820 1.8312455 :EIG00171: 1.8375467 1.8764498 1.8909235 1.9085769 1.9131909 :EIG00176: 1.9479594 1.9626659 1.9672975 1.9979410 2.0056332 :EIG00181: 2.0506513 2.0673822 2.0757077 2.1086976 2.1123316 :EIG00186: 2.1398760 2.1451563 2.1517532 2.1595426 2.2357125 :EIG00191: 2.2455979 2.2484421 2.2675989 2.2739586 2.2901711 :EIG00196: 2.3012718 2.3062653 2.3248206 2.3274714 2.4012873 :EIG00201: 2.4089359 2.4188168 2.4373222 2.4657613 2.4813812 :EIG00206: 2.4942118 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4106 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5003 0.3745 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3487 0.1517 0.3661 2.3601 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12231 -1.23558 0.19112 -1.31343 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724734 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2440 0.3787 0.1608 1.7513 1.7469 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6212 4.9494 -0.4331 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4585 0.3630 0.4338 0.1555 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92199 9.28337 1.90320 3.01879 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641815 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3160 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7084 0.0053 -1.2455 0.0014 -1.6364 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: 0.0155 0.3935 3.8931 0.4085 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40607 -0.22557 -0.75479 3.16086 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636581 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3244 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7253 0.0049 -1.2849 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47938 -0.60916 -1.50097 1.02159 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.932889 :SUM : SUM OF EIGENVALUES = -84.998039738 :XSUM : SUM OF EIGENVALUES = -118.387728098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0996833183 Phidc= 30.5032508161 Eimp-TrlogGimp= -2.86166876299 Tr(Sigma*G)/2-Phidc= -19.4035674978 = 16.8332816371 sum_i Sigma_oo(i)*n(i)/2= 17.4413505143 *n/2= 17.5245669568 :EORB -5.70454412684 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076810208 Ry :2S 001: 2S -43.154644522 Ry :2PP001: 2P* -36.189331829 Ry :2P 001: 2P -35.667673733 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.557628193 0.307484772 -0.465190624 0.000000000 :1S 002: 1S -2844.592629451 Ry :2S 002: 2S -451.578239557 Ry :2PP002: 2P* -425.792346789 Ry :2P 002: 2P -395.427070639 Ry :3S 002: 3S -95.583615592 Ry :3PP002: 3P* -84.717631125 Ry :3P 002: 3P -78.799152081 Ry :3DD002: 3D* -59.777332424 Ry :3D 002: 3D -58.511177799 Ry :4S 002: 4S -18.288428475 Ry :4PP002: 4P* -14.291494441 Ry :4P 002: 4P -13.033584758 Ry :4DD002: 4D* -6.484827406 Ry :4D 002: 4D -6.266656057 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.364922255 31.203120002 -16.644609585 0.000000000 :1S 003: 1S -36.456846518 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.091895049 -15.789513128 -28.286208102 -25.280932441 :1S 004: 1S -36.455148245 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846929 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214019 0.000000 9866.114839 9983.328858 :RTO002: 2 491.768532 0.000000 537553.465716 538045.234248 :RTO003: 3 14.967423 0.000000 304.062574 319.029997 :RTO004: 4 14.962282 0.000000 304.064398 319.026680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2449876 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7232032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418153 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365807 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92759 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3171876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227682 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6420075 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003343 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002334 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001890 :DIS : CHARGE DISTANCE ( 0.0003343 for atom 2 spin 1) 0.0002301 :BIG check (qbig,qrms,qtot) 0.111D-03 0.167D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50949 DISTAN 2.715E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 4.910E-04 % Step History 1 1.4167E-02 9.6079E-01 1.7452E-02 1.0000E+00 2 1.4243E-02 1.0291E+00 1.5753E-02 1.0000E+00 3 1.4095E-02 9.9782E-01 1.5708E-02 1.0000E+00 4 1.4017E-02 9.4902E-01 3.3183E-02 1.0000E+00 5 1.4303E-02 9.8596E-01 3.0664E-02 8.1726E-01 6 1.4588E-02 3.3527E-01 2.9831E-01 1.0000E+00 7 1.8462E-02 1.4873E+00 6.9759E-01 3.5676E-01 8 1.6212E-02 1.4873E+00 5.1107E-01 3.5676E-01 :INFO : Number of Memory Steps 8 Skipping 135 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.176920E+00 0.000000E+00 3.269432E-01 7.650524E+00 9.815128E+00 0.000000E+00 2 2.162219E-01 0.000000E+00 3.295090E-01 2.885597E-01 5.087352E-01 0.000000E+00 3 1.711920E-03 0.000000E+00 3.301291E-01 5.994307E-02 7.004940E-02 0.000000E+00 4 3.259085E-05 0.000000E+00 3.312386E-01 8.716685E-04 8.620731E-04 0.000000E+00 5 2.488105E-06 0.000000E+00 3.202811E-01 9.127043E-05 1.028699E-04 0.000000E+00 6 -1.398802E-07 0.000000E+00 3.204808E-01 7.267582E-06 8.124800E-06 0.000000E+00 7 2.283619E-09 0.000000E+00 -1.945430E-01 5.791320E-08 6.365909E-08 0.000000E+00 8 1.122852E-07 0.000000E+00 6.308502E-01 3.239724E-06 3.515936E-06 0.000000E+00 :INFO : / 0.224D+01 0.351D+01 :INFO : Ratio Explained 5.027E-06 Expected diagonalization 8.4294E-08 5.9626E-04 :INFO : Singular value 9.894E+00 Weight 1.000E+00 Projections -4.282E-03 -2.502E-04 :INFO : Singular value 5.886E-01 Weight 1.000E+00 Projections 8.068E-03 2.033E-03 :INFO : Singular value 6.008E-02 Weight 9.999E-01 Projections 2.430E-03 -1.448E-03 :INFO : Singular value 8.627E-04 Weight 6.767E-01 Projections 4.469E-03 -1.215E-02 :INFO : Singular value 1.028E-04 Weight 2.887E-02 Projections -5.506E-03 -3.342E-03 :INFO : Singular value 8.135E-06 Weight 1.861E-04 Projections -4.657E-03 -2.159E-06 :INFO : Singular value 3.510E-06 Weight 3.465E-05 Projections -1.238E-03 -4.386E-07 :INFO : Singular value 6.365E-08 Weight 1.140E-08 Projections -1.526E-03 3.049E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 51.97 1.378E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 106.34 1.505E+00 :INFOA : Angle MSEC to MSR1 Cauchy -0.66 :INFO : Bounds 0.187D-01 0.200D+00 0.193D+00 0.187D-01 :DIRM : MEMORY 8/8 RESCALE 3.79 RED 0.575 PRED 0.511 NEXT 0.778 COND 1.24E+00 :INFOA : Angle MSEC to MSR1 Full 13.13 :INFOA : Angle SubSpace to MSR1 7.63 1.235E-01 9 Limited by Atoms F by Step T :DIRP : |MSR1|= 2.410E-04 |PRATT|= 4.636E-04 ANGLE= 20.9 DEGREES :DIRQ : |MSR1|= 8.557E-04 |PRATT|= 1.797E-03 ANGLE= 39.4 DEGREES :DIR : |MSR1|= 8.890E-04 |PRATT|= 1.856E-03 ANGLE= 38.5 DEGREES :MIX : MSR1 REGULARIZATION: 5.96E-04 GREED: 0.019 LMStep 0.380 Step CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3176474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324110 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419875 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367296 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77208984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.823 -0.669 -5.784 0.000 partial forces :FOR003: 3.ATOM 23.038 -22.547 4.730 0.000 partial forces :FOR004: 4.ATOM 21.805 11.158 14.590 11.753 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.784 0.000 -0.669 partial forces :FCA003: 3.ATOM 4.730 0.000 -22.547 partial forces :FCA004: 4.ATOM 11.158 14.590 11.753 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.784134622 0.000000000 -0.668532304 partial forces :FGL003: 3.ATOM 4.729724274 0.000000000 -22.547490966 partial forces :FGL004: 4.ATOM 11.157521736 14.589661828 11.752594714 partial forces ------- LaVO3.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24382E+00 :EFG001: EFG = 2.00463 *10**21 V / m**2 V20 TOT/SRF= -1.14283 -0.02565 V22 TOT/SRF= 0.46364 0.00619 V22M TOT/SRF= -1.26188 -0.04727 V21 TOT/SRF= -0.43110 -0.00655 V21M TOT/SRF= -0.55109 -0.00490 1.12345 -1.26188 -0.43110 2.00463 0.00000 0.00000 -1.26188 0.19617 -0.55109 0.00000 -0.23486 0.00000 -0.43110 -0.55109 -1.31962 0.00000 0.00000 -1.76977 MAIN DIRECTIONS OF THE EFG 1.0000 0.6818 0.3767 -0.6933 1.0000 0.5221 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76568 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28839E+00 :EFG002: EFG = -11.41549 *10**21 V / m**2 V20 TOT/SRF= 2.61596 0.00734 V22 TOT/SRF= -3.41730 -0.01250 V22M TOT/SRF= 9.29700 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92762 9.29700 0.00000 -11.41549 0.00000 0.00000 9.29700 1.90697 0.00000 0.00000 8.39483 0.00000 0.00000 0.00000 3.02066 0.00000 0.00000 3.02066 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47078 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71645E+00 :EFG003: EFG = 3.96061 *10**21 V / m**2 V20 TOT/SRF= 3.42999 0.62757 V22 TOT/SRF= -0.70850 0.09524 V22M TOT/SRF= -0.30548 -0.07250 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68881 -0.30548 0.00000 -2.75186 0.00000 0.00000 -0.30548 -1.27180 0.00000 0.00000 -1.20875 0.00000 0.00000 0.00000 3.96061 0.00000 0.00000 3.96061 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38961 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80561 *10**21 V / m**2 V20 TOT/SRF= 1.06624 0.16533 V22 TOT/SRF= 1.30003 0.27912 V22M TOT/SRF= -0.53057 0.06379 V21 TOT/SRF= -2.82338 -0.53477 V21M TOT/SRF= -0.81899 0.01563 0.68443 -0.53057 -2.82338 3.80561 0.00000 0.00000 -0.53057 -1.91562 -0.81899 0.00000 -2.84551 0.00000 -2.82338 -0.81899 1.23119 0.00000 0.00000 -0.96010 MAIN DIRECTIONS OF THE EFG -0.8944 0.6972 -0.7956 -0.0602 1.0000 1.0000 1.0000 0.6837 -0.6513 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49543 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.599920615 -0.942902898 -5.519967846 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.863690604 -53.760478620 21.401346425 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.756256011 26.950121568 42.889964184 37.047126586 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457160E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457160E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186835E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186835E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232909E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232909E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192246E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192246E-03 :DEN : DENSITY INTEGRAL = -30184.30461632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92817 -0.92817 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29021 -0.29021 :VZERO:v0,v0c,v0x -1.82701 -0.92817 -0.89884 v5,v5c,v5x -1.82701 -0.92817 -0.89884 :VZERY:v0,v0c,v0x -1.22106 -0.29021 -0.93085 v5,v5c,v5x -1.22106 -0.29021 -0.93085 :VZERX:v0,v0c,v0x -1.87906 -0.96759 -0.91147 v5,v5c,v5x -1.87906 -0.96759 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6679 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3551 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 197 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226492 -4.0224537 -4.0222773 -4.0220957 -2.1127232 :EIG00006: -2.1118050 -2.1117074 -2.1105329 -2.1006353 -2.1003976 :EIG00011: -2.0995481 -2.0993081 -2.0966838 -2.0961291 -2.0950834 :EIG00016: -2.0947807 -1.6365494 -1.6319112 -1.6278322 -1.6245557 :EIG00021: -0.7223528 -0.6818357 -0.6774962 -0.6646876 -0.6567556 :EIG00026: -0.6532549 -0.6304335 -0.6301342 -0.6256572 -0.6223998 :EIG00031: -0.6103540 -0.6080986 -0.4458237 -0.4411670 -0.4371859 :EIG00036: -0.4339501 -0.4215991 -0.4151971 -0.4124487 -0.4096283 :EIG00041: -0.4073767 -0.3814923 -0.3614167 -0.3587910 0.2400337 :EIG00046: 0.2598246 0.2707309 0.2765372 0.3163545 0.3193187 :EIG00051: 0.3226380 0.3490306 0.3503151 0.3521258 0.3617395 :EIG00056: 0.3690152 0.3768522 0.3775946 0.3837195 0.3847367 :EIG00061: 0.3889934 0.3955344 0.4068924 0.4268158 0.4323953 :EIG00066: 0.4505966 0.4593970 0.4721884 0.4787961 0.4810326 :EIG00071: 0.4988566 0.5094594 0.5147707 0.5163041 0.5196520 :EIG00076: 0.5271471 0.5412440 0.5505199 0.5530078 0.5584519 :EIG00081: 0.7172064 0.7288118 0.7310402 0.7436733 0.8045476 :EIG00086: 0.8049005 0.8209488 0.8296101 0.8369893 0.8405149 :EIG00091: 0.8506850 0.8518445 0.9000424 0.9052839 0.9070391 :EIG00096: 0.9135921 0.9150712 0.9199886 0.9216369 0.9250683 :EIG00101: 0.9290473 0.9309019 0.9319778 0.9329334 0.9339709 :EIG00106: 0.9372283 0.9385792 0.9386727 0.9392287 0.9404525 :EIG00111: 0.9431446 0.9442772 0.9453119 0.9480202 0.9484775 :EIG00116: 0.9497927 0.9512432 0.9525604 0.9545634 0.9551978 :EIG00121: 0.9559589 0.9589261 0.9594987 0.9619818 0.9709550 :EIG00126: 0.9936470 1.0073343 1.0136505 1.0159025 1.0206471 :EIG00131: 1.0485426 1.0757817 1.0829444 1.0982455 1.0992372 :EIG00136: 1.1002672 1.1063818 1.1133373 1.1190198 1.1341649 :EIG00141: 1.1367989 1.1605850 1.1943087 1.1990466 1.2130517 :EIG00146: 1.2256128 1.2282749 1.2355184 1.2439877 1.3782815 :EIG00151: 1.4537834 1.4624300 1.5236804 1.5531189 1.5909856 :EIG00156: 1.6539064 1.6833026 1.6872304 1.6935592 1.7096358 :EIG00161: 1.7200931 1.7324799 1.7491713 1.7607292 1.7721050 :EIG00166: 1.7729592 1.7886651 1.8136016 1.8146811 1.8312426 :EIG00171: 1.8375470 1.8764479 1.8909219 1.9085764 1.9131875 :EIG00176: 1.9479593 1.9626657 1.9672988 1.9979444 2.0056349 :EIG00181: 2.0506532 2.0673816 2.0757079 2.1086969 2.1123318 :EIG00186: 2.1398772 2.1451543 2.1517515 2.1595425 2.2357129 :EIG00191: 2.2455957 2.2484437 2.2675999 2.2739577 2.2901725 :EIG00196: 2.3012731 2.3062662 2.3248226 2.3274735 2.4012883 :EIG00201: 2.4089372 2.4188177 2.4373234 2.4657631 2.4813841 :EIG00206: 2.4942142 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532548 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4107 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5003 0.3745 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3488 0.1517 0.3660 2.3602 0.6605 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12095 -1.23383 0.19111 -1.31205 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1608 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6212 4.9493 -0.4331 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4585 0.3630 0.4338 0.1555 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92205 9.28323 1.90353 3.01852 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641845 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3160 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7084 0.0053 -1.2455 0.0014 -1.6364 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: 0.0155 0.3936 3.8931 0.4084 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40625 -0.22558 -0.75509 3.16134 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636553 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3244 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7253 0.0049 -1.2849 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8930 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47936 -0.60911 -1.50108 1.02172 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.933109 :SUM : SUM OF EIGENVALUES = -84.998708263 :XSUM : SUM OF EIGENVALUES = -118.388721437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0996833183 Phidc= 30.5032508161 Eimp-TrlogGimp= -2.86166876299 Tr(Sigma*G)/2-Phidc= -19.4035674978 = 16.8332816371 sum_i Sigma_oo(i)*n(i)/2= 17.4413505143 *n/2= 17.5245669568 :EORB -5.70454412684 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076832536 Ry :2S 001: 2S -43.154672653 Ry :2PP001: 2P* -36.189359400 Ry :2P 001: 2P -35.667701338 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.412739344 0.285575273 -0.297994177 0.000000000 :1S 002: 1S -2844.592640721 Ry :2S 002: 2S -451.578249303 Ry :2PP002: 2P* -425.792356626 Ry :2P 002: 2P -395.427080422 Ry :3S 002: 3S -95.583625478 Ry :3PP002: 3P* -84.717641000 Ry :3P 002: 3P -78.799161983 Ry :3DD002: 3D* -59.777342215 Ry :3D 002: 3D -58.511187599 Ry :4S 002: 4S -18.288440240 Ry :4PP002: 4P* -14.291506279 Ry :4P 002: 4P -13.033596712 Ry :4DD002: 4D* -6.484839342 Ry :4D 002: 4D -6.266668010 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.371476338 31.206714476 -16.651795998 0.000000000 :1S 003: 1S -36.456871530 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.097980875 -15.789555699 -28.289843849 -25.286729679 :1S 004: 1S -36.455150651 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846930 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213879 0.000000 9866.114788 9983.328667 :RTO002: 2 491.764760 0.000000 537553.465673 538045.230433 :RTO003: 3 14.967549 0.000000 304.062577 319.030126 :RTO004: 4 14.962120 0.000000 304.064384 319.026504 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2448600 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5325478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231459 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418453 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92744 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3176474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419875 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001780 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002311 :DIS : CHARGE DISTANCE ( 0.0003287 for atom 2 spin 1) 0.0002465 :BIG check (qbig,qrms,qtot) 0.110D-03 0.178D-03 0.247D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50953 DISTAN 1.910E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 3.348E-04 % Step History 1 1.4243E-02 1.0291E+00 1.5753E-02 1.0000E+00 2 1.4095E-02 9.9782E-01 1.5708E-02 1.0000E+00 3 1.4017E-02 9.4902E-01 3.3183E-02 1.0000E+00 4 1.4303E-02 9.8596E-01 3.0664E-02 8.1726E-01 5 1.4588E-02 3.3527E-01 2.9831E-01 1.0000E+00 6 1.8462E-02 1.4873E+00 6.9759E-01 3.5676E-01 7 1.6212E-02 5.7488E-01 5.1107E-01 3.7978E-01 8 1.8651E-02 5.7488E-01 7.7804E-01 3.7978E-01 :INFO : Number of Memory Steps 8 Skipping 136 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.569602E+00 7.361995E-01 3.419569E-01 6.593854E+00 8.259460E+00 0.000000E+00 2 1.569602E+00 -7.361995E-01 3.418192E-01 1.327005E+00 2.798303E+00 0.000000E+00 3 1.754685E-03 0.000000E+00 3.435938E-01 6.229866E-02 6.639473E-02 0.000000E+00 4 5.259230E-04 0.000000E+00 3.399500E-01 1.666387E-02 1.715872E-02 0.000000E+00 5 2.495166E-05 0.000000E+00 3.414096E-01 1.690151E-04 1.821990E-04 0.000000E+00 6 4.358242E-07 0.000000E+00 -1.769414E-01 6.580119E-06 7.202065E-06 0.000000E+00 7 8.231558E-08 0.000000E+00 7.429014E-01 2.893592E-06 3.208208E-06 0.000000E+00 8 -6.772566E-09 0.000000E+00 8.668197E-01 5.774203E-07 5.845781E-07 0.000000E+00 :INFO : / 0.161D+01 0.420D+01 :INFO : Ratio Explained 6.179E-06 Expected diagonalization 1.5651E-06 2.5000E-04 :INFO : Singular value 8.539E+00 Weight 1.000E+00 Projections -1.293E-02 -1.306E-04 :INFO : Singular value 2.817E+00 Weight 1.000E+00 Projections -9.394E-03 3.289E-04 :INFO : Singular value 6.445E-02 Weight 1.000E+00 Projections -8.319E-03 -1.444E-03 :INFO : Singular value 1.699E-02 Weight 9.998E-01 Projections 1.799E-02 3.744E-03 :INFO : Singular value 1.822E-04 Weight 3.468E-01 Projections 1.406E-02 -2.913E-02 :INFO : Singular value 7.204E-06 Weight 8.296E-04 Projections -1.337E-03 -5.092E-05 :INFO : Singular value 3.211E-06 Weight 1.649E-04 Projections 1.340E-03 9.464E-06 :INFO : Singular value 5.839E-07 Weight 5.455E-06 Projections -3.939E-03 4.681E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 88.32 9.200E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 98.36 6.459E-01 :INFOA : Angle MSEC to MSR1 Cauchy 0.95 :INFO : Bounds 0.240D-01 0.200D+00 0.235D+00 0.240D-01 :DIRM : MEMORY 8/8 RESCALE 4.52 RED 0.684 PRED 0.778 NEXT 0.640 COND 1.07E+00 :INFOA : Angle MSEC to MSR1 Full 11.53 :INFOA : Angle SubSpace to MSR1 3.49 4.115E-02 10 Limited by Atoms F by Step T :DIRP : |MSR1|= 4.271E-04 |PRATT|= 3.897E-04 ANGLE= 31.9 DEGREES :DIRQ : |MSR1|= 6.408E-04 |PRATT|= 1.225E-03 ANGLE= 58.4 DEGREES :DIR : |MSR1|= 7.701E-04 |PRATT|= 1.286E-03 ANGLE= 56.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.024 LMStep 0.662 Step CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3181013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419595 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367010 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77193206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.855 -0.657 -5.818 0.000 partial forces :FOR003: 3.ATOM 23.048 -22.554 4.750 0.000 partial forces :FOR004: 4.ATOM 21.818 11.161 14.600 11.760 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.818 0.000 -0.657 partial forces :FCA003: 3.ATOM 4.750 0.000 -22.554 partial forces :FCA004: 4.ATOM 11.161 14.600 11.760 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.817962023 0.000000000 -0.657327625 partial forces :FGL003: 3.ATOM 4.749550427 0.000000000 -22.553764144 partial forces :FGL004: 4.ATOM 11.160565869 14.600120335 11.760396907 partial forces ------- LaVO3.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24381E+00 :EFG001: EFG = 2.00856 *10**21 V / m**2 V20 TOT/SRF= -1.14491 -0.02568 V22 TOT/SRF= 0.46421 0.00620 V22M TOT/SRF= -1.26457 -0.04732 V21 TOT/SRF= -0.43187 -0.00656 V21M TOT/SRF= -0.55180 -0.00491 1.12522 -1.26457 -0.43187 2.00856 0.00000 0.00000 -1.26457 0.19681 -0.55180 0.00000 -0.23570 0.00000 -0.43187 -0.55180 -1.32203 0.00000 0.00000 -1.77286 MAIN DIRECTIONS OF THE EFG 1.0000 0.6820 0.3768 -0.6935 1.0000 0.5221 -0.0148 -0.7791 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76530 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28841E+00 :EFG002: EFG = -11.41518 *10**21 V / m**2 V20 TOT/SRF= 2.61575 0.00734 V22 TOT/SRF= -3.41730 -0.01250 V22M TOT/SRF= 9.29681 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92750 9.29681 0.00000 -11.41518 0.00000 0.00000 9.29681 1.90709 0.00000 0.00000 8.39477 0.00000 0.00000 0.00000 3.02041 0.00000 0.00000 3.02041 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47081 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71645E+00 :EFG003: EFG = 3.96082 *10**21 V / m**2 V20 TOT/SRF= 3.43017 0.62759 V22 TOT/SRF= -0.70895 0.09523 V22M TOT/SRF= -0.30580 -0.07251 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68936 -0.30580 0.00000 -2.75250 0.00000 0.00000 -0.30580 -1.27146 0.00000 0.00000 -1.20831 0.00000 0.00000 0.00000 3.96082 0.00000 0.00000 3.96082 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38987 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80585 *10**21 V / m**2 V20 TOT/SRF= 1.06628 0.16534 V22 TOT/SRF= 1.30001 0.27912 V22M TOT/SRF= -0.53084 0.06379 V21 TOT/SRF= -2.82361 -0.53479 V21M TOT/SRF= -0.81926 0.01563 0.68440 -0.53084 -2.82361 3.80585 0.00000 0.00000 -0.53084 -1.91563 -0.81926 0.00000 -2.84601 0.00000 -2.82361 -0.81926 1.23123 0.00000 0.00000 -0.95984 MAIN DIRECTIONS OF THE EFG -0.8943 0.6973 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6512 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49560 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.666178654 -0.986073995 -5.579716715 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.874280640 -53.773649933 21.396890720 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.770371381 26.958763744 42.900731574 37.052284830 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457194E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457194E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186812E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186812E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233083E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233083E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192566E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192566E-03 :DEN : DENSITY INTEGRAL = -30184.31128834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92819 -0.92819 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29022 -0.29022 :VZERO:v0,v0c,v0x -1.82703 -0.92819 -0.89884 v5,v5c,v5x -1.82703 -0.92819 -0.89884 :VZERY:v0,v0c,v0x -1.22108 -0.29022 -0.93086 v5,v5c,v5x -1.22108 -0.29022 -0.93086 :VZERX:v0,v0c,v0x -1.87907 -0.96760 -0.91147 v5,v5c,v5x -1.87907 -0.96760 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 189 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226681 -4.0224726 -4.0222962 -4.0221146 -2.1127563 :EIG00006: -2.1118381 -2.1117403 -2.1105661 -2.1006497 -2.1004119 :EIG00011: -2.0995617 -2.0993226 -2.0966898 -2.0961357 -2.0950892 :EIG00016: -2.0947864 -1.6365230 -1.6318846 -1.6278054 -1.6245289 :EIG00021: -0.7223541 -0.6818405 -0.6775005 -0.6646902 -0.6567604 :EIG00026: -0.6532593 -0.6304387 -0.6301401 -0.6256644 -0.6224062 :EIG00031: -0.6103631 -0.6081071 -0.4458042 -0.4411468 -0.4371646 :EIG00036: -0.4339285 -0.4215752 -0.4151764 -0.4124277 -0.4096077 :EIG00041: -0.4073583 -0.3814768 -0.3614006 -0.3587745 0.2400261 :EIG00046: 0.2598169 0.2707296 0.2765277 0.3163424 0.3193090 :EIG00051: 0.3226278 0.3490275 0.3503124 0.3521211 0.3617368 :EIG00056: 0.3690127 0.3768478 0.3775883 0.3837136 0.3847301 :EIG00061: 0.3889885 0.3955297 0.4068888 0.4268092 0.4323848 :EIG00066: 0.4505910 0.4593918 0.4721827 0.4787910 0.4810270 :EIG00071: 0.4988512 0.5094539 0.5147649 0.5162973 0.5196444 :EIG00076: 0.5271414 0.5412379 0.5505124 0.5529991 0.5584435 :EIG00081: 0.7171901 0.7288044 0.7310304 0.7436644 0.8045392 :EIG00086: 0.8048863 0.8209316 0.8296012 0.8369792 0.8405053 :EIG00091: 0.8506698 0.8518326 0.9000363 0.9052725 0.9070354 :EIG00096: 0.9136092 0.9150880 0.9200194 0.9216655 0.9250972 :EIG00101: 0.9290706 0.9309238 0.9319932 0.9329637 0.9340028 :EIG00106: 0.9372597 0.9386066 0.9387018 0.9392589 0.9404837 :EIG00111: 0.9431673 0.9443080 0.9453430 0.9480512 0.9485075 :EIG00116: 0.9498237 0.9512724 0.9525926 0.9545940 0.9552287 :EIG00121: 0.9559900 0.9589548 0.9595295 0.9620130 0.9709798 :EIG00126: 0.9936665 1.0073221 1.0136639 1.0159189 1.0206598 :EIG00131: 1.0485585 1.0757812 1.0829513 1.0982479 1.0992394 :EIG00136: 1.1002700 1.1063890 1.1133458 1.1190304 1.1341629 :EIG00141: 1.1368038 1.1605961 1.1943270 1.1990655 1.2130645 :EIG00146: 1.2256249 1.2282873 1.2355315 1.2440045 1.3782866 :EIG00151: 1.4537896 1.4624391 1.5236882 1.5531245 1.5909920 :EIG00156: 1.6539052 1.6833076 1.6872374 1.6935659 1.7096378 :EIG00161: 1.7200934 1.7324880 1.7491804 1.7607315 1.7721010 :EIG00166: 1.7729619 1.7886682 1.8136079 1.8146847 1.8312444 :EIG00171: 1.8375527 1.8764521 1.8909266 1.9085829 1.9131883 :EIG00176: 1.9479664 1.9626694 1.9673030 1.9979511 2.0056403 :EIG00181: 2.0506586 2.0673857 2.0757152 2.1087013 2.1123356 :EIG00186: 2.1398896 2.1451581 2.1517565 2.1595493 2.2357227 :EIG00191: 2.2456044 2.2484520 2.2676065 2.2739653 2.2901807 :EIG00196: 2.3012794 2.3062735 2.3248287 2.3274820 2.4012936 :EIG00201: 2.4089420 2.4188228 2.4373278 2.4657727 2.4813878 :EIG00206: 2.4942200 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4108 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5003 0.3745 0.5895 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3483 0.1517 0.3661 2.3603 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12004 -1.23257 0.19094 -1.31099 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1608 1.7513 1.7469 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6212 4.9493 -0.4331 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4585 0.3630 0.4338 0.1555 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92208 9.28304 1.90363 3.01845 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7084 0.0053 -1.2455 0.0014 -1.6364 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: 0.0155 0.3934 3.8932 0.4084 0.0114 0.6078 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40655 -0.22555 -0.75558 3.16213 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636599 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7253 0.0049 -1.2849 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47949 -0.60903 -1.50144 1.02195 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.933347 :SUM : SUM OF EIGENVALUES = -84.999066023 :XSUM : SUM OF EIGENVALUES = -118.389818665 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0996833183 Phidc= 30.5032508161 Eimp-TrlogGimp= -2.86166876299 Tr(Sigma*G)/2-Phidc= -19.4035674978 = 16.8332816371 sum_i Sigma_oo(i)*n(i)/2= 17.4413505143 *n/2= 17.5245669568 :EORB -5.70454412684 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076831974 Ry :2S 001: 2S -43.154685843 Ry :2PP001: 2P* -36.189371012 Ry :2P 001: 2P -35.667713065 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.406677176 0.325463289 -0.243844157 0.000000000 :1S 002: 1S -2844.592587879 Ry :2S 002: 2S -451.578198792 Ry :2PP002: 2P* -425.792305671 Ry :2P 002: 2P -395.427029629 Ry :3S 002: 3S -95.583578776 Ry :3PP002: 3P* -84.717594096 Ry :3P 002: 3P -78.799115308 Ry :3DD002: 3D* -59.777294996 Ry :3D 002: 3D -58.511140455 Ry :4S 002: 4S -18.288400047 Ry :4PP002: 4P* -14.291466416 Ry :4P 002: 4P -13.033557290 Ry :4DD002: 4D* -6.484800938 Ry :4D 002: 4D -6.266629730 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.379558028 31.215926398 -16.651698572 0.000000000 :1S 003: 1S -36.456899488 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.107819783 -15.793896707 -28.297046534 -25.291951912 :1S 004: 1S -36.455178109 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846928 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213992 0.000000 9866.114588 9983.328580 :RTO002: 2 491.766841 0.000000 537553.464187 538045.231028 :RTO003: 3 14.967724 0.000000 304.062590 319.030314 :RTO004: 4 14.962218 0.000000 304.064395 319.026614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2445592 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5326132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7231353 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418996 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92794 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3181013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419595 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367010 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000957 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001739 :DIS : CHARGE DISTANCE ( 0.0003177 for atom 1 spin 1) 0.0002132 :BIG check (qbig,qrms,qtot) 0.106D-03 0.162D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50962 DISTAN 2.773E-03 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 2.833E-04 % Step History 1 1.4095E-02 9.9782E-01 1.5708E-02 1.0000E+00 2 1.4017E-02 9.4902E-01 3.3183E-02 1.0000E+00 3 1.4303E-02 9.8596E-01 3.0664E-02 8.1726E-01 4 1.4588E-02 3.3527E-01 2.9831E-01 1.0000E+00 5 1.8462E-02 1.4873E+00 6.9759E-01 3.5676E-01 6 1.6212E-02 5.7488E-01 5.1107E-01 3.7978E-01 7 1.8651E-02 6.8372E-01 7.7804E-01 6.6192E-01 8 2.4012E-02 6.8372E-01 6.3955E-01 6.6192E-01 :INFO : Number of Memory Steps 8 Skipping 137 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.762048E+00 8.758345E-01 3.486855E-01 6.434785E+00 8.033852E+00 0.000000E+00 2 1.762048E+00 -8.758345E-01 3.510188E-01 1.394900E+00 3.338398E+00 0.000000E+00 3 7.527736E-03 0.000000E+00 3.526066E-01 1.424141E-01 1.295924E-01 0.000000E+00 4 2.975320E-03 0.000000E+00 3.551311E-01 2.244726E-02 2.713386E-02 0.000000E+00 5 1.248663E-04 0.000000E+00 4.261453E-02 5.433450E-03 5.727700E-03 0.000000E+00 6 -2.051764E-09 0.000000E+00 7.001926E-01 1.639014E-05 1.600061E-05 0.000000E+00 7 4.129489E-07 0.000000E+00 7.880254E-01 6.304688E-07 6.242762E-07 0.000000E+00 8 2.376964E-07 0.000000E+00 5.964494E-01 2.866171E-06 3.384760E-06 0.000000E+00 :INFO : / 0.128D+01 0.365D+01 :INFO : Ratio Explained 3.456E-07 Expected diagonalization 1.5640E-06 2.5000E-04 :INFO : Singular value 8.611E+00 Weight 1.000E+00 Projections -8.976E-04 2.752E-04 :INFO : Singular value 3.267E+00 Weight 1.000E+00 Projections -3.655E-04 4.786E-05 :INFO : Singular value 1.246E-01 Weight 1.000E+00 Projections 1.380E-04 -6.622E-04 :INFO : Singular value 2.697E-02 Weight 9.999E-01 Projections 5.071E-04 -5.192E-03 :INFO : Singular value 5.714E-03 Weight 9.981E-01 Projections 7.091E-04 8.402E-03 :INFO : Singular value 1.601E-05 Weight 4.083E-03 Projections 7.895E-03 1.151E-04 :INFO : Singular value 3.391E-06 Weight 1.839E-04 Projections -5.385E-03 -7.751E-06 :INFO : Singular value 6.228E-07 Weight 6.207E-06 Projections -2.244E-03 3.566E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 48.51 2.022E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 47.19 1.916E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.280D-01 0.200D+00 0.486D+00 0.280D-01 :DIRM : MEMORY 8/8 RESCALE 5.20 RED 0.938 PRED 0.640 NEXT 0.308 COND 1.08E+00 :INFOA : Angle MSEC to MSR1 Full 1.43 :INFOA : Angle SubSpace to MSR1 4.14 2.743E-02 12 Limited by Atoms F by Step T :DIRP : |MSR1|= 4.637E-04 |PRATT|= 6.498E-04 ANGLE= 24.6 DEGREES :DIRQ : |MSR1|= 7.513E-04 |PRATT|= 1.037E-03 ANGLE= 57.3 DEGREES :DIR : |MSR1|= 8.829E-04 |PRATT|= 1.224E-03 ANGLE= 50.0 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.028 LMStep 0.743 Step CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3172282 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228780 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419763 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77177224 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.861 -0.661 -5.824 0.000 partial forces :FOR003: 3.ATOM 23.051 -22.558 4.745 0.000 partial forces :FOR004: 4.ATOM 21.823 11.165 14.604 11.760 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.824 0.000 -0.661 partial forces :FCA003: 3.ATOM 4.745 0.000 -22.558 partial forces :FCA004: 4.ATOM 11.165 14.604 11.760 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.823560872 0.000000000 -0.660610706 partial forces :FGL003: 3.ATOM 4.745192148 0.000000000 -22.557723535 partial forces :FGL004: 4.ATOM 11.164867037 14.603685040 11.760332918 partial forces ------- LaVO3.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24380E+00 :EFG001: EFG = 2.00532 *10**21 V / m**2 V20 TOT/SRF= -1.14318 -0.02563 V22 TOT/SRF= 0.46393 0.00620 V22M TOT/SRF= -1.26229 -0.04726 V21 TOT/SRF= -0.43111 -0.00654 V21M TOT/SRF= -0.55120 -0.00489 1.12394 -1.26229 -0.43111 2.00532 0.00000 0.00000 -1.26229 0.19609 -0.55120 0.00000 -0.23509 0.00000 -0.43111 -0.55120 -1.32003 0.00000 0.00000 -1.77022 MAIN DIRECTIONS OF THE EFG 1.0000 0.6817 0.3767 -0.6932 1.0000 0.5221 -0.0147 -0.7789 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76553 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28841E+00 :EFG002: EFG = -11.41583 *10**21 V / m**2 V20 TOT/SRF= 2.61606 0.00735 V22 TOT/SRF= -3.41759 -0.01250 V22M TOT/SRF= 9.29720 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92798 9.29720 0.00000 -11.41583 0.00000 0.00000 9.29720 1.90721 0.00000 0.00000 8.39506 0.00000 0.00000 0.00000 3.02077 0.00000 0.00000 3.02077 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47078 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71644E+00 :EFG003: EFG = 3.96120 *10**21 V / m**2 V20 TOT/SRF= 3.43050 0.62759 V22 TOT/SRF= -0.70880 0.09524 V22M TOT/SRF= -0.30574 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68940 -0.30574 0.00000 -2.75253 0.00000 0.00000 -0.30574 -1.27179 0.00000 0.00000 -1.20867 0.00000 0.00000 0.00000 3.96120 0.00000 0.00000 3.96120 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38975 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72278E+00 :EFG004: EFG = 3.80627 *10**21 V / m**2 V20 TOT/SRF= 1.06637 0.16533 V22 TOT/SRF= 1.30022 0.27914 V22M TOT/SRF= -0.53073 0.06378 V21 TOT/SRF= -2.82392 -0.53479 V21M TOT/SRF= -0.81913 0.01564 0.68456 -0.53073 -2.82392 3.80627 0.00000 0.00000 -0.53073 -1.91589 -0.81913 0.00000 -2.84606 0.00000 -2.82392 -0.81913 1.23133 0.00000 0.00000 -0.96021 MAIN DIRECTIONS OF THE EFG -0.8944 0.6972 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6513 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49546 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.323235735 -1.159765124 -5.195361734 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.849796625 -53.775052032 21.327042658 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.750437576 26.966325999 42.886248038 37.029777305 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457174E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457174E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186771E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186771E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232570E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232570E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192104E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192104E-03 :DEN : DENSITY INTEGRAL = -30184.33398993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92815 -0.92815 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29023 -0.29023 :VZERO:v0,v0c,v0x -1.82698 -0.92815 -0.89883 v5,v5c,v5x -1.82698 -0.92815 -0.89883 :VZERY:v0,v0c,v0x -1.22108 -0.29023 -0.93085 v5,v5c,v5x -1.22108 -0.29023 -0.93085 :VZERX:v0,v0c,v0x -1.87903 -0.96757 -0.91146 v5,v5c,v5x -1.87903 -0.96757 -0.91146 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0723 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 205 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226092 -4.0224137 -4.0222374 -4.0220557 -2.1126868 :EIG00006: -2.1117688 -2.1116707 -2.1104963 -2.1005996 -2.1003619 :EIG00011: -2.0995124 -2.0992720 -2.0966494 -2.0960944 -2.0950488 :EIG00016: -2.0947460 -1.6364779 -1.6318390 -1.6277594 -1.6244825 :EIG00021: -0.7223744 -0.6818540 -0.6775114 -0.6647008 -0.6567628 :EIG00026: -0.6532651 -0.6304632 -0.6301640 -0.6256718 -0.6224312 :EIG00031: -0.6103728 -0.6081383 -0.4457806 -0.4411171 -0.4371330 :EIG00036: -0.4338960 -0.4215422 -0.4151465 -0.4123991 -0.4095773 :EIG00041: -0.4073297 -0.3814551 -0.3613792 -0.3587531 0.2400115 :EIG00046: 0.2597981 0.2707100 0.2765306 0.3163437 0.3192942 :EIG00051: 0.3226133 0.3490056 0.3502964 0.3520983 0.3617212 :EIG00056: 0.3690066 0.3768458 0.3775793 0.3837017 0.3847154 :EIG00061: 0.3889748 0.3955158 0.4068700 0.4268139 0.4323835 :EIG00066: 0.4505838 0.4593804 0.4721692 0.4787876 0.4810085 :EIG00071: 0.4988405 0.5094390 0.5147523 0.5162701 0.5196162 :EIG00076: 0.5271152 0.5412156 0.5504917 0.5529808 0.5584216 :EIG00081: 0.7172273 0.7288326 0.7310586 0.7436932 0.8045708 :EIG00086: 0.8049209 0.8209730 0.8296291 0.8370135 0.8405386 :EIG00091: 0.8507141 0.8518658 0.9000733 0.9053066 0.9070754 :EIG00096: 0.9136435 0.9151290 0.9200801 0.9217253 0.9251543 :EIG00101: 0.9291268 0.9309801 0.9320455 0.9330260 0.9340682 :EIG00106: 0.9373234 0.9386657 0.9387653 0.9393229 0.9405451 :EIG00111: 0.9432275 0.9443740 0.9454081 0.9481164 0.9485714 :EIG00116: 0.9498873 0.9513340 0.9526594 0.9546569 0.9552944 :EIG00121: 0.9560548 0.9590161 0.9595908 0.9620759 0.9710232 :EIG00126: 0.9936997 1.0073593 1.0136803 1.0159395 1.0206701 :EIG00131: 1.0485720 1.0758104 1.0829595 1.0982661 1.0992558 :EIG00136: 1.1002866 1.1064015 1.1133622 1.1190397 1.1341875 :EIG00141: 1.1368219 1.1606138 1.1943448 1.1990840 1.2130720 :EIG00146: 1.2256346 1.2283002 1.2355425 1.2440217 1.3782843 :EIG00151: 1.4537894 1.4624368 1.5236871 1.5531243 1.5909929 :EIG00156: 1.6539058 1.6833069 1.6872327 1.6935664 1.7096363 :EIG00161: 1.7200941 1.7324873 1.7491802 1.7607234 1.7720929 :EIG00166: 1.7729621 1.7886679 1.8136083 1.8146833 1.8312479 :EIG00171: 1.8375554 1.8764555 1.8909305 1.9085883 1.9131928 :EIG00176: 1.9479689 1.9626695 1.9672994 1.9979440 2.0056357 :EIG00181: 2.0506582 2.0673882 2.0757169 2.1087055 2.1123402 :EIG00186: 2.1398952 2.1451660 2.1517636 2.1595545 2.2357279 :EIG00191: 2.2456130 2.2484530 2.2676072 2.2739701 2.2901817 :EIG00196: 2.3012772 2.3062743 2.3248239 2.3274800 2.4012920 :EIG00201: 2.4089394 2.4188207 2.4373256 2.4657722 2.4813787 :EIG00206: 2.4942158 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4105 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5003 0.3744 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3488 0.1517 0.3661 2.3600 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12121 -1.23376 0.19052 -1.31173 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4553 0.2946 0.4585 0.3630 0.4338 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92223 9.28325 1.90311 3.01911 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641923 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4084 0.0114 0.6078 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40621 -0.22548 -0.75517 3.16137 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636731 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9309 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7253 0.0049 -1.2849 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8932 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47945 -0.60902 -1.50127 1.02182 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.932698 :SUM : SUM OF EIGENVALUES = -84.997928761 :XSUM : SUM OF EIGENVALUES = -118.388853568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0996833183 Phidc= 30.5032508161 Eimp-TrlogGimp= -2.86166876299 Tr(Sigma*G)/2-Phidc= -19.4035674978 = 16.8332816371 sum_i Sigma_oo(i)*n(i)/2= 17.4413505143 *n/2= 17.5245669568 :EORB -5.70454412684 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076726557 Ry :2S 001: 2S -43.154582633 Ry :2PP001: 2P* -36.189267060 Ry :2P 001: 2P -35.667609190 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.728955466 0.465079285 -0.561317494 0.000000000 :1S 002: 1S -2844.592475444 Ry :2S 002: 2S -451.578093477 Ry :2PP002: 2P* -425.792199366 Ry :2P 002: 2P -395.426923723 Ry :3S 002: 3S -95.583480512 Ry :3PP002: 3P* -84.717495459 Ry :3P 002: 3P -78.799017078 Ry :3DD002: 3D* -59.777195902 Ry :3D 002: 3D -58.511041492 Ry :4S 002: 4S -18.288312260 Ry :4PP002: 4P* -14.291379267 Ry :4P 002: 4P -13.033470937 Ry :4DD002: 4D* -6.484716924 Ry :4D 002: 4D -6.266546055 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.369902966 31.211902082 -16.638726042 0.000000000 :1S 003: 1S -36.456886358 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.098963883 -15.795237018 -28.291640901 -25.282768339 :1S 004: 1S -36.455221893 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846922 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213545 0.000000 9866.114448 9983.327993 :RTO002: 2 491.748091 0.000000 537553.461140 538045.209231 :RTO003: 3 14.967672 0.000000 304.062596 319.030268 :RTO004: 4 14.962544 0.000000 304.064439 319.026983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2444666 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419231 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92711 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3172282 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228780 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419763 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001264 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000887 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000737 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001017 :DIS : CHARGE DISTANCE ( 0.0001264 for atom 1 spin 1) 0.0000984 :BIG check (qbig,qrms,qtot) 0.421D-04 0.707D-04 0.984D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50954 DISTAN 2.306E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.940E-04 % Step History 1 1.4017E-02 9.4902E-01 3.3183E-02 1.0000E+00 2 1.4303E-02 9.8596E-01 3.0664E-02 8.1726E-01 3 1.4588E-02 3.3527E-01 2.9831E-01 1.0000E+00 4 1.8462E-02 1.4873E+00 6.9759E-01 3.5676E-01 5 1.6212E-02 5.7488E-01 5.1107E-01 3.7978E-01 6 1.8651E-02 6.8372E-01 7.7804E-01 6.6192E-01 7 2.4012E-02 9.3804E-01 6.3955E-01 7.4346E-01 8 2.8010E-02 9.3804E-01 3.0844E-01 7.4346E-01 :INFO : Number of Memory Steps 8 Skipping 138 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.232490E+00 3.763339E-01 3.475785E-01 5.252134E+00 6.534120E+00 0.000000E+00 2 1.232490E+00 -3.763339E-01 3.388382E-01 2.160219E+00 3.211752E+00 0.000000E+00 3 3.386490E-01 0.000000E+00 3.399949E-01 5.388994E-01 1.009047E+00 0.000000E+00 4 1.197575E-03 0.000000E+00 -8.680618E-02 3.760192E-02 3.970663E-02 0.000000E+00 5 2.397729E-04 0.000000E+00 7.280723E-01 1.078727E-02 1.007866E-02 0.000000E+00 6 1.265811E-06 0.000000E+00 4.885762E-01 3.499436E-04 3.547846E-04 0.000000E+00 7 -4.300736E-07 0.000000E+00 2.317241E-01 6.489176E-06 6.088545E-06 0.000000E+00 8 2.112026E-07 0.000000E+00 4.170899E-01 1.763718E-06 2.111202E-06 0.000000E+00 :INFO : / 0.192D+01 0.426D+01 :INFO : Ratio Explained 9.298E-07 Expected diagonalization 4.3499E+00 2.5000E-04 :INFO : Singular value 6.714E+00 Weight 1.000E+00 Projections -2.427E-04 -3.023E-04 :INFO : Singular value 3.203E+00 Weight 1.000E+00 Projections -8.328E-05 -2.348E-04 :INFO : Singular value 1.017E+00 Weight 1.000E+00 Projections -1.482E-04 3.991E-04 :INFO : Singular value 3.891E-02 Weight 1.000E+00 Projections 1.118E-03 -1.113E-03 :INFO : Singular value 9.963E-03 Weight 9.994E-01 Projections 2.963E-03 -2.233E-04 :INFO : Singular value 3.548E-04 Weight 6.682E-01 Projections -2.350E-03 4.841E-03 :INFO : Singular value 6.108E-06 Weight 5.965E-04 Projections -9.922E-04 -3.181E-05 :INFO : Singular value 2.104E-06 Weight 7.086E-05 Projections 2.899E-03 -4.329E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 27.68 1.428E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 26.43 2.997E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.99 :INFO : Bounds 0.352D-01 0.200D+00 0.345D+00 0.352D-01 :DIRM : MEMORY 8/8 RESCALE 5.82 RED 0.737 PRED 0.308 NEXT 0.434 COND 8.39E-01 :INFOA : Angle MSEC to MSR1 Full 7.05 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.007E-04 |PRATT|= 6.055E-04 ANGLE= 143.9 DEGREES :DIRQ : |MSR1|= 1.481E-04 |PRATT|= 7.102E-04 ANGLE= 138.8 DEGREES :DIR : |MSR1|= 1.791E-04 |PRATT|= 9.333E-04 ANGLE= 140.2 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.035 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3171047 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324723 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228858 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419809 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77224144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.798 -0.695 -5.757 0.000 partial forces :FOR003: 3.ATOM 23.045 -22.563 4.688 0.000 partial forces :FOR004: 4.ATOM 21.813 11.171 14.595 11.747 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.757 0.000 -0.695 partial forces :FCA003: 3.ATOM 4.688 0.000 -22.563 partial forces :FCA004: 4.ATOM 11.171 14.595 11.747 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.756679228 0.000000000 -0.694685839 partial forces :FGL003: 3.ATOM 4.688316616 0.000000000 -22.563149950 partial forces :FGL004: 4.ATOM 11.171088981 14.594607137 11.747008966 partial forces ------- LaVO3.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24380E+00 :EFG001: EFG = 2.00448 *10**21 V / m**2 V20 TOT/SRF= -1.14273 -0.02563 V22 TOT/SRF= 0.46383 0.00620 V22M TOT/SRF= -1.26171 -0.04725 V21 TOT/SRF= -0.43094 -0.00654 V21M TOT/SRF= -0.55104 -0.00489 1.12359 -1.26171 -0.43094 2.00448 0.00000 0.00000 -1.26171 0.19592 -0.55104 0.00000 -0.23493 0.00000 -0.43094 -0.55104 -1.31951 0.00000 0.00000 -1.76956 MAIN DIRECTIONS OF THE EFG 1.0000 0.6817 0.3767 -0.6931 1.0000 0.5222 -0.0147 -0.7789 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76560 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28841E+00 :EFG002: EFG = -11.41593 *10**21 V / m**2 V20 TOT/SRF= 2.61613 0.00735 V22 TOT/SRF= -3.41761 -0.01250 V22M TOT/SRF= 9.29725 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92804 9.29725 0.00000 -11.41593 0.00000 0.00000 9.29725 1.90719 0.00000 0.00000 8.39508 0.00000 0.00000 0.00000 3.02084 0.00000 0.00000 3.02084 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47077 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71644E+00 :EFG003: EFG = 3.96121 *10**21 V / m**2 V20 TOT/SRF= 3.43051 0.62758 V22 TOT/SRF= -0.70873 0.09524 V22M TOT/SRF= -0.30569 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68934 -0.30569 0.00000 -2.75245 0.00000 0.00000 -0.30569 -1.27187 0.00000 0.00000 -1.20876 0.00000 0.00000 0.00000 3.96121 0.00000 0.00000 3.96121 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38970 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72278E+00 :EFG004: EFG = 3.80629 *10**21 V / m**2 V20 TOT/SRF= 1.06637 0.16533 V22 TOT/SRF= 1.30025 0.27914 V22M TOT/SRF= -0.53068 0.06378 V21 TOT/SRF= -2.82392 -0.53478 V21M TOT/SRF= -0.81908 0.01564 0.68458 -0.53068 -2.82392 3.80629 0.00000 0.00000 -0.53068 -1.91592 -0.81908 0.00000 -2.84600 0.00000 -2.82392 -0.81908 1.23134 0.00000 0.00000 -0.96029 MAIN DIRECTIONS OF THE EFG -0.8944 0.6972 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6513 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49542 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.290794165 -1.158770032 -5.162340062 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.844663104 -53.771362190 21.322421482 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.745618419 26.965177362 42.882739528 37.026510654 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457169E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457169E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186781E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186781E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232516E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232516E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192028E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192028E-03 :DEN : DENSITY INTEGRAL = -30184.33466824 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92814 -0.92814 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29023 -0.29023 :VZERO:v0,v0c,v0x -1.82698 -0.92814 -0.89883 v5,v5c,v5x -1.82698 -0.92814 -0.89883 :VZERY:v0,v0c,v0x -1.22108 -0.29023 -0.93085 v5,v5c,v5x -1.22108 -0.29023 -0.93085 :VZERX:v0,v0c,v0x -1.87903 -0.96757 -0.91146 v5,v5c,v5x -1.87903 -0.96757 -0.91146 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0723 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 184 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 113 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 191 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226034 -4.0224079 -4.0222315 -4.0220498 -2.1126778 :EIG00006: -2.1117598 -2.1116617 -2.1104872 -2.1005950 -2.1003573 :EIG00011: -2.0995080 -2.0992674 -2.0966468 -2.0960917 -2.0950462 :EIG00016: -2.0947434 -1.6364780 -1.6318390 -1.6277594 -1.6244825 :EIG00021: -0.7223749 -0.6818538 -0.6775112 -0.6647006 -0.6567621 :EIG00026: -0.6532646 -0.6304634 -0.6301641 -0.6256711 -0.6224313 :EIG00031: -0.6103720 -0.6081384 -0.4457811 -0.4411173 -0.4371333 :EIG00036: -0.4338962 -0.4215427 -0.4151468 -0.4123996 -0.4095776 :EIG00041: -0.4073298 -0.3814552 -0.3613794 -0.3587534 0.2400118 :EIG00046: 0.2597984 0.2707094 0.2765320 0.3163455 0.3192950 :EIG00051: 0.3226141 0.3490051 0.3502961 0.3520981 0.3617210 :EIG00056: 0.3690068 0.3768465 0.3775798 0.3837021 0.3847159 :EIG00061: 0.3889751 0.3955159 0.4068698 0.4268151 0.4323849 :EIG00066: 0.4505844 0.4593807 0.4721695 0.4787882 0.4810086 :EIG00071: 0.4988409 0.5094392 0.5147526 0.5162699 0.5196161 :EIG00076: 0.5271150 0.5412156 0.5504919 0.5529813 0.5584218 :EIG00081: 0.7172319 0.7288350 0.7310615 0.7436959 0.8045736 :EIG00086: 0.8049250 0.8209779 0.8296318 0.8370168 0.8405417 :EIG00091: 0.8507190 0.8518694 0.9000765 0.9053101 0.9070783 :EIG00096: 0.9136438 0.9151296 0.9200805 0.9217258 0.9251546 :EIG00101: 0.9291277 0.9309812 0.9320471 0.9330265 0.9340687 :EIG00106: 0.9373239 0.9386664 0.9387660 0.9393235 0.9405455 :EIG00111: 0.9432287 0.9443746 0.9454087 0.9481170 0.9485720 :EIG00116: 0.9498878 0.9513346 0.9526600 0.9546575 0.9552951 :EIG00121: 0.9560554 0.9590168 0.9595912 0.9620764 0.9710232 :EIG00126: 0.9936997 1.0073633 1.0136799 1.0159391 1.0206695 :EIG00131: 1.0485712 1.0758124 1.0829594 1.0982672 1.0992569 :EIG00136: 1.1002875 1.1064018 1.1133623 1.1190392 1.1341894 :EIG00141: 1.1368227 1.1606137 1.1943439 1.1990831 1.2130713 :EIG00146: 1.2256341 1.2282999 1.2355420 1.2440210 1.3782839 :EIG00151: 1.4537889 1.4624358 1.5236863 1.5531239 1.5909925 :EIG00156: 1.6539060 1.6833064 1.6872319 1.6935660 1.7096361 :EIG00161: 1.7200944 1.7324864 1.7491793 1.7607227 1.7720932 :EIG00166: 1.7729621 1.7886676 1.8136078 1.8146831 1.8312482 :EIG00171: 1.8375551 1.8764553 1.8909303 1.9085879 1.9131932 :EIG00176: 1.9479683 1.9626693 1.9672988 1.9979429 2.0056349 :EIG00181: 2.0506576 2.0673880 2.0757163 2.1087053 2.1123401 :EIG00186: 2.1398943 2.1451662 2.1517635 2.1595541 2.2357272 :EIG00191: 2.2456127 2.2484521 2.2676065 2.2739696 2.2901809 :EIG00196: 2.3012764 2.3062736 2.3248230 2.3274790 2.4012913 :EIG00201: 2.4089388 2.4188201 2.4373251 2.4657712 2.4813778 :EIG00206: 2.4942150 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532319 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4105 0.0330 1.9981 1.9986 1.9984 0.5216 0.4248 0.5003 0.3744 0.5894 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0885 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3488 0.1517 0.3661 2.3600 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.12142 -1.23405 0.19054 -1.31196 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4553 0.2946 0.4585 0.3630 0.4338 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92222 9.28329 1.90309 3.01914 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6363 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: 0.0155 0.3936 3.8932 0.4084 0.0114 0.6078 0.0026 0.5937 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40615 -0.22548 -0.75508 3.16123 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636730 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9309 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7253 0.0049 -1.2849 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3886 3.8932 0.4116 0.0114 0.6101 0.0026 0.5976 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47943 -0.60903 -1.50121 1.02178 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.932629 :SUM : SUM OF EIGENVALUES = -84.997761526 :XSUM : SUM OF EIGENVALUES = -118.388575041 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.0996833183 Phidc= 30.5032508161 Eimp-TrlogGimp= -2.86166876299 Tr(Sigma*G)/2-Phidc= -19.4035674978 = 16.8332816371 sum_i Sigma_oo(i)*n(i)/2= 17.4413505143 *n/2= 17.5245669568 :EORB -5.70454412684 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076719789 Ry :2S 001: 2S -43.154574511 Ry :2PP001: 2P* -36.189259068 Ry :2P 001: 2P -35.667601190 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.748468852 0.462969453 -0.588102804 0.000000000 :1S 002: 1S -2844.592475298 Ry :2S 002: 2S -451.578093539 Ry :2PP002: 2P* -425.792199428 Ry :2P 002: 2P -395.426923790 Ry :3S 002: 3S -95.583480370 Ry :3PP002: 3P* -84.717495328 Ry :3P 002: 3P -78.799016931 Ry :3DD002: 3D* -59.777195803 Ry :3D 002: 3D -58.511041388 Ry :4S 002: 4S -18.288311514 Ry :4PP002: 4P* -14.291378499 Ry :4P 002: 4P -13.033470134 Ry :4DD002: 4D* -6.484716102 Ry :4D 002: 4D -6.266545227 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.368104181 31.210374721 -16.637767372 0.000000000 :1S 003: 1S -36.456881852 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.097077987 -15.794855044 -28.290408959 -25.281319865 :1S 004: 1S -36.455218821 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846922 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213330 0.000000 9866.114459 9983.327790 :RTO002: 2 491.747909 0.000000 537553.461202 538045.209111 :RTO003: 3 14.967601 0.000000 304.062595 319.030196 :RTO004: 4 14.962535 0.000000 304.064440 319.026975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2445099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229392 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419139 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92704 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3171047 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324723 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228858 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000815 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000888 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000906 :DIS : CHARGE DISTANCE ( 0.0001548 for atom 1 spin 1) 0.0001013 :BIG check (qbig,qrms,qtot) 0.516D-04 0.741D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50953 DISTAN 2.890E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 2.340E-04 % Step History 1 1.4303E-02 9.8596E-01 3.0664E-02 8.1726E-01 2 1.4588E-02 3.3527E-01 2.9831E-01 1.0000E+00 3 1.8462E-02 1.4873E+00 6.9759E-01 3.5676E-01 4 1.6212E-02 5.7488E-01 5.1107E-01 3.7978E-01 5 1.8651E-02 6.8372E-01 7.7804E-01 6.6192E-01 6 2.4012E-02 9.3804E-01 6.3955E-01 7.4346E-01 7 2.8010E-02 7.3661E-01 3.0844E-01 1.0000E+00 8 3.5155E-02 7.3661E-01 4.3440E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 139 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.862384E+00 0.000000E+00 3.452579E-01 5.343847E+00 7.024135E+00 0.000000E+00 2 8.846789E-01 0.000000E+00 3.464006E-01 2.078017E+00 3.049619E+00 0.000000E+00 3 3.339512E-01 0.000000E+00 -7.324508E-02 5.264318E-01 9.563305E-01 0.000000E+00 4 1.608786E-03 0.000000E+00 7.207871E-01 3.710683E-02 3.774993E-02 0.000000E+00 5 4.353480E-04 0.000000E+00 3.948869E-01 9.357439E-03 8.571490E-03 0.000000E+00 6 2.281603E-04 0.000000E+00 2.456202E-01 4.929238E-03 6.571395E-03 0.000000E+00 7 8.620574E-08 0.000000E+00 4.460617E-01 8.879716E-07 9.615267E-07 0.000000E+00 8 7.447103E-06 0.000000E+00 6.575251E-01 3.096948E-04 3.156547E-04 0.000000E+00 :INFO : / 0.185D+01 0.287D+01 :INFO : Ratio Explained 1.245E-06 Expected diagonalization 3.5002E+00 2.5000E-04 :INFO : Singular value 7.194E+00 Weight 1.000E+00 Projections 1.635E-04 -4.623E-04 :INFO : Singular value 3.049E+00 Weight 1.000E+00 Projections 1.184E-04 2.393E-04 :INFO : Singular value 9.518E-01 Weight 1.000E+00 Projections 6.575E-04 -3.067E-04 :INFO : Singular value 3.771E-02 Weight 1.000E+00 Projections 8.718E-04 1.394E-03 :INFO : Singular value 8.891E-03 Weight 9.992E-01 Projections -2.428E-03 -9.632E-04 :INFO : Singular value 6.229E-03 Weight 9.984E-01 Projections -2.353E-04 -3.363E-03 :INFO : Singular value 3.153E-04 Weight 6.140E-01 Projections 4.006E-03 -4.042E-03 :INFO : Singular value 9.615E-07 Weight 1.479E-05 Projections -2.766E-03 -1.534E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 21.55 1.850E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 20.03 3.953E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.347D-01 0.200D+00 0.435D+00 0.347D-01 :DIRM : MEMORY 8/8 RESCALE 6.44 RED 1.229 PRED 0.434 NEXT 0.345 COND 8.99E-01 :INFOA : Angle MSEC to MSR1 Full 10.97 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.302E-04 |PRATT|= 8.399E-04 ANGLE= 8.1 DEGREES :DIRQ : |MSR1|= 2.214E-04 |PRATT|= 8.564E-04 ANGLE= 21.2 DEGREES :DIR : |MSR1|= 3.194E-04 |PRATT|= 1.200E-03 ANGLE= 16.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.035 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3171740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324537 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229029 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419669 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366915 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77229056 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.792 -0.696 -5.750 0.000 partial forces :FOR003: 3.ATOM 23.042 -22.561 4.685 0.000 partial forces :FOR004: 4.ATOM 21.810 11.170 14.592 11.745 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.750 0.000 -0.696 partial forces :FCA003: 3.ATOM 4.685 0.000 -22.561 partial forces :FCA004: 4.ATOM 11.170 14.592 11.745 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.750442866 0.000000000 -0.695800579 partial forces :FGL003: 3.ATOM 4.684654110 0.000000000 -22.560987469 partial forces :FGL004: 4.ATOM 11.170322318 14.592330569 11.745190789 partial forces ------- LaVO3.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24380E+00 :EFG001: EFG = 2.00596 *10**21 V / m**2 V20 TOT/SRF= -1.14346 -0.02564 V22 TOT/SRF= 0.46417 0.00620 V22M TOT/SRF= -1.26271 -0.04726 V21 TOT/SRF= -0.43121 -0.00654 V21M TOT/SRF= -0.55125 -0.00489 1.12435 -1.26271 -0.43121 2.00596 0.00000 0.00000 -1.26271 0.19600 -0.55125 0.00000 -0.23532 0.00000 -0.43121 -0.55125 -1.32035 0.00000 0.00000 -1.77064 MAIN DIRECTIONS OF THE EFG 1.0000 0.6816 0.3767 -0.6932 1.0000 0.5222 -0.0148 -0.7790 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76538 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28841E+00 :EFG002: EFG = -11.41591 *10**21 V / m**2 V20 TOT/SRF= 2.61616 0.00735 V22 TOT/SRF= -3.41762 -0.01249 V22M TOT/SRF= 9.29721 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92806 9.29721 0.00000 -11.41591 0.00000 0.00000 9.29721 1.90718 0.00000 0.00000 8.39502 0.00000 0.00000 0.00000 3.02089 0.00000 0.00000 3.02089 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47076 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71644E+00 :EFG003: EFG = 3.96121 *10**21 V / m**2 V20 TOT/SRF= 3.43051 0.62758 V22 TOT/SRF= -0.70898 0.09524 V22M TOT/SRF= -0.30586 -0.07249 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68959 -0.30586 0.00000 -2.75275 0.00000 0.00000 -0.30586 -1.27162 0.00000 0.00000 -1.20846 0.00000 0.00000 0.00000 3.96121 0.00000 0.00000 3.96121 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2065 0.0000 0.2065 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38985 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72278E+00 :EFG004: EFG = 3.80637 *10**21 V / m**2 V20 TOT/SRF= 1.06638 0.16533 V22 TOT/SRF= 1.30025 0.27914 V22M TOT/SRF= -0.53081 0.06378 V21 TOT/SRF= -2.82401 -0.53479 V21M TOT/SRF= -0.81920 0.01564 0.68457 -0.53081 -2.82401 3.80637 0.00000 0.00000 -0.53081 -1.91592 -0.81920 0.00000 -2.84622 0.00000 -2.82401 -0.81920 1.23134 0.00000 0.00000 -0.96016 MAIN DIRECTIONS OF THE EFG -0.8944 0.6973 -0.7955 -0.0602 1.0000 1.0000 1.0000 0.6838 -0.6513 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49550 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.336177594 -1.094166833 -5.222795254 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.828641461 -53.755378883 21.319263928 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.736050975 26.963270474 42.876679892 37.018704175 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457197E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457197E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186831E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6186831E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232647E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232647E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192180E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192180E-03 :DEN : DENSITY INTEGRAL = -30184.33737592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92815 -0.92815 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29023 -0.29023 :VZERO:v0,v0c,v0x -1.82698 -0.92815 -0.89883 v5,v5c,v5x -1.82698 -0.92815 -0.89883 :VZERY:v0,v0c,v0x -1.22108 -0.29023 -0.93085 v5,v5c,v5x -1.22108 -0.29023 -0.93085 :VZERX:v0,v0c,v0x -1.87903 -0.96757 -0.91146 v5,v5c,v5x -1.87903 -0.96757 -0.91146 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0723 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1636 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 189 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5869 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 204 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0226121 -4.0224166 -4.0222402 -4.0220586 -2.1126908 :EIG00006: -2.1117728 -2.1116746 -2.1105003 -2.1006022 -2.1003645 :EIG00011: -2.0995149 -2.0992746 -2.0966511 -2.0960962 -2.0950505 :EIG00016: -2.0947477 -1.6364660 -1.6318270 -1.6277473 -1.6244704 :EIG00021: -0.7223687 -0.6818526 -0.6775103 -0.6646980 -0.6567645 :EIG00026: -0.6532654 -0.6304583 -0.6301598 -0.6256739 -0.6224270 :EIG00031: -0.6103753 -0.6081331 -0.4457711 -0.4411077 -0.4371236 :EIG00036: -0.4338864 -0.4215318 -0.4151379 -0.4123895 -0.4095688 :EIG00041: -0.4073214 -0.3814459 -0.3613704 -0.3587440 0.2400119 :EIG00046: 0.2598012 0.2707138 0.2765265 0.3163411 0.3192971 :EIG00051: 0.3226161 0.3490091 0.3502987 0.3521029 0.3617249 :EIG00056: 0.3690077 0.3768458 0.3775793 0.3837030 0.3847174 :EIG00061: 0.3889787 0.3955174 0.4068727 0.4268098 0.4323789 :EIG00066: 0.4505832 0.4593803 0.4721699 0.4787848 0.4810107 :EIG00071: 0.4988402 0.5094402 0.5147522 0.5162748 0.5196213 :EIG00076: 0.5271208 0.5412191 0.5504942 0.5529822 0.5584237 :EIG00081: 0.7172257 0.7288310 0.7310571 0.7436915 0.8045689 :EIG00086: 0.8049200 0.8209701 0.8296285 0.8370121 0.8405372 :EIG00091: 0.8507131 0.8518656 0.9000746 0.9053059 0.9070763 :EIG00096: 0.9136514 0.9151367 0.9200935 0.9217380 0.9251669 :EIG00101: 0.9291376 0.9309903 0.9320536 0.9330395 0.9340824 :EIG00106: 0.9373372 0.9386783 0.9387785 0.9393365 0.9405588 :EIG00111: 0.9432381 0.9443877 0.9454218 0.9481303 0.9485849 :EIG00116: 0.9499012 0.9513474 0.9526737 0.9546708 0.9553083 :EIG00121: 0.9560689 0.9590290 0.9596047 0.9620900 0.9710346 :EIG00126: 0.9937083 1.0073583 1.0136859 1.0159474 1.0206760 :EIG00131: 1.0485781 1.0758123 1.0829631 1.0982698 1.0992598 :EIG00136: 1.1002904 1.1064068 1.1133666 1.1190451 1.1341886 :EIG00141: 1.1368267 1.1606185 1.1943517 1.1990911 1.2130791 :EIG00146: 1.2256421 1.2283075 1.2355497 1.2440290 1.3782880 :EIG00151: 1.4537928 1.4624401 1.5236911 1.5531277 1.5909966 :EIG00156: 1.6539059 1.6833092 1.6872376 1.6935698 1.7096374 :EIG00161: 1.7200959 1.7324907 1.7491837 1.7607250 1.7720947 :EIG00166: 1.7729646 1.7886693 1.8136115 1.8146862 1.8312504 :EIG00171: 1.8375586 1.8764573 1.8909328 1.9085906 1.9131950 :EIG00176: 1.9479719 1.9626715 1.9673012 1.9979465 2.0056376 :EIG00181: 2.0506608 2.0673898 2.0757194 2.1087070 2.1123418 :EIG00186: 2.1398997 2.1451679 2.1517655 2.1595571 2.2357314 :EIG00191: 2.2456167 2.2484555 2.2676089 2.2739730 2.2901852 :EIG00196: 2.3012797 2.3062767 2.3248261 2.3274833 2.4012936 :EIG00201: 2.4089416 2.4188226 2.4373276 2.4657759 2.4813803 :EIG00206: 2.4942187 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531655 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9950 2.4098 0.0330 1.9981 1.9986 1.9984 0.5213 0.4246 0.5007 0.3744 0.5888 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9853 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3474 0.1517 0.3665 2.3593 0.6604 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.10893 -1.21621 0.18765 -1.29658 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3787 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5961 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: 0.0473 0.4554 0.2946 0.4585 0.3629 0.4339 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92230 9.28354 1.90343 3.01887 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6363 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: 0.0155 0.3935 3.8932 0.4085 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40517 -0.22458 -0.75694 3.16211 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636703 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9309 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2849 0.0013 -1.6818 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8932 0.4115 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47960 -0.60814 -1.50162 1.02203 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.929407 :SUM : SUM OF EIGENVALUES = -85.000189448 :XSUM : SUM OF EIGENVALUES = -118.384721474 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1003051686 Phidc= 30.5162415087 Eimp-TrlogGimp= -2.88523378289 Tr(Sigma*G)/2-Phidc= -19.4159363401 = 16.8337797635 sum_i Sigma_oo(i)*n(i)/2= 17.4423480821 *n/2= 17.5325491047 :EORB -5.70818049976 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076719427 Ry :2S 001: 2S -43.154581158 Ry :2PP001: 2P* -36.189264983 Ry :2P 001: 2P -35.667607161 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.663858323 0.407124384 -0.524364005 0.000000000 :1S 002: 1S -2844.592460521 Ry :2S 002: 2S -451.578079888 Ry :2PP002: 2P* -425.792185692 Ry :2P 002: 2P -395.426910096 Ry :3S 002: 3S -95.583466526 Ry :3PP002: 3P* -84.717481495 Ry :3P 002: 3P -78.799003072 Ry :3DD002: 3D* -59.777182048 Ry :3D 002: 3D -58.511027626 Ry :4S 002: 4S -18.288296251 Ry :4PP002: 4P* -14.291363185 Ry :4P 002: 4P -13.033454737 Ry :4DD002: 4D* -6.484700708 Ry :4D 002: 4D -6.266529823 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.369735651 31.211859786 -16.638449708 0.000000000 :1S 003: 1S -36.456899040 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.099735943 -15.796564802 -28.292938808 -25.281741409 :1S 004: 1S -36.455204621 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846921 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213420 0.000000 9866.114353 9983.327773 :RTO002: 2 491.759213 0.000000 537553.461266 538045.220480 :RTO003: 3 14.967639 0.000000 304.062605 319.030244 :RTO004: 4 14.962282 0.000000 304.064434 319.026716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2439330 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5316553 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419568 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6367027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92373 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3171740 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5324537 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229029 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419669 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366915 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000734 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000404 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000636 :DIS : CHARGE DISTANCE ( 0.0007431 for atom 1 spin 1) 0.0001968 :BIG check (qbig,qrms,qtot) 0.248D-03 0.238D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50956 DISTAN 1.374E-02 % :CHARG: CLM CHARGE /ATOM 91.50196 DISTAN 8.232E-04 % Step History 1 1.4588E-02 3.3527E-01 2.9831E-01 1.0000E+00 2 1.8462E-02 1.4873E+00 6.9759E-01 3.5676E-01 3 1.6212E-02 5.7488E-01 5.1107E-01 3.7978E-01 4 1.8651E-02 6.8372E-01 7.7804E-01 6.6192E-01 5 2.4012E-02 9.3804E-01 6.3955E-01 7.4346E-01 6 2.8010E-02 7.3661E-01 3.0844E-01 1.0000E+00 7 3.5155E-02 1.2285E+00 4.3440E-01 1.0000E+00 8 3.4711E-02 1.2285E+00 3.4475E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 140 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.320644E-01 2.956964E-01 2.735838E-01 7.260069E+00 7.641668E+00 0.000000E+00 2 3.320644E-01 -2.956964E-01 5.449040E-02 6.681305E-01 9.562018E-01 0.000000E+00 3 1.865930E-02 0.000000E+00 2.610738E-01 5.767229E-02 6.836381E-02 0.000000E+00 4 4.375531E-03 0.000000E+00 7.243307E-02 1.237611E-02 1.876954E-02 0.000000E+00 5 9.587634E-05 0.000000E+00 8.883109E-04 1.015937E-03 1.499776E-03 0.000000E+00 6 1.685929E-05 0.000000E+00 3.643198E-02 6.899900E-04 7.273490E-04 0.000000E+00 7 8.732972E-07 0.000000E+00 -8.530519E-03 3.471279E-05 3.507392E-05 0.000000E+00 8 3.577331E-07 0.000000E+00 -3.093273E-03 1.122006E-05 1.183362E-05 0.000000E+00 :INFO : / 0.439D+01 0.219D+02 :INFO : Ratio Explained 1.186E-06 Expected diagonalization 2.2045E+00 2.5000E-04 :INFO : Singular value 7.690E+00 Weight 1.000E+00 Projections 1.025E-02 -1.886E-03 :INFO : Singular value 9.891E-01 Weight 1.000E+00 Projections -5.713E-03 8.041E-04 :INFO : Singular value 6.933E-02 Weight 1.000E+00 Projections 4.517E-03 -1.929E-03 :INFO : Singular value 1.786E-02 Weight 9.998E-01 Projections 2.082E-05 1.809E-03 :INFO : Singular value 1.573E-03 Weight 9.754E-01 Projections 2.762E-04 -7.642E-03 :INFO : Singular value 6.916E-04 Weight 8.844E-01 Projections -5.372E-04 -9.556E-03 :INFO : Singular value 3.504E-05 Weight 1.926E-02 Projections -1.425E-03 -3.508E-05 :INFO : Singular value 1.182E-05 Weight 2.231E-03 Projections -5.990E-04 5.712E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 63.53 3.788E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 62.13 4.286E+00 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.259D-01 0.200D+00 0.509D+01 0.259D-01 :DIRM : MEMORY 8/8 RESCALE 6.84 RED 4.206 PRED 0.345 NEXT 0.029 COND 9.60E-01 :INFOA : Angle MSEC to MSR1 Full 3.30 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.882E-03 |PRATT|= 4.239E-03 ANGLE= 7.3 DEGREES :DIRQ : |MSR1|= 1.447E-03 |PRATT|= 3.013E-03 ANGLE= 24.3 DEGREES :DIR : |MSR1|= 2.374E-03 |PRATT|= 5.200E-03 ANGLE= 15.6 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.026 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3181837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322940 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228826 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419384 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77850906 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.788 -0.687 -5.747 0.000 partial forces :FOR003: 3.ATOM 23.024 -22.544 4.681 0.000 partial forces :FOR004: 4.ATOM 21.798 11.167 14.584 11.737 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.747 0.000 -0.687 partial forces :FCA003: 3.ATOM 4.681 0.000 -22.544 partial forces :FCA004: 4.ATOM 11.167 14.584 11.737 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.747159259 0.000000000 -0.687042449 partial forces :FGL003: 3.ATOM 4.680814220 0.000000000 -22.543519097 partial forces :FGL004: 4.ATOM 11.166705672 14.583741084 11.736962766 partial forces ------- LaVO3.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 1.99715 *10**21 V / m**2 V20 TOT/SRF= -1.13881 -0.02555 V22 TOT/SRF= 0.46292 0.00618 V22M TOT/SRF= -1.25665 -0.04715 V21 TOT/SRF= -0.42951 -0.00652 V21M TOT/SRF= -0.54961 -0.00486 1.12041 -1.25665 -0.42951 1.99715 0.00000 0.00000 -1.25665 0.19458 -0.54961 0.00000 -0.23345 0.00000 -0.42951 -0.54961 -1.31498 0.00000 0.00000 -1.76371 MAIN DIRECTIONS OF THE EFG 1.0000 0.6812 0.3765 -0.6926 1.0000 0.5222 -0.0147 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76622 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28846E+00 :EFG002: EFG = -11.41611 *10**21 V / m**2 V20 TOT/SRF= 2.61651 0.00735 V22 TOT/SRF= -3.41759 -0.01249 V22M TOT/SRF= 9.29722 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92823 9.29722 0.00000 -11.41611 0.00000 0.00000 9.29722 1.90695 0.00000 0.00000 8.39483 0.00000 0.00000 0.00000 3.02128 0.00000 0.00000 3.02128 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47070 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71646E+00 :EFG003: EFG = 3.96351 *10**21 V / m**2 V20 TOT/SRF= 3.43250 0.62765 V22 TOT/SRF= -0.70786 0.09526 V22M TOT/SRF= -0.30516 -0.07248 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68962 -0.30516 0.00000 -2.75260 0.00000 0.00000 -0.30516 -1.27389 0.00000 0.00000 -1.21092 0.00000 0.00000 0.00000 3.96351 0.00000 0.00000 3.96351 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38897 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80866 *10**21 V / m**2 V20 TOT/SRF= 1.06685 0.16533 V22 TOT/SRF= 1.30132 0.27919 V22M TOT/SRF= -0.53011 0.06379 V21 TOT/SRF= -2.82567 -0.53486 V21M TOT/SRF= -0.81840 0.01567 0.68537 -0.53011 -2.82567 3.80866 0.00000 0.00000 -0.53011 -1.91726 -0.81840 0.00000 -2.84632 0.00000 -2.82567 -0.81840 1.23189 0.00000 0.00000 -0.96234 MAIN DIRECTIONS OF THE EFG -0.8945 0.6971 -0.7956 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49466 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.280447021 -1.015042949 -5.181969563 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.814919919 -53.745090731 21.307984125 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.727378698 26.960538054 42.871016509 37.012556919 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457110E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457110E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187284E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187284E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232727E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232727E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191980E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191980E-03 :DEN : DENSITY INTEGRAL = -30184.33356967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92817 -0.92817 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82702 -0.92817 -0.89885 v5,v5c,v5x -1.82702 -0.92817 -0.89885 :VZERY:v0,v0c,v0x -1.22114 -0.29028 -0.93087 v5,v5c,v5x -1.22114 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87909 -0.96762 -0.91147 v5,v5c,v5x -1.87909 -0.96762 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 178 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 193 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 201 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227158 -4.0225203 -4.0223440 -4.0221623 -2.1127512 :EIG00006: -2.1118334 -2.1117357 -2.1105609 -2.1007076 -2.1004698 :EIG00011: -2.0996222 -2.0993800 -2.0967758 -2.0962198 -2.0951760 :EIG00016: -2.0948735 -1.6364308 -1.6317918 -1.6277120 -1.6244351 :EIG00021: -0.7223487 -0.6818350 -0.6774921 -0.6646775 -0.6567456 :EIG00026: -0.6532465 -0.6304410 -0.6301428 -0.6256576 -0.6224108 :EIG00031: -0.6103604 -0.6081173 -0.4457382 -0.4410729 -0.4370885 :EIG00036: -0.4338508 -0.4214964 -0.4151050 -0.4123560 -0.4095358 :EIG00041: -0.4072890 -0.3814142 -0.3613402 -0.3587136 0.2400164 :EIG00046: 0.2598036 0.2707260 0.2765257 0.3163285 0.3192824 :EIG00051: 0.3226015 0.3490201 0.3503141 0.3521194 0.3617352 :EIG00056: 0.3690177 0.3768578 0.3775897 0.3837116 0.3847304 :EIG00061: 0.3889927 0.3955325 0.4068908 0.4268207 0.4323851 :EIG00066: 0.4505996 0.4594005 0.4721913 0.4788040 0.4810313 :EIG00071: 0.4988613 0.5094611 0.5147709 0.5162892 0.5196347 :EIG00076: 0.5271389 0.5412379 0.5505111 0.5529988 0.5584379 :EIG00081: 0.7171856 0.7287635 0.7309954 0.7436203 0.8045063 :EIG00086: 0.8048662 0.8209271 0.8295575 0.8369384 0.8404640 :EIG00091: 0.8506751 0.8518076 0.9000280 0.9052296 0.9070236 :EIG00096: 0.9136688 0.9151395 0.9201228 0.9217604 0.9251955 :EIG00101: 0.9291501 0.9309995 0.9320516 0.9330658 0.9341101 :EIG00106: 0.9373639 0.9387016 0.9388014 0.9393613 0.9405871 :EIG00111: 0.9432472 0.9444106 0.9454467 0.9481564 0.9486096 :EIG00116: 0.9499296 0.9513733 0.9527018 0.9546980 0.9553354 :EIG00121: 0.9560958 0.9590540 0.9596331 0.9621177 0.9710640 :EIG00126: 0.9937347 1.0073073 1.0137133 1.0159762 1.0207004 :EIG00131: 1.0486120 1.0757944 1.0829797 1.0982595 1.0992535 :EIG00136: 1.1002847 1.1064184 1.1133766 1.1190674 1.1341677 :EIG00141: 1.1368245 1.1606306 1.1943861 1.1991267 1.2131093 :EIG00146: 1.2256741 1.2283373 1.2355790 1.2440638 1.3783103 :EIG00151: 1.4538171 1.4624660 1.5237152 1.5531512 1.5910212 :EIG00156: 1.6539043 1.6833237 1.6872621 1.6935959 1.7096482 :EIG00161: 1.7201069 1.7325162 1.7492067 1.7607319 1.7721001 :EIG00166: 1.7729788 1.7886778 1.8136324 1.8147077 1.8312650 :EIG00171: 1.8375711 1.8764753 1.8909494 1.9086041 1.9132064 :EIG00176: 1.9479932 1.9626846 1.9673172 1.9979677 2.0056578 :EIG00181: 2.0506697 2.0674014 2.0757409 2.1087153 2.1123421 :EIG00186: 2.1399257 2.1451733 2.1517759 2.1595698 2.2357537 :EIG00191: 2.2456419 2.2484737 2.2676252 2.2739955 2.2902055 :EIG00196: 2.3012999 2.3062961 2.3248479 2.3275069 2.4013109 :EIG00201: 2.4089576 2.4188404 2.4373408 2.4658016 2.4813973 :EIG00206: 2.4942359 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4103 0.0330 1.9981 1.9986 1.9984 0.5215 0.4247 0.5007 0.3745 0.5889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3477 0.1517 0.3665 2.3598 0.6604 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11112 -1.21937 0.18816 -1.29928 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9493 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4338 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92194 9.28361 1.90328 3.01865 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4086 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40614 -0.22451 -0.75815 3.16429 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636674 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4115 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48030 -0.60810 -1.50276 1.02246 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930649 :SUM : SUM OF EIGENVALUES = -85.000510872 :XSUM : SUM OF EIGENVALUES = -118.385752985 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1003051686 Phidc= 30.5162415087 Eimp-TrlogGimp= -2.88523378289 Tr(Sigma*G)/2-Phidc= -19.4159363401 = 16.8337797635 sum_i Sigma_oo(i)*n(i)/2= 17.4423480821 *n/2= 17.5325491047 :EORB -5.70818049976 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076847117 Ry :2S 001: 2S -43.154720025 Ry :2PP001: 2P* -36.189403140 Ry :2P 001: 2P -35.667745357 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.640057602 0.333752581 -0.546152862 0.000000000 :1S 002: 1S -2844.592452002 Ry :2S 002: 2S -451.578072838 Ry :2PP002: 2P* -425.792178691 Ry :2P 002: 2P -395.426903111 Ry :3S 002: 3S -95.583456999 Ry :3PP002: 3P* -84.717472114 Ry :3P 002: 3P -78.798993473 Ry :3DD002: 3D* -59.777173014 Ry :3D 002: 3D -58.511018524 Ry :4S 002: 4S -18.288276346 Ry :4PP002: 4P* -14.291342635 Ry :4P 002: 4P -13.033433339 Ry :4DD002: 4D* -6.484677734 Ry :4D 002: 4D -6.266506583 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.384174074 31.234979806 -16.625757469 0.000000000 :1S 003: 1S -36.456894918 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.122085642 -15.809747480 -28.311794464 -25.288734772 :1S 004: 1S -36.455188517 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846923 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214167 0.000000 9866.114255 9983.328423 :RTO002: 2 491.750329 0.000000 537553.462877 538045.213206 :RTO003: 3 14.967795 0.000000 304.062628 319.030423 :RTO004: 4 14.962344 0.000000 304.064452 319.026796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2437735 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321327 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7229095 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419465 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92512 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3181837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322940 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228826 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419384 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001389 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000260 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000038 :DIS : CHARGE DISTANCE ( 0.0001389 for atom 1 spin 1) 0.0000367 :BIG check (qbig,qrms,qtot) 0.463D-04 0.449D-04 0.367D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50982 DISTAN 2.366E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 2.798E-04 % Step History 1 1.8462E-02 1.4873E+00 6.9759E-01 3.5676E-01 2 1.6212E-02 5.7488E-01 5.1107E-01 3.7978E-01 3 1.8651E-02 6.8372E-01 7.7804E-01 6.6192E-01 4 2.4012E-02 9.3804E-01 6.3955E-01 7.4346E-01 5 2.8010E-02 7.3661E-01 3.0844E-01 1.0000E+00 6 3.5155E-02 1.2285E+00 4.3440E-01 1.0000E+00 7 3.4711E-02 4.2061E+00 3.4475E-01 1.0000E+00 8 2.5938E-02 4.2061E+00 2.9458E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 141 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -2.594499E+00 0.000000E+00 -4.532691E-01 5.102351E+00 2.538234E+00 1.289662E+00 2 5.128308E-01 0.000000E+00 5.291318E-01 2.448407E+00 2.538234E+00 -1.289662E+00 3 -7.550613E-02 0.000000E+00 -1.527220E-01 3.317882E-01 4.489881E-01 0.000000E+00 4 4.137801E-02 0.000000E+00 -5.721914E-01 9.044190E-02 3.234186E-01 0.000000E+00 5 1.204746E-03 0.000000E+00 -8.278252E-01 2.250838E-02 3.243077E-02 0.000000E+00 6 8.793797E-05 0.000000E+00 -7.238437E-01 4.270941E-03 3.956470E-03 0.000000E+00 7 2.999307E-06 0.000000E+00 -4.504988E-01 1.472511E-04 1.498587E-04 0.000000E+00 8 3.423127E-06 0.000000E+00 5.367214E-01 8.462343E-05 9.154672E-05 0.000000E+00 :INFO : / 0.897D+00 0.197D+01 :INFO : Ratio Explained 9.562E-07 Expected diagonalization 6.5263E+00 3.6102E-04 :INFO : Singular value 4.627E+00 Weight 1.000E+00 Projections -4.220E-04 -2.779E-04 :INFO : Singular value 3.304E+00 Weight 1.000E+00 Projections 3.588E-04 -5.473E-04 :INFO : Singular value 5.489E-01 Weight 1.000E+00 Projections -1.018E-03 -7.555E-04 :INFO : Singular value 1.526E-01 Weight 1.000E+00 Projections 1.001E-03 3.800E-04 :INFO : Singular value 3.018E-02 Weight 9.999E-01 Projections -4.939E-04 6.632E-04 :INFO : Singular value 3.910E-03 Weight 9.915E-01 Projections -1.741E-04 -2.111E-03 :INFO : Singular value 1.500E-04 Weight 1.472E-01 Projections 7.879E-04 -1.454E-04 :INFO : Singular value 9.142E-05 Weight 6.026E-02 Projections -1.805E-03 -6.980E-04 :INFOA : Angle/Mag Pratt to MSEC Cauchy 42.48 2.826E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 65.54 1.496E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.86 :INFO : Bounds 0.267D-01 0.200D+00 0.115D+01 0.267D-01 :DIRM : MEMORY 8/8 RESCALE 7.83 RED 0.231 PRED 0.029 NEXT 0.130 COND 5.61E-01 :INFOA : Angle MSEC to MSR1 Full 122.92 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.231E-04 |PRATT|= 8.359E-04 ANGLE= 20.8 DEGREES :DIRQ : |MSR1|= 1.498E-04 |PRATT|= 1.024E-03 ANGLE= 17.1 DEGREES :DIR : |MSR1|= 2.687E-04 |PRATT|= 1.322E-03 ANGLE= 25.4 DEGREES :MIX : MSR1 REGULARIZATION: 3.61E-04 GREED: 0.027 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3183241 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322760 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228748 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419356 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77763093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.768 -0.681 -5.728 0.000 partial forces :FOR003: 3.ATOM 22.992 -22.510 4.682 0.000 partial forces :FOR004: 4.ATOM 21.766 11.151 14.559 11.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.728 0.000 -0.681 partial forces :FCA003: 3.ATOM 4.682 0.000 -22.510 partial forces :FCA004: 4.ATOM 11.151 14.559 11.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.728122425 0.000000000 -0.681290368 partial forces :FGL003: 3.ATOM 4.682226656 0.000000000 -22.510110925 partial forces :FGL004: 4.ATOM 11.150790574 14.559222045 11.723822147 partial forces ------- LaVO3.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 1.99623 *10**21 V / m**2 V20 TOT/SRF= -1.13833 -0.02555 V22 TOT/SRF= 0.46276 0.00617 V22M TOT/SRF= -1.25602 -0.04714 V21 TOT/SRF= -0.42933 -0.00651 V21M TOT/SRF= -0.54944 -0.00486 1.11997 -1.25602 -0.42933 1.99623 0.00000 0.00000 -1.25602 0.19446 -0.54944 0.00000 -0.23324 0.00000 -0.42933 -0.54944 -1.31443 0.00000 0.00000 -1.76300 MAIN DIRECTIONS OF THE EFG 1.0000 0.6811 0.3764 -0.6926 1.0000 0.5222 -0.0147 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76632 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28846E+00 :EFG002: EFG = -11.41611 *10**21 V / m**2 V20 TOT/SRF= 2.61651 0.00735 V22 TOT/SRF= -3.41758 -0.01249 V22M TOT/SRF= 9.29722 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92822 9.29722 0.00000 -11.41611 0.00000 0.00000 9.29722 1.90693 0.00000 0.00000 8.39482 0.00000 0.00000 0.00000 3.02129 0.00000 0.00000 3.02129 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47070 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96374 *10**21 V / m**2 V20 TOT/SRF= 3.43270 0.62766 V22 TOT/SRF= -0.70774 0.09526 V22M TOT/SRF= -0.30508 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68961 -0.30508 0.00000 -2.75257 0.00000 0.00000 -0.30508 -1.27413 0.00000 0.00000 -1.21117 0.00000 0.00000 0.00000 3.96374 0.00000 0.00000 3.96374 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38887 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80888 *10**21 V / m**2 V20 TOT/SRF= 1.06689 0.16533 V22 TOT/SRF= 1.30142 0.27920 V22M TOT/SRF= -0.53004 0.06379 V21 TOT/SRF= -2.82583 -0.53486 V21M TOT/SRF= -0.81832 0.01567 0.68545 -0.53004 -2.82583 3.80888 0.00000 0.00000 -0.53004 -1.91739 -0.81832 0.00000 -2.84633 0.00000 -2.82583 -0.81832 1.23194 0.00000 0.00000 -0.96256 MAIN DIRECTIONS OF THE EFG -0.8945 0.6971 -0.7956 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49457 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.289180207 -1.012671355 -5.191331620 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.818109946 -53.747794352 21.309820270 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.730238808 26.961122552 42.873107874 37.014555959 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457099E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187322E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187322E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232741E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232741E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191961E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191961E-03 :DEN : DENSITY INTEGRAL = -30184.33252840 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82703 -0.92818 -0.89885 v5,v5c,v5x -1.82703 -0.92818 -0.89885 :VZERY:v0,v0c,v0x -1.22115 -0.29028 -0.93087 v5,v5c,v5x -1.22115 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87910 -0.96763 -0.91147 v5,v5c,v5x -1.87910 -0.96763 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 179 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 110 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 187 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 208 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227273 -4.0225318 -4.0223555 -4.0221739 -2.1127583 :EIG00006: -2.1118405 -2.1117429 -2.1105680 -2.1007192 -2.1004814 :EIG00011: -2.0996340 -2.0993916 -2.0967894 -2.0962332 -2.0951896 :EIG00016: -2.0948871 -1.6364291 -1.6317901 -1.6277103 -1.6244334 :EIG00021: -0.7223473 -0.6818334 -0.6774904 -0.6646759 -0.6567437 :EIG00026: -0.6532447 -0.6304398 -0.6301416 -0.6256559 -0.6224096 :EIG00031: -0.6103588 -0.6081162 -0.4457361 -0.4410708 -0.4370863 :EIG00036: -0.4338486 -0.4214942 -0.4151030 -0.4123539 -0.4095337 :EIG00041: -0.4072869 -0.3814123 -0.3613384 -0.3587118 0.2400168 :EIG00046: 0.2598034 0.2707269 0.2765258 0.3163271 0.3192804 :EIG00051: 0.3225995 0.3490209 0.3503155 0.3521206 0.3617358 :EIG00056: 0.3690185 0.3768588 0.3775907 0.3837123 0.3847314 :EIG00061: 0.3889937 0.3955338 0.4068923 0.4268220 0.4323860 :EIG00066: 0.4506013 0.4594024 0.4721934 0.4788061 0.4810331 :EIG00071: 0.4988634 0.5094630 0.5147727 0.5162901 0.5196355 :EIG00076: 0.5271401 0.5412394 0.5505125 0.5530002 0.5584391 :EIG00081: 0.7171809 0.7287561 0.7309886 0.7436126 0.8044994 :EIG00086: 0.8048600 0.8209221 0.8295496 0.8369303 0.8404559 :EIG00091: 0.8506704 0.8518009 0.9000223 0.9052211 0.9070173 :EIG00096: 0.9136693 0.9151383 0.9201236 0.9217605 0.9251963 :EIG00101: 0.9291495 0.9309986 0.9320498 0.9330663 0.9341106 :EIG00106: 0.9373644 0.9387019 0.9388015 0.9393615 0.9405877 :EIG00111: 0.9432462 0.9444107 0.9454470 0.9481568 0.9486099 :EIG00116: 0.9499302 0.9513737 0.9527023 0.9546985 0.9553359 :EIG00121: 0.9560962 0.9590544 0.9596338 0.9621182 0.9710653 :EIG00126: 0.9937361 1.0073014 1.0137153 1.0159781 1.0207021 :EIG00131: 1.0486147 1.0757918 1.0829808 1.0982576 1.0992520 :EIG00136: 1.1002833 1.1064188 1.1133769 1.1190690 1.1341649 :EIG00141: 1.1368234 1.1606311 1.1943888 1.1991294 1.2131115 :EIG00146: 1.2256764 1.2283393 1.2355810 1.2440664 1.3783121 :EIG00151: 1.4538191 1.4624684 1.5237173 1.5531532 1.5910233 :EIG00156: 1.6539041 1.6833250 1.6872641 1.6935981 1.7096492 :EIG00161: 1.7201077 1.7325184 1.7492087 1.7607325 1.7721003 :EIG00166: 1.7729799 1.7886785 1.8136342 1.8147095 1.8312661 :EIG00171: 1.8375720 1.8764769 1.8909507 1.9086051 1.9132072 :EIG00176: 1.9479950 1.9626858 1.9673187 1.9979698 2.0056598 :EIG00181: 2.0506703 2.0674024 2.0757429 2.1087159 2.1123419 :EIG00186: 2.1399279 2.1451736 2.1517767 2.1595708 2.2357556 :EIG00191: 2.2456440 2.2484754 2.2676267 2.2739974 2.2902072 :EIG00196: 2.3013017 2.3062978 2.3248500 2.3275091 2.4013125 :EIG00201: 2.4089590 2.4188420 2.4373420 2.4658039 2.4813990 :EIG00206: 2.4942374 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.532185 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4103 0.0330 1.9981 1.9986 1.9984 0.5215 0.4247 0.5008 0.3745 0.5889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3477 0.1517 0.3665 2.3598 0.6604 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11136 -1.21968 0.18819 -1.29955 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2946 0.4584 0.3629 0.4338 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92193 9.28362 1.90324 3.01868 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8932 0.4086 0.0114 0.6078 0.0026 0.5938 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40624 -0.22451 -0.75827 3.16451 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3064 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3882 3.8931 0.4115 0.0114 0.6101 0.0026 0.5975 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48037 -0.60809 -1.50288 1.02250 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.930788 :SUM : SUM OF EIGENVALUES = -85.000638702 :XSUM : SUM OF EIGENVALUES = -118.385984954 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1003051686 Phidc= 30.5162415087 Eimp-TrlogGimp= -2.88523378289 Tr(Sigma*G)/2-Phidc= -19.4159363401 = 16.8337797635 sum_i Sigma_oo(i)*n(i)/2= 17.4423480821 *n/2= 17.5325491047 :EORB -5.70818049976 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076862167 Ry :2S 001: 2S -43.154736001 Ry :2PP001: 2P* -36.189419066 Ry :2P 001: 2P -35.667761285 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.632422143 0.331676121 -0.538468864 0.000000000 :1S 002: 1S -2844.592453337 Ry :2S 002: 2S -451.578074101 Ry :2PP002: 2P* -425.792179966 Ry :2P 002: 2P -395.426904381 Ry :3S 002: 3S -95.583458186 Ry :3PP002: 3P* -84.717473307 Ry :3P 002: 3P -78.798994656 Ry :3DD002: 3D* -59.777174210 Ry :3D 002: 3D -58.511019718 Ry :4S 002: 4S -18.288276982 Ry :4PP002: 4P* -14.291343222 Ry :4P 002: 4P -13.033433868 Ry :4DD002: 4D* -6.484678110 Ry :4D 002: 4D -6.266506936 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.386273504 31.237826284 -16.624877791 0.000000000 :1S 003: 1S -36.456894214 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.124910946 -15.811117968 -28.314005465 -25.289996904 :1S 004: 1S -36.455189778 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214210 0.000000 9866.114252 9983.328462 :RTO002: 2 491.747801 0.000000 537553.462992 538045.210793 :RTO003: 3 14.967716 0.000000 304.062629 319.030345 :RTO004: 4 14.962309 0.000000 304.064454 319.026763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2437440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5321851 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228751 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419348 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.92507 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3183241 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322760 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228748 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419356 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000127 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000028 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0000793 for atom 1 spin 1) 0.0000203 :BIG check (qbig,qrms,qtot) 0.264D-04 0.255D-04 0.203D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50985 DISTAN 1.885E-03 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 2.282E-04 % Step History 1 1.6212E-02 5.7488E-01 5.1107E-01 3.7978E-01 2 1.8651E-02 6.8372E-01 7.7804E-01 6.6192E-01 3 2.4012E-02 9.3804E-01 6.3955E-01 7.4346E-01 4 2.8010E-02 7.3661E-01 3.0844E-01 1.0000E+00 5 3.5155E-02 1.2285E+00 4.3440E-01 1.0000E+00 6 3.4711E-02 4.2061E+00 3.4475E-01 1.0000E+00 7 2.5938E-02 2.3141E-01 2.9458E-02 1.0000E+00 8 2.6670E-02 2.3141E-01 1.3030E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 142 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -1.894866E+00 0.000000E+00 6.106438E-01 4.896976E+00 3.115833E+00 1.264643E+00 2 1.316546E+00 0.000000E+00 -1.362240E-01 2.483726E+00 3.115833E+00 -1.264643E+00 3 -1.768681E-01 0.000000E+00 -5.841770E-01 4.022593E-01 7.330102E-01 0.000000E+00 4 7.343884E-02 0.000000E+00 -1.018002E+00 1.588818E-01 2.864849E-01 0.000000E+00 5 2.684594E-04 0.000000E+00 -6.413209E-01 5.741882E-02 6.659585E-02 0.000000E+00 6 -6.126473E-05 0.000000E+00 -3.005633E-01 6.122315E-04 5.602692E-04 0.000000E+00 7 1.518788E-06 0.000000E+00 5.604168E-01 2.001266E-05 4.156464E-05 0.000000E+00 8 4.032329E-06 0.000000E+00 8.276909E-01 1.060763E-04 1.042873E-04 0.000000E+00 :INFO : / 0.724D+00 0.258D+01 :INFO : Ratio Explained 8.941E-07 Expected diagonalization 5.1660E+00 2.5000E-04 :INFO : Singular value 6.108E+00 Weight 1.000E+00 Projections 9.141E-04 4.218E-04 :INFO : Singular value 3.976E+00 Weight 1.000E+00 Projections -1.525E-03 -3.568E-04 :INFO : Singular value 6.267E-01 Weight 1.000E+00 Projections 7.746E-04 5.891E-04 :INFO : Singular value 1.820E-01 Weight 1.000E+00 Projections -1.764E-04 5.465E-04 :INFO : Singular value 5.772E-02 Weight 1.000E+00 Projections -5.788E-04 4.451E-04 :INFO : Singular value 5.599E-04 Weight 8.338E-01 Projections 1.252E-03 2.444E-03 :INFO : Singular value 1.096E-04 Weight 1.611E-01 Projections -1.833E-03 1.449E-03 :INFO : Singular value 3.916E-05 Weight 2.395E-02 Projections 4.104E-04 -5.214E-05 :INFOA : Angle/Mag Pratt to MSEC Cauchy 80.99 1.455E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 149.91 1.211E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.27 :INFO : Bounds 0.301D-01 0.200D+00 0.911D+00 0.301D-01 :DIRM : MEMORY 8/8 RESCALE 8.56 RED 0.807 PRED 0.130 NEXT 0.165 COND 7.54E-01 :INFOA : Angle MSEC to MSR1 Full 18.56 Limited by Atoms F by Step F :DIRP : |MSR1|= 4.408E-04 |PRATT|= 7.275E-04 ANGLE= 143.5 DEGREES :DIRQ : |MSR1|= 1.169E-04 |PRATT|= 8.353E-04 ANGLE= 113.0 DEGREES :DIR : |MSR1|= 4.561E-04 |PRATT|= 1.108E-03 ANGLE= 125.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.030 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3180681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323086 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228837 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419451 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77753230 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.770 -0.681 -5.730 0.000 partial forces :FOR003: 3.ATOM 22.992 -22.510 4.685 0.000 partial forces :FOR004: 4.ATOM 21.766 11.150 14.559 11.725 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.730 0.000 -0.681 partial forces :FCA003: 3.ATOM 4.685 0.000 -22.510 partial forces :FCA004: 4.ATOM 11.150 14.559 11.725 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.729800484 0.000000000 -0.680995234 partial forces :FGL003: 3.ATOM 4.684942479 0.000000000 -22.509968068 partial forces :FGL004: 4.ATOM 11.150004584 14.559102409 11.724559055 partial forces ------- LaVO3.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 1.99644 *10**21 V / m**2 V20 TOT/SRF= -1.13844 -0.02555 V22 TOT/SRF= 0.46280 0.00618 V22M TOT/SRF= -1.25616 -0.04714 V21 TOT/SRF= -0.42936 -0.00651 V21M TOT/SRF= -0.54949 -0.00486 1.12008 -1.25616 -0.42936 1.99644 0.00000 0.00000 -1.25616 0.19448 -0.54949 0.00000 -0.23328 0.00000 -0.42936 -0.54949 -1.31456 0.00000 0.00000 -1.76316 MAIN DIRECTIONS OF THE EFG 1.0000 0.6811 0.3764 -0.6926 1.0000 0.5222 -0.0147 -0.7787 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76630 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28845E+00 :EFG002: EFG = -11.41617 *10**21 V / m**2 V20 TOT/SRF= 2.61653 0.00735 V22 TOT/SRF= -3.41760 -0.01249 V22M TOT/SRF= 9.29728 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92825 9.29728 0.00000 -11.41617 0.00000 0.00000 9.29728 1.90695 0.00000 0.00000 8.39487 0.00000 0.00000 0.00000 3.02130 0.00000 0.00000 3.02130 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47070 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71646E+00 :EFG003: EFG = 3.96346 *10**21 V / m**2 V20 TOT/SRF= 3.43246 0.62765 V22 TOT/SRF= -0.70779 0.09526 V22M TOT/SRF= -0.30511 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68952 -0.30511 0.00000 -2.75248 0.00000 0.00000 -0.30511 -1.27394 0.00000 0.00000 -1.21098 0.00000 0.00000 0.00000 3.96346 0.00000 0.00000 3.96346 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38893 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72280E+00 :EFG004: EFG = 3.80860 *10**21 V / m**2 V20 TOT/SRF= 1.06684 0.16533 V22 TOT/SRF= 1.30131 0.27919 V22M TOT/SRF= -0.53007 0.06379 V21 TOT/SRF= -2.82561 -0.53485 V21M TOT/SRF= -0.81836 0.01567 0.68537 -0.53007 -2.82561 3.80860 0.00000 0.00000 -0.53007 -1.91725 -0.81836 0.00000 -2.84623 0.00000 -2.82561 -0.81836 1.23188 0.00000 0.00000 -0.96236 MAIN DIRECTIONS OF THE EFG -0.8945 0.6971 -0.7956 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49464 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.257987816 -1.028997689 -5.156316479 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.816321774 -53.747043851 21.306861353 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.727456907 26.960515347 42.870892416 37.012849736 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457102E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457102E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187268E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187268E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232664E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232664E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191900E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191900E-03 :DEN : DENSITY INTEGRAL = -30184.33339406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92817 -0.92817 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29027 -0.29027 :VZERO:v0,v0c,v0x -1.82702 -0.92817 -0.89885 v5,v5c,v5x -1.82702 -0.92817 -0.89885 :VZERY:v0,v0c,v0x -1.22114 -0.29027 -0.93086 v5,v5c,v5x -1.22114 -0.29027 -0.93086 :VZERX:v0,v0c,v0x -1.87909 -0.96762 -0.91147 v5,v5c,v5x -1.87909 -0.96762 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0724 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 177 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 180 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6678 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 191 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 199 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 96 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 195 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 207 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227080 -4.0225125 -4.0223362 -4.0221545 -2.1127412 :EIG00006: -2.1118234 -2.1117257 -2.1105509 -2.1007010 -2.1004632 :EIG00011: -2.0996157 -2.0993733 -2.0967708 -2.0962147 -2.0951709 :EIG00016: -2.0948684 -1.6364346 -1.6317956 -1.6277159 -1.6244389 :EIG00021: -0.7223509 -0.6818356 -0.6774926 -0.6646786 -0.6567452 :EIG00026: -0.6532465 -0.6304427 -0.6301442 -0.6256570 -0.6224122 :EIG00031: -0.6103596 -0.6081189 -0.4457417 -0.4410763 -0.4370919 :EIG00036: -0.4338542 -0.4215002 -0.4151083 -0.4123595 -0.4095390 :EIG00041: -0.4072919 -0.3814172 -0.3613433 -0.3587168 0.2400165 :EIG00046: 0.2598031 0.2707243 0.2765277 0.3163308 0.3192827 :EIG00051: 0.3226019 0.3490186 0.3503130 0.3521178 0.3617339 :EIG00056: 0.3690174 0.3768581 0.3775899 0.3837114 0.3847299 :EIG00061: 0.3889918 0.3955318 0.4068895 0.4268223 0.4323870 :EIG00066: 0.4505998 0.4594002 0.4721909 0.4788046 0.4810304 :EIG00071: 0.4988611 0.5094605 0.5147706 0.5162876 0.5196332 :EIG00076: 0.5271371 0.5412367 0.5505103 0.5529985 0.5584373 :EIG00081: 0.7171908 0.7287673 0.7309994 0.7436244 0.8045104 :EIG00086: 0.8048710 0.8209328 0.8295613 0.8369430 0.8404684 :EIG00091: 0.8506803 0.8518119 0.9000313 0.9052342 0.9070269 :EIG00096: 0.9136667 0.9151380 0.9201191 0.9217572 0.9251920 :EIG00101: 0.9291480 0.9309977 0.9320508 0.9330623 0.9341064 :EIG00106: 0.9373603 0.9386986 0.9387982 0.9393579 0.9405833 :EIG00111: 0.9432454 0.9444073 0.9454433 0.9481529 0.9486063 :EIG00116: 0.9499259 0.9513699 0.9526981 0.9546944 0.9553320 :EIG00121: 0.9560922 0.9590508 0.9596294 0.9621140 0.9710606 :EIG00126: 0.9937320 1.0073119 1.0137110 1.0159733 1.0206978 :EIG00131: 1.0486089 1.0757960 1.0829783 1.0982598 1.0992534 :EIG00136: 1.1002845 1.1064170 1.1133754 1.1190652 1.1341694 :EIG00141: 1.1368240 1.1606290 1.1943828 1.1991233 1.2131063 :EIG00146: 1.2256712 1.2283345 1.2355761 1.2440606 1.3783084 :EIG00151: 1.4538152 1.4624636 1.5237130 1.5531494 1.5910193 :EIG00156: 1.6539045 1.6833223 1.6872597 1.6935940 1.7096475 :EIG00161: 1.7201064 1.7325140 1.7492045 1.7607307 1.7720998 :EIG00166: 1.7729778 1.7886769 1.8136307 1.8147063 1.8312643 :EIG00171: 1.8375697 1.8764743 1.8909483 1.9086028 1.9132059 :EIG00176: 1.9479914 1.9626836 1.9673158 1.9979656 2.0056562 :EIG00181: 2.0506683 2.0674005 2.0757392 2.1087145 2.1123415 :EIG00186: 2.1399231 2.1451728 2.1517751 2.1595685 2.2357516 :EIG00191: 2.2456401 2.2484719 2.2676237 2.2739938 2.2902035 :EIG00196: 2.3012981 2.3062944 2.3248461 2.3275047 2.4013094 :EIG00201: 2.4089561 2.4188389 2.4373395 2.4657992 2.4813957 :EIG00206: 2.4942341 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4076 0.0330 1.9981 1.9986 1.9984 0.5208 0.4245 0.4998 0.3744 0.5882 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0886 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3485 0.1517 0.3663 2.3571 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11318 -1.22213 0.18858 -1.30176 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4584 0.3629 0.4337 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92197 9.28324 1.90307 3.01890 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641841 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2814 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8931 0.4084 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40506 -0.22456 -0.75691 3.16197 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636591 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47974 -0.60813 -1.50163 1.02189 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.917173 :SUM : SUM OF EIGENVALUES = -85.011547949 :XSUM : SUM OF EIGENVALUES = -118.378620189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1008612239 Phidc= 30.4911437986 Eimp-TrlogGimp= -2.88457055105 Tr(Sigma*G)/2-Phidc= -19.3902825747 = 16.8340594352 sum_i Sigma_oo(i)*n(i)/2= 17.4429064933 *n/2= 17.5184207151 :EORB -5.70063843116 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076840333 Ry :2S 001: 2S -43.154710582 Ry :2PP001: 2P* -36.189393958 Ry :2P 001: 2P -35.667736157 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.666350599 0.345219391 -0.569953238 0.000000000 :1S 002: 1S -2844.592455550 Ry :2S 002: 2S -451.578076229 Ry :2PP002: 2P* -425.792182094 Ry :2P 002: 2P -395.426906508 Ry :3S 002: 3S -95.583460440 Ry :3PP002: 3P* -84.717475552 Ry :3P 002: 3P -78.798996917 Ry :3DD002: 3D* -59.777176438 Ry :3D 002: 3D -58.511021950 Ry :4S 002: 4S -18.288280088 Ry :4PP002: 4P* -14.291346394 Ry :4P 002: 4P -13.033437120 Ry :4DD002: 4D* -6.484681544 Ry :4D 002: 4D -6.266510399 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.382499362 31.233240520 -16.625460827 0.000000000 :1S 003: 1S -36.456888561 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.119941406 -15.808881277 -28.310130839 -25.287652043 :1S 004: 1S -36.455190232 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846923 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.213989 0.000000 9866.114289 9983.328278 :RTO002: 2 491.756418 0.000000 537553.462844 538045.219263 :RTO003: 3 14.967676 0.000000 304.062624 319.030300 :RTO004: 4 14.962405 0.000000 304.064453 319.026858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2421810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5294380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418405 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365910 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91145 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3180681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5323086 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228837 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419451 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001166 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000905 :DIS : CHARGE DISTANCE ( 0.0027131 for atom 1 spin 1) 0.0006061 :BIG check (qbig,qrms,qtot) 0.904D-03 0.860D-03 0.606D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50980 DISTAN 5.035E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.758E-03 % Step History 1 1.8651E-02 6.8372E-01 7.7804E-01 6.6192E-01 2 2.4012E-02 9.3804E-01 6.3955E-01 7.4346E-01 3 2.8010E-02 7.3661E-01 3.0844E-01 1.0000E+00 4 3.5155E-02 1.2285E+00 4.3440E-01 1.0000E+00 5 3.4711E-02 4.2061E+00 3.4475E-01 1.0000E+00 6 2.5938E-02 2.3141E-01 2.9458E-02 1.0000E+00 7 2.6670E-02 8.0738E-01 1.3030E-01 1.0000E+00 8 3.0084E-02 8.0738E-01 1.6465E-01 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 143 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -6.367321E-01 0.000000E+00 -1.295230E-01 7.942993E+00 7.311434E+00 0.000000E+00 2 1.007405E-02 0.000000E+00 -1.109387E-01 5.152277E-02 5.472481E-02 0.000000E+00 3 1.023667E-03 0.000000E+00 -6.729362E-02 4.439904E-03 6.302599E-03 0.000000E+00 4 3.217077E-05 0.000000E+00 -1.142803E-01 8.273438E-04 1.650223E-03 0.000000E+00 5 -1.944767E-05 0.000000E+00 -1.227905E-01 1.278813E-04 1.041962E-04 0.000000E+00 6 -7.449234E-07 0.000000E+00 -1.135070E-01 8.747156E-05 1.603949E-04 0.000000E+00 7 5.077059E-09 2.419367E-08 1.061597E-02 1.088301E-06 7.791688E-07 1.515347E-07 8 5.077059E-09 -2.419367E-08 2.209477E-02 4.002209E-07 7.791688E-07 -1.515347E-07 :INFO : / 0.775D+01 0.125D+02 :INFO : Ratio Explained 1.004E-06 Expected diagonalization 3.2140E+00 2.5000E-04 :INFO : Singular value 7.326E+00 Weight 1.000E+00 Projections 1.516E-03 -6.704E-03 :INFO : Singular value 6.110E-02 Weight 1.000E+00 Projections -2.433E-03 -7.861E-04 :INFO : Singular value 6.530E-03 Weight 9.985E-01 Projections 9.445E-04 7.327E-03 :INFO : Singular value 1.440E-03 Weight 9.708E-01 Projections 2.128E-03 9.569E-03 :INFO : Singular value 2.003E-04 Weight 3.909E-01 Projections 2.509E-03 -3.350E-03 :INFO : Singular value 8.307E-05 Weight 9.944E-02 Projections -4.019E-03 -1.070E-03 :INFO : Singular value 1.007E-06 Weight 1.623E-05 Projections 9.690E-03 -1.675E-06 :INFO : Singular value 6.212E-07 Weight 6.174E-06 Projections 8.557E-03 -2.232E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 172.30 1.572E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 172.49 1.328E+01 :INFOA : Angle MSEC to MSR1 Cauchy 1.00 :INFO : Bounds 0.236D-01 0.200D+00 0.149D+02 0.236D-01 :DIRM : MEMORY 8/8 RESCALE 7.84 RED 9.999 PRED 0.165 NEXT 0.010 COND 9.16E-01 :INFOA : Angle MSEC to MSR1 Full 139.77 Limited by Atoms F by Step F :DIRP : |MSR1|= 3.011E-04 |PRATT|= 1.780E-02 ANGLE= 7.2 DEGREES :DIRQ : |MSR1|= 1.105E-04 |PRATT|= 6.435E-03 ANGLE= 53.1 DEGREES :DIR : |MSR1|= 3.207E-04 |PRATT|= 1.893E-02 ANGLE= 18.9 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.024 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3182561 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228776 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419395 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78123372 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.767 -0.684 -5.726 0.000 partial forces :FOR003: 3.ATOM 22.995 -22.514 4.681 0.000 partial forces :FOR004: 4.ATOM 21.768 11.152 14.561 11.725 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.726 0.000 -0.684 partial forces :FCA003: 3.ATOM 4.681 0.000 -22.514 partial forces :FCA004: 4.ATOM 11.152 14.561 11.725 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.726269717 0.000000000 -0.683778298 partial forces :FGL003: 3.ATOM 4.681400526 0.000000000 -22.513803331 partial forces :FGL004: 4.ATOM 11.151634070 14.560761577 11.725197693 partial forces ------- LaVO3.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 1.99594 *10**21 V / m**2 V20 TOT/SRF= -1.13819 -0.02554 V22 TOT/SRF= 0.46271 0.00617 V22M TOT/SRF= -1.25582 -0.04714 V21 TOT/SRF= -0.42927 -0.00651 V21M TOT/SRF= -0.54940 -0.00486 1.11984 -1.25582 -0.42927 1.99594 0.00000 0.00000 -1.25582 0.19443 -0.54940 0.00000 -0.23317 0.00000 -0.42927 -0.54940 -1.31426 0.00000 0.00000 -1.76278 MAIN DIRECTIONS OF THE EFG 1.0000 0.6811 0.3764 -0.6926 1.0000 0.5222 -0.0147 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76636 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28846E+00 :EFG002: EFG = -11.41614 *10**21 V / m**2 V20 TOT/SRF= 2.61651 0.00735 V22 TOT/SRF= -3.41759 -0.01249 V22M TOT/SRF= 9.29725 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92823 9.29725 0.00000 -11.41614 0.00000 0.00000 9.29725 1.90694 0.00000 0.00000 8.39485 0.00000 0.00000 0.00000 3.02129 0.00000 0.00000 3.02129 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47070 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96372 *10**21 V / m**2 V20 TOT/SRF= 3.43268 0.62766 V22 TOT/SRF= -0.70771 0.09526 V22M TOT/SRF= -0.30506 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68957 -0.30506 0.00000 -2.75252 0.00000 0.00000 -0.30506 -1.27415 0.00000 0.00000 -1.21120 0.00000 0.00000 0.00000 3.96372 0.00000 0.00000 3.96372 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38886 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80885 *10**21 V / m**2 V20 TOT/SRF= 1.06689 0.16533 V22 TOT/SRF= 1.30142 0.27920 V22M TOT/SRF= -0.53002 0.06379 V21 TOT/SRF= -2.82580 -0.53486 V21M TOT/SRF= -0.81830 0.01567 0.68545 -0.53002 -2.82580 3.80885 0.00000 0.00000 -0.53002 -1.91738 -0.81830 0.00000 -2.84629 0.00000 -2.82580 -0.81830 1.23194 0.00000 0.00000 -0.96256 MAIN DIRECTIONS OF THE EFG -0.8945 0.6971 -0.7956 -0.0601 1.0000 1.0000 1.0000 0.6837 -0.6515 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49457 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.268878867 -1.030156956 -5.167190838 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.819776208 -53.750429583 21.307694394 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.731041508 26.961770048 42.873557410 37.014924011 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457095E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457095E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187307E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187307E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232694E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232694E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191914E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191914E-03 :DEN : DENSITY INTEGRAL = -30184.33298920 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82702 -0.92818 -0.89885 v5,v5c,v5x -1.82702 -0.92818 -0.89885 :VZERY:v0,v0c,v0x -1.22114 -0.29028 -0.93087 v5,v5c,v5x -1.22114 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87910 -0.96763 -0.91147 v5,v5c,v5x -1.87910 -0.96763 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 175 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.550 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 183 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3550 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 198 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 196 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 206 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227223 -4.0225268 -4.0223505 -4.0221688 -2.1127525 :EIG00006: -2.1118348 -2.1117371 -2.1105622 -2.1007148 -2.1004770 :EIG00011: -2.0996296 -2.0993871 -2.0967856 -2.0962294 -2.0951858 :EIG00016: -2.0948833 -1.6364299 -1.6317909 -1.6277112 -1.6244342 :EIG00021: -0.7223492 -0.6818343 -0.6774911 -0.6646769 -0.6567435 :EIG00026: -0.6532449 -0.6304416 -0.6301432 -0.6256558 -0.6224113 :EIG00031: -0.6103586 -0.6081183 -0.4457374 -0.4410718 -0.4370873 :EIG00036: -0.4338495 -0.4214953 -0.4151038 -0.4123551 -0.4095345 :EIG00041: -0.4072877 -0.3814134 -0.3613395 -0.3587130 0.2400163 :EIG00046: 0.2598023 0.2707254 0.2765269 0.3163282 0.3192798 :EIG00051: 0.3225989 0.3490194 0.3503143 0.3521189 0.3617345 :EIG00056: 0.3690181 0.3768588 0.3775904 0.3837117 0.3847305 :EIG00061: 0.3889925 0.3955329 0.4068910 0.4268231 0.4323870 :EIG00066: 0.4506011 0.4594020 0.4721927 0.4788064 0.4810320 :EIG00071: 0.4988630 0.5094622 0.5147722 0.5162883 0.5196336 :EIG00076: 0.5271381 0.5412379 0.5505113 0.5529994 0.5584379 :EIG00081: 0.7171839 0.7287587 0.7309912 0.7436153 0.8045022 :EIG00086: 0.8048629 0.8209256 0.8295521 0.8369333 0.8404588 :EIG00091: 0.8506736 0.8518036 0.9000246 0.9052240 0.9070199 :EIG00096: 0.9136690 0.9151386 0.9201232 0.9217604 0.9251960 :EIG00101: 0.9291497 0.9309990 0.9320506 0.9330660 0.9341103 :EIG00106: 0.9373641 0.9387018 0.9388014 0.9393614 0.9405874 :EIG00111: 0.9432468 0.9444106 0.9454469 0.9481566 0.9486097 :EIG00116: 0.9499299 0.9513735 0.9527021 0.9546982 0.9553357 :EIG00121: 0.9560960 0.9590543 0.9596334 0.9621179 0.9710646 :EIG00126: 0.9937355 1.0073043 1.0137145 1.0159771 1.0207011 :EIG00131: 1.0486135 1.0757932 1.0829803 1.0982580 1.0992522 :EIG00136: 1.1002835 1.1064182 1.1133766 1.1190680 1.1341662 :EIG00141: 1.1368235 1.1606307 1.1943876 1.1991282 1.2131101 :EIG00146: 1.2256750 1.2283381 1.2355798 1.2440652 1.3783110 :EIG00151: 1.4538181 1.4624672 1.5237161 1.5531522 1.5910223 :EIG00156: 1.6539041 1.6833242 1.6872626 1.6935972 1.7096487 :EIG00161: 1.7201073 1.7325173 1.7492076 1.7607317 1.7720997 :EIG00166: 1.7729793 1.7886781 1.8136333 1.8147086 1.8312656 :EIG00171: 1.8375713 1.8764764 1.8909502 1.9086047 1.9132069 :EIG00176: 1.9479942 1.9626852 1.9673179 1.9979686 2.0056589 :EIG00181: 2.0506696 2.0674019 2.0757420 2.1087156 2.1123417 :EIG00186: 2.1399268 2.1451734 2.1517764 2.1595703 2.2357547 :EIG00191: 2.2456433 2.2484745 2.2676260 2.2739967 2.2902062 :EIG00196: 2.3013008 2.3062970 2.3248490 2.3275079 2.4013118 :EIG00201: 2.4089582 2.4188412 2.4373412 2.4658027 2.4813980 :EIG00206: 2.4942364 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4076 0.0330 1.9981 1.9986 1.9984 0.5208 0.4245 0.4998 0.3744 0.5882 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3485 0.1517 0.3664 2.3571 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11330 -1.22232 0.18860 -1.30191 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4583 0.3629 0.4338 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92191 9.28318 1.90302 3.01889 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641836 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7083 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40520 -0.22455 -0.75709 3.16229 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636590 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47983 -0.60812 -1.50179 1.02196 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.917345 :SUM : SUM OF EIGENVALUES = -85.011698798 :XSUM : SUM OF EIGENVALUES = -118.378944877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1008612239 Phidc= 30.4911437986 Eimp-TrlogGimp= -2.88457055105 Tr(Sigma*G)/2-Phidc= -19.3902825747 = 16.8340594352 sum_i Sigma_oo(i)*n(i)/2= 17.4429064933 *n/2= 17.5184207151 :EORB -5.70063843116 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076856644 Ry :2S 001: 2S -43.154729161 Ry :2PP001: 2P* -36.189412339 Ry :2P 001: 2P -35.667754550 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.658995016 0.346396707 -0.560610161 0.000000000 :1S 002: 1S -2844.592451807 Ry :2S 002: 2S -451.578072646 Ry :2PP002: 2P* -425.792178486 Ry :2P 002: 2P -395.426902910 Ry :3S 002: 3S -95.583457051 Ry :3PP002: 3P* -84.717472154 Ry :3P 002: 3P -78.798993525 Ry :3DD002: 3D* -59.777173025 Ry :3D 002: 3D -58.511018540 Ry :4S 002: 4S -18.288276564 Ry :4PP002: 4P* -14.291342843 Ry :4P 002: 4P -13.033433540 Ry :4DD002: 4D* -6.484677885 Ry :4D 002: 4D -6.266506729 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.385366549 31.237031102 -16.624441457 0.000000000 :1S 003: 1S -36.456890307 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.123755096 -15.810708668 -28.313083719 -25.289405192 :1S 004: 1S -36.455193247 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846923 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214327 0.000000 9866.114266 9983.328593 :RTO002: 2 491.748797 0.000000 537553.462852 538045.211650 :RTO003: 3 14.967643 0.000000 304.062627 319.030270 :RTO004: 4 14.962397 0.000000 304.064456 319.026853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2421249 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5295007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228837 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418364 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91173 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3182561 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228776 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419395 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026308 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000160 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000834 :DIS : CHARGE DISTANCE ( 0.0026308 for atom 1 spin 1) 0.0005856 :BIG check (qbig,qrms,qtot) 0.877D-03 0.834D-03 0.586D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50983 DISTAN 4.843E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.704E-03 % Step History 1 2.4012E-02 9.3804E-01 6.3955E-01 7.4346E-01 2 2.8010E-02 7.3661E-01 3.0844E-01 1.0000E+00 3 3.5155E-02 1.2285E+00 4.3440E-01 1.0000E+00 4 3.4711E-02 4.2061E+00 3.4475E-01 1.0000E+00 5 2.5938E-02 2.3141E-01 2.9458E-02 1.0000E+00 6 2.6670E-02 8.0738E-01 1.3030E-01 1.0000E+00 7 3.0084E-02 9.9990E+00 1.6465E-01 1.0000E+00 8 2.3560E-02 9.9990E+00 1.0043E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 144 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 -9.192058E-02 1.265159E-01 -1.275824E-01 7.904024E+00 7.679214E+00 0.000000E+00 2 -9.192058E-02 -1.265159E-01 -8.164356E-02 7.981351E-02 1.179207E-01 0.000000E+00 3 1.498230E-03 0.000000E+00 -1.343902E-01 1.022444E-02 1.270358E-02 0.000000E+00 4 2.037045E-04 0.000000E+00 -1.436025E-01 4.892330E-03 6.148005E-03 0.000000E+00 5 -3.074784E-05 0.000000E+00 -1.270988E-01 9.905343E-04 1.779301E-03 0.000000E+00 6 -8.936477E-07 0.000000E+00 -5.743111E-03 5.033313E-05 6.026887E-05 0.000000E+00 7 2.506424E-07 0.000000E+00 5.953576E-03 9.384439E-07 1.582362E-06 0.000000E+00 8 5.342546E-08 0.000000E+00 4.319364E-01 3.463482E-06 2.024963E-06 0.000000E+00 :INFO : / 0.467D+01 0.860D+02 :INFO : Ratio Explained 6.902E-07 Expected diagonalization 1.7266E+00 2.5000E-04 :INFO : Singular value 7.811E+00 Weight 1.000E+00 Projections 3.250E-04 -5.527E-03 :INFO : Singular value 1.316E-01 Weight 1.000E+00 Projections -8.956E-04 5.506E-04 :INFO : Singular value 1.291E-02 Weight 9.996E-01 Projections 1.613E-03 -4.651E-04 :INFO : Singular value 5.755E-03 Weight 9.981E-01 Projections 2.187E-03 -6.036E-03 :INFO : Singular value 1.657E-03 Weight 9.777E-01 Projections -3.527E-03 -8.779E-03 :INFO : Singular value 6.021E-05 Weight 5.482E-02 Projections 7.683E-03 -7.023E-04 :INFO : Singular value 2.584E-06 Weight 1.069E-04 Projections 8.082E-03 -3.530E-06 :INFO : Singular value 1.234E-06 Weight 2.437E-05 Projections -4.235E-05 -2.341E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 97.36 1.522E+02 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 179.02 8.019E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.14 :INFO : Bounds 0.210D-01 0.200D+00 0.136D+02 0.210D-01 :DIRM : MEMORY 8/8 RESCALE 6.53 RED 0.963 PRED 0.010 NEXT 0.011 COND 9.76E-01 :INFOA : Angle MSEC to MSR1 Full 176.93 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.034E-04 |PRATT|= 1.426E-02 ANGLE= 18.1 DEGREES :DIRQ : |MSR1|= 8.733E-05 |PRATT|= 6.235E-03 ANGLE= 72.0 DEGREES :DIR : |MSR1|= 1.354E-04 |PRATT|= 1.556E-02 ANGLE= 41.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.021 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3183152 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322759 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228760 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419378 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78111181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.768 -0.684 -5.728 0.000 partial forces :FOR003: 3.ATOM 22.995 -22.513 4.683 0.000 partial forces :FOR004: 4.ATOM 21.768 11.151 14.560 11.726 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.728 0.000 -0.684 partial forces :FCA003: 3.ATOM 4.683 0.000 -22.513 partial forces :FCA004: 4.ATOM 11.151 14.560 11.726 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.727800999 0.000000000 -0.683760249 partial forces :FGL003: 3.ATOM 4.683252937 0.000000000 -22.513398481 partial forces :FGL004: 4.ATOM 11.151061380 14.560473691 11.725518819 partial forces ------- LaVO3.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24378E+00 :EFG001: EFG = 1.99541 *10**21 V / m**2 V20 TOT/SRF= -1.13790 -0.02554 V22 TOT/SRF= 0.46263 0.00617 V22M TOT/SRF= -1.25545 -0.04713 V21 TOT/SRF= -0.42917 -0.00651 V21M TOT/SRF= -0.54930 -0.00486 1.11960 -1.25545 -0.42917 1.99541 0.00000 0.00000 -1.25545 0.19434 -0.54930 0.00000 -0.23305 0.00000 -0.42917 -0.54930 -1.31394 0.00000 0.00000 -1.76236 MAIN DIRECTIONS OF THE EFG 1.0000 0.6811 0.3764 -0.6926 1.0000 0.5222 -0.0147 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76641 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28846E+00 :EFG002: EFG = -11.41615 *10**21 V / m**2 V20 TOT/SRF= 2.61654 0.00735 V22 TOT/SRF= -3.41758 -0.01249 V22M TOT/SRF= 9.29725 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92824 9.29725 0.00000 -11.41615 0.00000 0.00000 9.29725 1.90693 0.00000 0.00000 8.39484 0.00000 0.00000 0.00000 3.02131 0.00000 0.00000 3.02131 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47069 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96385 *10**21 V / m**2 V20 TOT/SRF= 3.43280 0.62766 V22 TOT/SRF= -0.70764 0.09527 V22M TOT/SRF= -0.30502 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68957 -0.30502 0.00000 -2.75251 0.00000 0.00000 -0.30502 -1.27428 0.00000 0.00000 -1.21134 0.00000 0.00000 0.00000 3.96385 0.00000 0.00000 3.96385 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38880 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72281E+00 :EFG004: EFG = 3.80898 *10**21 V / m**2 V20 TOT/SRF= 1.06692 0.16533 V22 TOT/SRF= 1.30148 0.27920 V22M TOT/SRF= -0.52998 0.06379 V21 TOT/SRF= -2.82589 -0.53487 V21M TOT/SRF= -0.81826 0.01567 0.68549 -0.52998 -2.82589 3.80898 0.00000 0.00000 -0.52998 -1.91746 -0.81826 0.00000 -2.84629 0.00000 -2.82589 -0.81826 1.23197 0.00000 0.00000 -0.96269 MAIN DIRECTIONS OF THE EFG -0.8945 0.6971 -0.7956 -0.0601 1.0000 1.0000 1.0000 0.6836 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49452 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.266909235 -1.024329629 -5.166341230 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.818918144 -53.749660743 21.307305445 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.730471119 26.961522131 42.873182760 37.014571877 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457090E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457090E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187334E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187334E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232700E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232700E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191902E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191902E-03 :DEN : DENSITY INTEGRAL = -30184.33268258 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92818 -0.92818 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29028 -0.29028 :VZERO:v0,v0c,v0x -1.82703 -0.92818 -0.89885 v5,v5c,v5x -1.82703 -0.92818 -0.89885 :VZERY:v0,v0c,v0x -1.22115 -0.29028 -0.93087 v5,v5c,v5x -1.22115 -0.29028 -0.93087 :VZERX:v0,v0c,v0x -1.87910 -0.96763 -0.91147 v5,v5c,v5x -1.87910 -0.96763 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1637 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 174 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 97 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 196 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227282 -4.0225327 -4.0223564 -4.0221747 -2.1127558 :EIG00006: -2.1118381 -2.1117405 -2.1105656 -2.1007208 -2.1004830 :EIG00011: -2.0996358 -2.0993932 -2.0967928 -2.0962366 -2.0951931 :EIG00016: -2.0948906 -1.6364282 -1.6317892 -1.6277094 -1.6244325 :EIG00021: -0.7223480 -0.6818332 -0.6774900 -0.6646756 -0.6567425 :EIG00026: -0.6532438 -0.6304405 -0.6301421 -0.6256548 -0.6224103 :EIG00031: -0.6103577 -0.6081172 -0.4457356 -0.4410700 -0.4370854 :EIG00036: -0.4338477 -0.4214935 -0.4151021 -0.4123533 -0.4095328 :EIG00041: -0.4072860 -0.3814117 -0.3613379 -0.3587114 0.2400166 :EIG00046: 0.2598026 0.2707261 0.2765269 0.3163275 0.3192791 :EIG00051: 0.3225982 0.3490201 0.3503153 0.3521199 0.3617352 :EIG00056: 0.3690187 0.3768595 0.3775910 0.3837122 0.3847313 :EIG00061: 0.3889934 0.3955339 0.4068921 0.4268237 0.4323873 :EIG00066: 0.4506021 0.4594031 0.4721939 0.4788075 0.4810332 :EIG00071: 0.4988642 0.5094634 0.5147733 0.5162892 0.5196345 :EIG00076: 0.5271393 0.5412391 0.5505123 0.5530004 0.5584388 :EIG00081: 0.7171817 0.7287548 0.7309876 0.7436112 0.8044986 :EIG00086: 0.8048599 0.8209232 0.8295480 0.8369291 0.8404546 :EIG00091: 0.8506715 0.8518003 0.9000219 0.9052197 0.9070168 :EIG00096: 0.9136698 0.9151386 0.9201246 0.9217614 0.9251973 :EIG00101: 0.9291502 0.9309993 0.9320503 0.9330672 0.9341115 :EIG00106: 0.9373653 0.9387029 0.9388024 0.9393625 0.9405887 :EIG00111: 0.9432470 0.9444116 0.9454480 0.9481578 0.9486108 :EIG00116: 0.9499312 0.9513747 0.9527034 0.9546995 0.9553370 :EIG00121: 0.9560972 0.9590554 0.9596347 0.9621192 0.9710660 :EIG00126: 0.9937369 1.0073014 1.0137160 1.0159786 1.0207024 :EIG00131: 1.0486154 1.0757921 1.0829812 1.0982573 1.0992518 :EIG00136: 1.1002832 1.1064189 1.1133771 1.1190693 1.1341650 :EIG00141: 1.1368233 1.1606313 1.1943894 1.1991301 1.2131118 :EIG00146: 1.2256768 1.2283397 1.2355814 1.2440671 1.3783123 :EIG00151: 1.4538195 1.4624686 1.5237175 1.5531536 1.5910237 :EIG00156: 1.6539040 1.6833250 1.6872640 1.6935986 1.7096494 :EIG00161: 1.7201080 1.7325188 1.7492089 1.7607321 1.7721001 :EIG00166: 1.7729801 1.7886786 1.8136345 1.8147099 1.8312665 :EIG00171: 1.8375720 1.8764774 1.8909512 1.9086054 1.9132076 :EIG00176: 1.9479954 1.9626859 1.9673188 1.9979698 2.0056600 :EIG00181: 2.0506701 2.0674026 2.0757433 2.1087161 2.1123417 :EIG00186: 2.1399282 2.1451737 2.1517770 2.1595710 2.2357560 :EIG00191: 2.2456447 2.2484755 2.2676269 2.2739980 2.2902074 :EIG00196: 2.3013019 2.3062981 2.3248502 2.3275092 2.4013127 :EIG00201: 2.4089591 2.4188423 2.4373420 2.4658041 2.4813990 :EIG00206: 2.4942373 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4077 0.0330 1.9981 1.9986 1.9984 0.5208 0.4245 0.4998 0.3744 0.5882 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3484 0.1517 0.3664 2.3572 0.6603 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11344 -1.22252 0.18863 -1.30207 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4583 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92191 9.28321 1.90303 3.01888 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641832 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40525 -0.22454 -0.75716 3.16241 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636584 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.3000 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.47987 -0.60812 -1.50186 1.02199 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.917416 :SUM : SUM OF EIGENVALUES = -85.011716564 :XSUM : SUM OF EIGENVALUES = -118.378997839 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1008612239 Phidc= 30.4911437986 Eimp-TrlogGimp= -2.88457055105 Tr(Sigma*G)/2-Phidc= -19.3902825747 = 16.8340594352 sum_i Sigma_oo(i)*n(i)/2= 17.4429064933 *n/2= 17.5184207151 :EORB -5.70063843116 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076864046 Ry :2S 001: 2S -43.154737185 Ry :2PP001: 2P* -36.189420326 Ry :2P 001: 2P -35.667762539 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.656156611 0.341086360 -0.560536879 0.000000000 :1S 002: 1S -2844.592451893 Ry :2S 002: 2S -451.578072789 Ry :2PP002: 2P* -425.792178636 Ry :2P 002: 2P -395.426903059 Ry :3S 002: 3S -95.583457016 Ry :3PP002: 3P* -84.717472130 Ry :3P 002: 3P -78.798993486 Ry :3DD002: 3D* -59.777173023 Ry :3D 002: 3D -58.511018534 Ry :4S 002: 4S -18.288275869 Ry :4PP002: 4P* -14.291342107 Ry :4P 002: 4P -13.033432751 Ry :4DD002: 4D* -6.484676993 Ry :4D 002: 4D -6.266505820 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.386193479 31.238335034 -16.623751479 0.000000000 :1S 003: 1S -36.456890155 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.125032662 -15.811456348 -28.314164283 -25.289805466 :1S 004: 1S -36.455192064 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214150 0.000000 9866.114261 9983.328412 :RTO002: 2 491.745979 0.000000 537553.462960 538045.208939 :RTO003: 3 14.967612 0.000000 304.062629 319.030240 :RTO004: 4 14.962352 0.000000 304.064457 319.026810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2421168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5295283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228496 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418322 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91163 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3183152 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322759 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228760 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419378 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025953 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000152 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001175 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000902 :DIS : CHARGE DISTANCE ( 0.0025953 for atom 1 spin 1) 0.0005817 :BIG check (qbig,qrms,qtot) 0.865D-03 0.823D-03 0.582D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50985 DISTAN 4.843E-02 % :CHARG: CLM CHARGE /ATOM 91.50195 DISTAN 1.681E-03 % Step History 1 2.8010E-02 7.3661E-01 3.0844E-01 1.0000E+00 2 3.5155E-02 1.2285E+00 4.3440E-01 1.0000E+00 3 3.4711E-02 4.2061E+00 3.4475E-01 1.0000E+00 4 2.5938E-02 2.3141E-01 2.9458E-02 1.0000E+00 5 2.6670E-02 8.0738E-01 1.3030E-01 1.0000E+00 6 3.0084E-02 9.9990E+00 1.6465E-01 1.0000E+00 7 2.3560E-02 9.6288E-01 1.0043E-02 1.0000E+00 8 2.1019E-02 9.6288E-01 1.0995E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 145 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.843040E-01 3.081162E-01 -8.262331E-02 6.904256E+00 7.030716E+00 0.000000E+00 2 2.843040E-01 -3.081162E-01 -1.388416E-01 1.029151E+00 1.458413E+00 0.000000E+00 3 8.963069E-04 0.000000E+00 -1.483476E-01 6.176930E-02 7.394806E-02 0.000000E+00 4 3.420669E-04 0.000000E+00 -1.175230E-01 2.897962E-03 3.565700E-03 0.000000E+00 5 -5.214524E-04 0.000000E+00 -1.138732E-02 1.644887E-03 2.416312E-03 0.000000E+00 6 -1.582040E-07 2.457354E-07 -1.718637E-04 2.741870E-04 2.586585E-04 0.000000E+00 7 -1.582040E-07 -2.457354E-07 5.661454E-01 9.873553E-07 5.330109E-06 0.000000E+00 8 1.797130E-07 0.000000E+00 5.020739E-01 5.057873E-06 8.084618E-07 0.000000E+00 :INFO : / 0.247D+01 0.243D+02 :INFO : Ratio Explained 1.596E-07 Expected diagonalization 3.0266E+00 2.5000E-04 :INFO : Singular value 7.405E+00 Weight 1.000E+00 Projections -1.847E-03 -5.050E-03 :INFO : Singular value 1.410E+00 Weight 1.000E+00 Projections 1.077E-04 -7.686E-04 :INFO : Singular value 8.211E-02 Weight 1.000E+00 Projections 3.164E-04 4.109E-04 :INFO : Singular value 4.143E-03 Weight 9.964E-01 Projections 1.379E-03 4.783E-03 :INFO : Singular value 2.016E-03 Weight 9.849E-01 Projections 5.058E-03 -4.440E-03 :INFO : Singular value 2.362E-04 Weight 4.717E-01 Projections 4.741E-03 3.617E-04 :INFO : Singular value 5.338E-06 Weight 4.558E-04 Projections -3.929E-03 6.092E-06 :INFO : Singular value 8.066E-07 Weight 1.041E-05 Projections 2.352E-04 1.378E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 173.14 5.356E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 21.31 3.274E+02 :INFOA : Angle MSEC to MSR1 Cauchy -0.88 :INFO : Bounds 0.199D-01 0.200D+00 0.962D+01 0.199D-01 :DIRM : MEMORY 8/8 RESCALE 5.43 RED 0.997 PRED 0.011 NEXT 0.016 COND 9.26E-01 :INFOA : Angle MSEC to MSR1 Full 32.70 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.675E-03 |PRATT|= 1.187E-02 ANGLE= 9.4 DEGREES :DIRQ : |MSR1|= 1.003E-03 |PRATT|= 6.152E-03 ANGLE= 60.3 DEGREES :DIR : |MSR1|= 1.953E-03 |PRATT|= 1.337E-02 ANGLE= 29.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.020 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3196846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320942 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228497 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418924 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366213 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78106193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.767 -0.683 -5.727 0.000 partial forces :FOR003: 3.ATOM 22.993 -22.511 4.684 0.000 partial forces :FOR004: 4.ATOM 21.766 11.150 14.559 11.725 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.727 0.000 -0.683 partial forces :FCA003: 3.ATOM 4.684 0.000 -22.511 partial forces :FCA004: 4.ATOM 11.150 14.559 11.725 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.726878109 0.000000000 -0.683243269 partial forces :FGL003: 3.ATOM 4.683553966 0.000000000 -22.511325709 partial forces :FGL004: 4.ATOM 11.150065783 14.559018477 11.724766411 partial forces ------- LaVO3.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24375E+00 :EFG001: EFG = 1.99032 *10**21 V / m**2 V20 TOT/SRF= -1.13526 -0.02549 V22 TOT/SRF= 0.46182 0.00616 V22M TOT/SRF= -1.25196 -0.04707 V21 TOT/SRF= -0.42821 -0.00649 V21M TOT/SRF= -0.54837 -0.00484 1.11726 -1.25196 -0.42821 1.99032 0.00000 0.00000 -1.25196 0.19363 -0.54837 0.00000 -0.23192 0.00000 -0.42821 -0.54837 -1.31088 0.00000 0.00000 -1.75840 MAIN DIRECTIONS OF THE EFG 1.0000 0.6809 0.3763 -0.6923 1.0000 0.5223 -0.0147 -0.7785 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76695 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41602 *10**21 V / m**2 V20 TOT/SRF= 2.61658 0.00735 V22 TOT/SRF= -3.41751 -0.01248 V22M TOT/SRF= 9.29712 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92819 9.29712 0.00000 -11.41602 0.00000 0.00000 9.29712 1.90683 0.00000 0.00000 8.39466 0.00000 0.00000 0.00000 3.02136 0.00000 0.00000 3.02136 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47068 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96609 *10**21 V / m**2 V20 TOT/SRF= 3.43473 0.62774 V22 TOT/SRF= -0.70695 0.09528 V22M TOT/SRF= -0.30462 -0.07246 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68999 -0.30462 0.00000 -2.75283 0.00000 0.00000 -0.30462 -1.27609 0.00000 0.00000 -1.21326 0.00000 0.00000 0.00000 3.96609 0.00000 0.00000 3.96609 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38818 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72283E+00 :EFG004: EFG = 3.81120 *10**21 V / m**2 V20 TOT/SRF= 1.06736 0.16534 V22 TOT/SRF= 1.30242 0.27925 V22M TOT/SRF= -0.52955 0.06379 V21 TOT/SRF= -2.82755 -0.53494 V21M TOT/SRF= -0.81775 0.01569 0.68618 -0.52955 -2.82755 3.81120 0.00000 0.00000 -0.52955 -1.91866 -0.81775 0.00000 -2.84675 0.00000 -2.82755 -0.81775 1.23248 0.00000 0.00000 -0.96445 MAIN DIRECTIONS OF THE EFG -0.8946 0.6970 -0.7956 -0.0600 1.0000 1.0000 1.0000 0.6836 -0.6517 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49389 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.307906497 -1.010721206 -5.210788234 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.831494031 -53.764904677 21.302974604 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.747367003 26.969263540 42.886307310 37.022365338 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457030E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457030E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187691E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187691E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232898E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232898E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191943E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191943E-03 :DEN : DENSITY INTEGRAL = -30184.33217462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92821 -0.92821 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82708 -0.92821 -0.89887 v5,v5c,v5x -1.82708 -0.92821 -0.89887 :VZERY:v0,v0c,v0x -1.22121 -0.29033 -0.93088 v5,v5c,v5x -1.22121 -0.29033 -0.93088 :VZERX:v0,v0c,v0x -1.87917 -0.96769 -0.91148 v5,v5c,v5x -1.87917 -0.96769 -0.91148 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 176 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 108 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 188 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 187 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 199 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228386 -4.0226432 -4.0224668 -4.0222852 -2.1128378 :EIG00006: -2.1119203 -2.1118229 -2.1106479 -2.1008290 -2.1005911 :EIG00011: -2.0997451 -2.0995015 -2.0969121 -2.0963553 -2.0953129 :EIG00016: -2.0950106 -1.6363830 -1.6317440 -1.6276640 -1.6243870 :EIG00021: -0.7223332 -0.6818217 -0.6774774 -0.6646606 -0.6567288 :EIG00026: -0.6532302 -0.6304308 -0.6301330 -0.6256450 -0.6224022 :EIG00031: -0.6103504 -0.6081113 -0.4456958 -0.4410282 -0.4370425 :EIG00036: -0.4338043 -0.4214487 -0.4150613 -0.4123120 -0.4094920 :EIG00041: -0.4072472 -0.3813762 -0.3613031 -0.3586762 0.2400146 :EIG00046: 0.2597974 0.2707350 0.2765199 0.3163071 0.3192567 :EIG00051: 0.3225755 0.3490264 0.3503263 0.3521295 0.3617409 :EIG00056: 0.3690251 0.3768666 0.3775954 0.3837148 0.3847370 :EIG00061: 0.3890006 0.3955431 0.4069047 0.4268297 0.4323863 :EIG00066: 0.4506127 0.4594174 0.4722086 0.4788219 0.4810467 :EIG00071: 0.4988793 0.5094775 0.5147857 0.5162952 0.5196388 :EIG00076: 0.5271492 0.5412500 0.5505208 0.5530080 0.5584444 :EIG00081: 0.7171314 0.7286870 0.7309232 0.7435389 0.8044345 :EIG00086: 0.8047985 0.8208700 0.8294753 0.8368532 0.8403795 :EIG00091: 0.8506234 0.8517367 0.8999721 0.9051400 0.9069632 :EIG00096: 0.9136943 0.9151492 0.9201666 0.9217958 0.9252377 :EIG00101: 0.9291715 0.9310170 0.9320559 0.9331061 0.9341525 :EIG00106: 0.9374052 0.9387372 0.9388373 0.9393999 0.9406301 :EIG00111: 0.9432660 0.9444475 0.9454860 0.9481967 0.9486480 :EIG00116: 0.9499723 0.9514124 0.9527449 0.9547393 0.9553768 :EIG00121: 0.9561369 0.9590922 0.9596757 0.9621598 0.9711052 :EIG00126: 0.9937709 1.0072440 1.0137481 1.0160132 1.0207313 :EIG00131: 1.0486554 1.0757731 1.0829994 1.0982451 1.0992451 :EIG00136: 1.1002790 1.1064321 1.1133904 1.1190949 1.1341426 :EIG00141: 1.1368222 1.1606482 1.1944313 1.1991732 1.2131457 :EIG00146: 1.2257113 1.2283725 1.2356144 1.2441078 1.3783348 :EIG00151: 1.4538447 1.4624980 1.5237436 1.5531776 1.5910491 :EIG00156: 1.6539013 1.6833411 1.6872897 1.6936259 1.7096601 :EIG00161: 1.7201170 1.7325467 1.7492353 1.7607398 1.7721008 :EIG00166: 1.7729938 1.7886881 1.8136569 1.8147307 1.8312796 :EIG00171: 1.8375861 1.8764960 1.8909685 1.9086214 1.9132171 :EIG00176: 1.9480187 1.9626998 1.9673360 1.9979936 2.0056821 :EIG00181: 2.0506813 2.0674154 2.0757673 2.1087261 2.1123441 :EIG00186: 2.1399593 2.1451804 2.1517892 2.1595866 2.2357822 :EIG00191: 2.2456724 2.2484974 2.2676460 2.2740228 2.2902306 :EIG00196: 2.3013240 2.3063204 2.3248740 2.3275359 2.4013319 :EIG00201: 2.4089766 2.4188616 2.4373566 2.4658333 2.4814170 :EIG00206: 2.4942563 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530018 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4081 0.0330 1.9981 1.9986 1.9984 0.5209 0.4245 0.4999 0.3745 0.5883 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3482 0.1517 0.3664 2.3576 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11474 -1.22440 0.18891 -1.30364 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92164 9.28311 1.90285 3.01879 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40634 -0.22447 -0.75860 3.16494 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636604 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48061 -0.60802 -1.50315 1.02254 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.918750 :SUM : SUM OF EIGENVALUES = -85.012580264 :XSUM : SUM OF EIGENVALUES = -118.381159081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1008612239 Phidc= 30.4911437986 Eimp-TrlogGimp= -2.88457055105 Tr(Sigma*G)/2-Phidc= -19.3902825747 = 16.8340594352 sum_i Sigma_oo(i)*n(i)/2= 17.4429064933 *n/2= 17.5184207151 :EORB -5.70063843116 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076984935 Ry :2S 001: 2S -43.154877474 Ry :2PP001: 2P* -36.189558886 Ry :2P 001: 2P -35.667901212 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.610586676 0.328398763 -0.514752699 0.000000000 :1S 002: 1S -2844.592411302 Ry :2S 002: 2S -451.578034560 Ry :2PP002: 2P* -425.792140117 Ry :2P 002: 2P -395.426864663 Ry :3S 002: 3S -95.583420203 Ry :3PP002: 3P* -84.717435256 Ry :3P 002: 3P -78.798956642 Ry :3DD002: 3D* -59.777136102 Ry :3D 002: 3D -58.510981627 Ry :4S 002: 4S -18.288236656 Ry :4PP002: 4P* -14.291302634 Ry :4P 002: 4P -13.033392959 Ry :4DD002: 4D* -6.484636578 Ry :4D 002: 4D -6.266465303 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.407376797 31.267807048 -16.613445580 0.000000000 :1S 003: 1S -36.456905059 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.154407293 -15.826744646 -28.337529139 -25.301854395 :1S 004: 1S -36.455208373 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215019 0.000000 9866.114047 9983.329067 :RTO002: 2 491.751678 0.000000 537553.463073 538045.214751 :RTO003: 3 14.967763 0.000000 304.062655 319.030418 :RTO004: 4 14.962579 0.000000 304.064484 319.027063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2417023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5300177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228420 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418441 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91335 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3196846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320942 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228497 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418924 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366213 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000267 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000589 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000514 :DIS : CHARGE DISTANCE ( 0.0019655 for atom 1 spin 1) 0.0004308 :BIG check (qbig,qrms,qtot) 0.655D-03 0.622D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51015 DISTAN 3.477E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.281E-03 % Step History 1 3.5155E-02 1.2285E+00 4.3440E-01 1.0000E+00 2 3.4711E-02 4.2061E+00 3.4475E-01 1.0000E+00 3 2.5938E-02 2.3141E-01 2.9458E-02 1.0000E+00 4 2.6670E-02 8.0738E-01 1.3030E-01 1.0000E+00 5 3.0084E-02 9.9990E+00 1.6465E-01 1.0000E+00 6 2.3560E-02 9.6288E-01 1.0043E-02 1.0000E+00 7 2.1019E-02 9.9718E-01 1.0995E-02 1.0000E+00 8 1.9862E-02 9.9718E-01 1.5588E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 146 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.242680E-01 4.195969E-01 -3.509432E-01 7.428756E+00 7.163895E+00 0.000000E+00 2 1.242680E-01 -4.195969E-01 -3.728441E-01 5.605228E-01 1.070498E+00 0.000000E+00 3 8.945932E-04 0.000000E+00 -1.979205E-01 8.325337E-03 1.187555E-02 0.000000E+00 4 1.030694E-04 0.000000E+00 -1.640284E-01 2.150611E-03 3.028033E-03 0.000000E+00 5 -2.079610E-06 0.000000E+00 -1.515638E-01 2.147822E-04 2.075736E-04 0.000000E+00 6 9.473879E-07 0.000000E+00 4.963327E-01 2.096646E-05 1.310104E-05 4.329319E-06 7 2.274526E-08 0.000000E+00 5.050518E-01 8.147997E-06 1.310104E-05 -4.329319E-06 8 1.588264E-07 0.000000E+00 4.854482E-01 1.787853E-06 1.627251E-06 0.000000E+00 :INFO : / 0.210D+01 0.598D+02 :INFO : Ratio Explained 3.269E-07 Expected diagonalization 1.8884E+00 2.5000E-04 :INFO : Singular value 7.774E+00 Weight 1.000E+00 Projections 4.958E-04 -3.207E-03 :INFO : Singular value 1.031E+00 Weight 1.000E+00 Projections 8.868E-04 -1.034E-03 :INFO : Singular value 1.147E-02 Weight 9.995E-01 Projections -1.216E-03 1.370E-03 :INFO : Singular value 3.015E-03 Weight 9.932E-01 Projections 3.409E-03 -5.217E-03 :INFO : Singular value 2.081E-04 Weight 4.092E-01 Projections 4.667E-03 -1.196E-03 :INFO : Singular value 1.760E-05 Weight 4.933E-03 Projections -2.045E-04 9.067E-05 :INFO : Singular value 1.086E-05 Weight 1.882E-03 Projections -1.910E-03 2.672E-05 :INFO : Singular value 1.608E-06 Weight 4.138E-05 Projections 1.512E-03 3.484E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 3.98 1.436E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 174.18 7.780E+00 :INFOA : Angle MSEC to MSR1 Cauchy -1.00 :INFO : Bounds 0.222D-01 0.200D+00 0.883D+01 0.222D-01 :DIRM : MEMORY 8/8 RESCALE 4.80 RED 0.730 PRED 0.016 NEXT 0.017 COND 9.72E-01 :INFOA : Angle MSEC to MSR1 Full 2.12 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.128E-03 |PRATT|= 7.527E-03 ANGLE= 168.6 DEGREES :DIRQ : |MSR1|= 8.087E-04 |PRATT|= 4.689E-03 ANGLE= 108.5 DEGREES :DIR : |MSR1|= 1.388E-03 |PRATT|= 8.868E-03 ANGLE= 140.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.022 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3186602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228665 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419261 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366556 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78012076 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.766 -0.682 -5.726 0.000 partial forces :FOR003: 3.ATOM 22.981 -22.497 4.690 0.000 partial forces :FOR004: 4.ATOM 21.753 11.143 14.549 11.721 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.726 0.000 -0.682 partial forces :FCA003: 3.ATOM 4.690 0.000 -22.497 partial forces :FCA004: 4.ATOM 11.143 14.549 11.721 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.725540933 0.000000000 -0.682322443 partial forces :FGL003: 3.ATOM 4.689529024 0.000000000 -22.497097629 partial forces :FGL004: 4.ATOM 11.142518894 14.548778171 11.720510943 partial forces ------- LaVO3.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24377E+00 :EFG001: EFG = 1.99457 *10**21 V / m**2 V20 TOT/SRF= -1.13747 -0.02553 V22 TOT/SRF= 0.46249 0.00617 V22M TOT/SRF= -1.25488 -0.04712 V21 TOT/SRF= -0.42902 -0.00651 V21M TOT/SRF= -0.54915 -0.00486 1.11921 -1.25488 -0.42902 1.99457 0.00000 0.00000 -1.25488 0.19423 -0.54915 0.00000 -0.23286 0.00000 -0.42902 -0.54915 -1.31344 0.00000 0.00000 -1.76171 MAIN DIRECTIONS OF THE EFG 1.0000 0.6811 0.3764 -0.6925 1.0000 0.5222 -0.0147 -0.7786 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76650 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28847E+00 :EFG002: EFG = -11.41609 *10**21 V / m**2 V20 TOT/SRF= 2.61653 0.00735 V22 TOT/SRF= -3.41756 -0.01249 V22M TOT/SRF= 9.29721 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92821 9.29721 0.00000 -11.41609 0.00000 0.00000 9.29721 1.90691 0.00000 0.00000 8.39479 0.00000 0.00000 0.00000 3.02130 0.00000 0.00000 3.02130 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47069 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71647E+00 :EFG003: EFG = 3.96433 *10**21 V / m**2 V20 TOT/SRF= 3.43321 0.62768 V22 TOT/SRF= -0.70752 0.09527 V22M TOT/SRF= -0.30495 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.68969 -0.30495 0.00000 -2.75261 0.00000 0.00000 -0.30495 -1.27464 0.00000 0.00000 -1.21172 0.00000 0.00000 0.00000 3.96433 0.00000 0.00000 3.96433 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38869 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72282E+00 :EFG004: EFG = 3.80946 *10**21 V / m**2 V20 TOT/SRF= 1.06701 0.16533 V22 TOT/SRF= 1.30168 0.27921 V22M TOT/SRF= -0.52990 0.06379 V21 TOT/SRF= -2.82626 -0.53488 V21M TOT/SRF= -0.81816 0.01568 0.68564 -0.52990 -2.82626 3.80946 0.00000 0.00000 -0.52990 -1.91771 -0.81816 0.00000 -2.84642 0.00000 -2.82626 -0.81816 1.23208 0.00000 0.00000 -0.96305 MAIN DIRECTIONS OF THE EFG -0.8945 0.6971 -0.7956 -0.0601 1.0000 1.0000 1.0000 0.6836 -0.6516 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49439 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.292051249 -1.014856065 -5.193830339 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.822383531 -53.752887205 21.308569974 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.735053950 26.963210706 42.876752795 37.016973570 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457080E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457080E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187414E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187414E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232770E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232770E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191940E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5191940E-03 :DEN : DENSITY INTEGRAL = -30184.33209625 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92819 -0.92819 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29029 -0.29029 :VZERO:v0,v0c,v0x -1.82704 -0.92819 -0.89885 v5,v5c,v5x -1.82704 -0.92819 -0.89885 :VZERY:v0,v0c,v0x -1.22116 -0.29029 -0.93087 v5,v5c,v5x -1.22116 -0.29029 -0.93087 :VZERX:v0,v0c,v0x -1.87912 -0.96764 -0.91147 v5,v5c,v5x -1.87912 -0.96764 -0.91147 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0725 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 180 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 94 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 198 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0227550 -4.0225596 -4.0223832 -4.0222016 -2.1127774 :EIG00006: -2.1118597 -2.1117621 -2.1105872 -2.1007467 -2.1005089 :EIG00011: -2.0996619 -2.0994191 -2.0968205 -2.0962641 -2.0952208 :EIG00016: -2.0949184 -1.6364187 -1.6317798 -1.6277000 -1.6244230 :EIG00021: -0.7223439 -0.6818303 -0.6774870 -0.6646720 -0.6567396 :EIG00026: -0.6532407 -0.6304375 -0.6301393 -0.6256527 -0.6224077 :EIG00031: -0.6103561 -0.6081149 -0.4457269 -0.4410610 -0.4370763 :EIG00036: -0.4338384 -0.4214838 -0.4150934 -0.4123444 -0.4095241 :EIG00041: -0.4072778 -0.3814040 -0.3613303 -0.3587037 0.2400165 :EIG00046: 0.2598020 0.2707289 0.2765249 0.3163226 0.3192746 :EIG00051: 0.3225936 0.3490223 0.3503183 0.3521228 0.3617371 :EIG00056: 0.3690203 0.3768610 0.3775922 0.3837131 0.3847330 :EIG00061: 0.3889954 0.3955363 0.4068955 0.4268245 0.4323867 :EIG00066: 0.4506045 0.4594065 0.4721975 0.4788106 0.4810368 :EIG00071: 0.4988677 0.5094669 0.5147763 0.5162914 0.5196364 :EIG00076: 0.5271424 0.5412422 0.5505148 0.5530025 0.5584407 :EIG00081: 0.7171688 0.7287388 0.7309723 0.7435941 0.8044832 :EIG00086: 0.8048448 0.8209095 0.8295309 0.8369110 0.8404367 :EIG00091: 0.8506589 0.8517849 0.9000096 0.9052007 0.9070036 :EIG00096: 0.9136747 0.9151402 0.9201329 0.9217680 0.9252054 :EIG00101: 0.9291540 0.9310022 0.9320503 0.9330748 0.9341196 :EIG00106: 0.9373732 0.9387095 0.9388090 0.9393697 0.9405969 :EIG00111: 0.9432500 0.9444184 0.9454553 0.9481653 0.9486180 :EIG00116: 0.9499393 0.9513820 0.9527115 0.9547073 0.9553447 :EIG00121: 0.9561050 0.9590625 0.9596428 0.9621272 0.9710741 :EIG00126: 0.9937440 1.0072872 1.0137230 1.0159862 1.0207089 :EIG00131: 1.0486243 1.0757870 1.0829852 1.0982543 1.0992500 :EIG00136: 1.1002818 1.1064217 1.1133798 1.1190750 1.1341592 :EIG00141: 1.1368227 1.1606349 1.1943987 1.1991396 1.2131195 :EIG00146: 1.2256846 1.2283470 1.2355888 1.2440761 1.3783176 :EIG00151: 1.4538253 1.4624755 1.5237236 1.5531591 1.5910295 :EIG00156: 1.6539034 1.6833288 1.6872702 1.6936049 1.7096519 :EIG00161: 1.7201100 1.7325253 1.7492151 1.7607343 1.7721005 :EIG00166: 1.7729833 1.7886808 1.8136397 1.8147147 1.8312694 :EIG00171: 1.8375753 1.8764816 1.8909550 1.9086090 1.9132096 :EIG00176: 1.9480007 1.9626891 1.9673229 1.9979756 2.0056653 :EIG00181: 2.0506728 2.0674055 2.0757488 2.1087183 2.1123422 :EIG00186: 2.1399353 2.1451751 2.1517796 2.1595745 2.2357619 :EIG00191: 2.2456508 2.2484806 2.2676314 2.2740036 2.2902128 :EIG00196: 2.3013071 2.3063033 2.3248559 2.3275155 2.4013172 :EIG00201: 2.4089633 2.4188468 2.4373455 2.4658110 2.4814034 :EIG00206: 2.4942419 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.529646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4078 0.0330 1.9981 1.9986 1.9984 0.5208 0.4245 0.4998 0.3744 0.5882 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9854 5.8434 -2.0887 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3484 0.1517 0.3663 2.3573 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11365 -1.22283 0.18869 -1.30235 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6211 4.9492 -0.4330 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92186 9.28319 1.90303 3.01883 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40551 -0.22453 -0.75751 3.16302 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636574 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6202 0.0377 -0.7252 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48003 -0.60809 -1.50216 1.02212 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.917738 :SUM : SUM OF EIGENVALUES = -85.011942093 :XSUM : SUM OF EIGENVALUES = -118.379517871 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1008612239 Phidc= 30.4911437986 Eimp-TrlogGimp= -2.88457055105 Tr(Sigma*G)/2-Phidc= -19.3902825747 = 16.8340594352 sum_i Sigma_oo(i)*n(i)/2= 17.4429064933 *n/2= 17.5184207151 :EORB -5.70063843116 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076893666 Ry :2S 001: 2S -43.154771677 Ry :2PP001: 2P* -36.189454385 Ry :2P 001: 2P -35.667796626 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.630364888 0.333141594 -0.535141635 0.000000000 :1S 002: 1S -2844.592444820 Ry :2S 002: 2S -451.578066095 Ry :2PP002: 2P* -425.792171895 Ry :2P 002: 2P -395.426896338 Ry :3S 002: 3S -95.583450523 Ry :3PP002: 3P* -84.717465629 Ry :3P 002: 3P -78.798986985 Ry :3DD002: 3D* -59.777166518 Ry :3D 002: 3D -58.511012030 Ry :4S 002: 4S -18.288268690 Ry :4PP002: 4P* -14.291334860 Ry :4P 002: 4P -13.033425420 Ry :4DD002: 4D* -6.484669480 Ry :4D 002: 4D -6.266498278 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.391470627 31.245249817 -16.621990164 0.000000000 :1S 003: 1S -36.456895088 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.132155020 -15.814957543 -28.319767148 -25.292925555 :1S 004: 1S -36.455194421 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846924 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.214495 0.000000 9866.114209 9983.328704 :RTO002: 2 491.746690 0.000000 537553.463038 538045.209729 :RTO003: 3 14.967594 0.000000 304.062635 319.030229 :RTO004: 4 14.962280 0.000000 304.064462 319.026741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2420209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5296458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418311 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365745 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91189 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3186602 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5322311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228665 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419261 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366556 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000171 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001046 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000890 :DIS : CHARGE DISTANCE ( 0.0024377 for atom 1 spin 1) 0.0005475 :BIG check (qbig,qrms,qtot) 0.813D-03 0.773D-03 0.547D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.50992 DISTAN 4.572E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.579E-03 % Step History 1 3.4711E-02 4.2061E+00 3.4475E-01 1.0000E+00 2 2.5938E-02 2.3141E-01 2.9458E-02 1.0000E+00 3 2.6670E-02 8.0738E-01 1.3030E-01 1.0000E+00 4 3.0084E-02 9.9990E+00 1.6465E-01 1.0000E+00 5 2.3560E-02 9.6288E-01 1.0043E-02 1.0000E+00 6 2.1019E-02 9.9718E-01 1.0995E-02 1.0000E+00 7 1.9862E-02 7.2965E-01 1.5588E-02 1.0000E+00 8 2.2171E-02 7.2965E-01 1.6987E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 147 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.596727E+00 0.000000E+00 -1.864105E-01 7.585335E+00 9.082121E+00 0.000000E+00 2 1.112582E-01 0.000000E+00 -1.253359E-01 3.757389E-01 5.915035E-01 0.000000E+00 3 1.326841E-03 0.000000E+00 -4.150281E-02 3.429279E-02 3.069442E-02 0.000000E+00 4 4.396324E-04 0.000000E+00 -3.039805E-02 2.351040E-03 2.775553E-03 0.000000E+00 5 -2.978316E-05 0.000000E+00 5.303507E-01 1.620824E-03 1.678503E-03 0.000000E+00 6 2.149424E-06 3.478480E-06 5.720236E-01 1.243302E-04 8.308015E-04 0.000000E+00 7 2.149424E-06 -3.478480E-06 5.182932E-01 1.370738E-06 1.208354E-04 0.000000E+00 8 8.149592E-08 0.000000E+00 4.727057E-01 5.361658E-04 1.039612E-06 0.000000E+00 :INFO : / 0.231D+01 0.475D+01 :INFO : Ratio Explained 4.404E-07 Expected diagonalization 1.6838E-06 2.5000E-04 :INFO : Singular value 9.399E+00 Weight 1.000E+00 Projections -1.829E-04 -3.790E-03 :INFO : Singular value 5.842E-01 Weight 1.000E+00 Projections 1.579E-03 -1.597E-03 :INFO : Singular value 3.329E-02 Weight 9.999E-01 Projections 2.889E-03 3.624E-04 :INFO : Singular value 2.717E-03 Weight 9.916E-01 Projections 2.750E-03 -1.082E-03 :INFO : Singular value 1.636E-03 Weight 9.772E-01 Projections -1.881E-03 1.540E-03 :INFO : Singular value 7.923E-04 Weight 9.095E-01 Projections -2.257E-04 -1.561E-03 :INFO : Singular value 1.199E-04 Weight 1.871E-01 Projections -6.145E-04 -7.493E-04 :INFO : Singular value 1.038E-06 Weight 1.726E-05 Projections 1.089E-03 -3.313E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 154.10 2.706E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 17.88 1.254E+02 :INFOA : Angle MSEC to MSR1 Cauchy -0.73 :INFO : Bounds 0.203D-01 0.200D+00 0.899D+01 0.203D-01 :DIRM : MEMORY 8/8 RESCALE 4.30 RED 1.288 PRED 0.017 NEXT 0.017 COND 1.17E+00 :INFOA : Angle MSEC to MSR1 Full 24.27 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.234E-03 |PRATT|= 8.865E-03 ANGLE= 6.9 DEGREES :DIRQ : |MSR1|= 7.423E-04 |PRATT|= 5.779E-03 ANGLE= 51.7 DEGREES :DIR : |MSR1|= 1.440E-03 |PRATT|= 1.058E-02 ANGLE= 27.5 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.020 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3200149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418792 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78083540 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.769 -0.682 -5.729 0.000 partial forces :FOR003: 3.ATOM 22.990 -22.508 4.687 0.000 partial forces :FOR004: 4.ATOM 21.763 11.148 14.557 11.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.729 0.000 -0.682 partial forces :FCA003: 3.ATOM 4.687 0.000 -22.508 partial forces :FCA004: 4.ATOM 11.148 14.557 11.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.728971974 0.000000000 -0.681714471 partial forces :FGL003: 3.ATOM 4.686579810 0.000000000 -22.507637388 partial forces :FGL004: 4.ATOM 11.148253163 14.556985647 11.724048015 partial forces ------- LaVO3.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24375E+00 :EFG001: EFG = 1.99181 *10**21 V / m**2 V20 TOT/SRF= -1.13605 -0.02551 V22 TOT/SRF= 0.46201 0.00616 V22M TOT/SRF= -1.25299 -0.04708 V21 TOT/SRF= -0.42852 -0.00650 V21M TOT/SRF= -0.54863 -0.00485 1.11791 -1.25299 -0.42852 1.99181 0.00000 0.00000 -1.25299 0.19389 -0.54863 0.00000 -0.23224 0.00000 -0.42852 -0.54863 -1.31179 0.00000 0.00000 -1.75957 MAIN DIRECTIONS OF THE EFG 1.0000 0.6810 0.3763 -0.6924 1.0000 0.5222 -0.0147 -0.7785 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76681 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41584 *10**21 V / m**2 V20 TOT/SRF= 2.61646 0.00735 V22 TOT/SRF= -3.41745 -0.01248 V22M TOT/SRF= 9.29701 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92807 9.29701 0.00000 -11.41584 0.00000 0.00000 9.29701 1.90684 0.00000 0.00000 8.39461 0.00000 0.00000 0.00000 3.02123 0.00000 0.00000 3.02123 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47069 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96619 *10**21 V / m**2 V20 TOT/SRF= 3.43482 0.62775 V22 TOT/SRF= -0.70711 0.09528 V22M TOT/SRF= -0.30473 -0.07246 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69021 -0.30473 0.00000 -2.75307 0.00000 0.00000 -0.30473 -1.27599 0.00000 0.00000 -1.21312 0.00000 0.00000 0.00000 3.96619 0.00000 0.00000 3.96619 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38827 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81132 *10**21 V / m**2 V20 TOT/SRF= 1.06737 0.16535 V22 TOT/SRF= 1.30243 0.27925 V22M TOT/SRF= -0.52964 0.06379 V21 TOT/SRF= -2.82766 -0.53495 V21M TOT/SRF= -0.81784 0.01569 0.68618 -0.52964 -2.82766 3.81132 0.00000 0.00000 -0.52964 -1.91867 -0.81784 0.00000 -2.84695 0.00000 -2.82766 -0.81784 1.23250 0.00000 0.00000 -0.96437 MAIN DIRECTIONS OF THE EFG -0.8946 0.6970 -0.7955 -0.0600 1.0000 1.0000 1.0000 0.6836 -0.6517 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49394 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.391705975 -0.990427935 -5.299957153 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.838027042 -53.768206435 21.312375486 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.755086825 26.971127659 42.892276464 37.027176709 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457045E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457045E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187712E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187712E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233043E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233043E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192109E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192109E-03 :DEN : DENSITY INTEGRAL = -30184.33084570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92822 -0.92822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82709 -0.92822 -0.89887 v5,v5c,v5x -1.82709 -0.92822 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 182 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 111 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 186 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 200 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 205 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228584 -4.0226629 -4.0224865 -4.0223049 -2.1128620 :EIG00006: -2.1119445 -2.1118472 -2.1106723 -2.1008460 -2.1006080 :EIG00011: -2.0997617 -2.0995185 -2.0969255 -2.0963690 -2.0953263 :EIG00016: -2.0950240 -1.6363798 -1.6317408 -1.6276608 -1.6243839 :EIG00021: -0.7223290 -0.6818200 -0.6774760 -0.6646585 -0.6567290 :EIG00026: -0.6532296 -0.6304274 -0.6301299 -0.6256452 -0.6223991 :EIG00031: -0.6103509 -0.6081078 -0.4456915 -0.4410246 -0.4370389 :EIG00036: -0.4338007 -0.4214444 -0.4150577 -0.4123080 -0.4094885 :EIG00041: -0.4072441 -0.3813728 -0.3612996 -0.3586726 0.2400150 :EIG00046: 0.2597984 0.2707386 0.2765165 0.3163026 0.3192557 :EIG00051: 0.3225743 0.3490298 0.3503290 0.3521328 0.3617434 :EIG00056: 0.3690260 0.3768663 0.3775956 0.3837155 0.3847381 :EIG00061: 0.3890022 0.3955448 0.4069077 0.4268274 0.4323834 :EIG00066: 0.4506130 0.4594186 0.4722101 0.4788218 0.4810492 :EIG00071: 0.4988804 0.5094793 0.5147870 0.5162985 0.5196419 :EIG00076: 0.5271529 0.5412529 0.5505228 0.5530092 0.5584462 :EIG00081: 0.7171186 0.7286774 0.7309130 0.7435286 0.8044242 :EIG00086: 0.8047863 0.8208561 0.8294652 0.8368415 0.8403681 :EIG00091: 0.8506099 0.8517253 0.8999624 0.9051278 0.9069535 :EIG00096: 0.9136955 0.9151486 0.9201686 0.9217970 0.9252396 :EIG00101: 0.9291708 0.9310157 0.9320531 0.9331076 0.9341541 :EIG00106: 0.9374068 0.9387381 0.9388381 0.9394011 0.9406321 :EIG00111: 0.9432646 0.9444484 0.9454873 0.9481980 0.9486490 :EIG00116: 0.9499739 0.9514137 0.9527464 0.9547408 0.9553780 :EIG00121: 0.9561384 0.9590933 0.9596776 0.9621616 0.9711080 :EIG00126: 0.9937734 1.0072321 1.0137513 1.0160168 1.0207351 :EIG00131: 1.0486601 1.0757677 1.0830012 1.0982423 1.0992433 :EIG00136: 1.1002777 1.1064334 1.1133913 1.1190981 1.1341374 :EIG00141: 1.1368212 1.1606498 1.1944361 1.1991782 1.2131502 :EIG00146: 1.2257154 1.2283761 1.2356185 1.2441123 1.3783380 :EIG00151: 1.4538481 1.4625026 1.5237476 1.5531807 1.5910523 :EIG00156: 1.6539009 1.6833437 1.6872941 1.6936293 1.7096616 :EIG00161: 1.7201176 1.7325508 1.7492395 1.7607424 1.7721013 :EIG00166: 1.7729955 1.7886897 1.8136600 1.8147332 1.8312805 :EIG00171: 1.8375884 1.8764978 1.8909703 1.9086234 1.9132174 :EIG00176: 1.9480218 1.9627017 1.9673389 1.9979980 2.0056856 :EIG00181: 2.0506837 2.0674170 2.0757705 2.1087274 2.1123448 :EIG00186: 2.1399638 2.1451808 2.1517903 2.1595888 2.2357858 :EIG00191: 2.2456751 2.2485009 2.2676489 2.2740257 2.2902343 :EIG00196: 2.3013275 2.3063236 2.3248779 2.3275402 2.4013348 :EIG00201: 2.4089795 2.4188645 2.4373592 2.4658379 2.4814205 :EIG00206: 2.4942599 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530102 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4082 0.0330 1.9981 1.9986 1.9984 0.5209 0.4246 0.4999 0.3745 0.5883 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3482 0.1517 0.3664 2.3577 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11433 -1.22392 0.18895 -1.30329 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724308 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8848 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4584 0.3629 0.4337 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92165 9.28308 1.90299 3.01865 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40654 -0.22446 -0.75889 3.16542 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636585 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48068 -0.60799 -1.50334 1.02266 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.918980 :SUM : SUM OF EIGENVALUES = -85.012841397 :XSUM : SUM OF EIGENVALUES = -118.381634207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1008612239 Phidc= 30.4911437986 Eimp-TrlogGimp= -2.88457055105 Tr(Sigma*G)/2-Phidc= -19.3902825747 = 16.8340594352 sum_i Sigma_oo(i)*n(i)/2= 17.4429064933 *n/2= 17.5184207151 :EORB -5.70063843116 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077004860 Ry :2S 001: 2S -43.154902855 Ry :2PP001: 2P* -36.189583736 Ry :2P 001: 2P -35.667926097 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.537899143 0.313164761 -0.437336622 0.000000000 :1S 002: 1S -2844.592410595 Ry :2S 002: 2S -451.578033630 Ry :2PP002: 2P* -425.792139182 Ry :2P 002: 2P -395.426863724 Ry :3S 002: 3S -95.583419443 Ry :3PP002: 3P* -84.717434486 Ry :3P 002: 3P -78.798955882 Ry :3DD002: 3D* -59.777135305 Ry :3D 002: 3D -58.510980834 Ry :4S 002: 4S -18.288236117 Ry :4PP002: 4P* -14.291302082 Ry :4P 002: 4P -13.033392401 Ry :4DD002: 4D* -6.484635926 Ry :4D 002: 4D -6.266464641 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.412446412 31.272632733 -16.615167854 0.000000000 :1S 003: 1S -36.456915854 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.160294443 -15.828767409 -28.341824677 -25.305353879 :1S 004: 1S -36.455208156 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215211 0.000000 9866.113986 9983.329198 :RTO002: 2 491.746926 0.000000 537553.463094 538045.210020 :RTO003: 3 14.967563 0.000000 304.062659 319.030222 :RTO004: 4 14.962449 0.000000 304.064480 319.026929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2416180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5301018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227769 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418334 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91315 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3200149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418792 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000463 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000383 :DIS : CHARGE DISTANCE ( 0.0018490 for atom 1 spin 1) 0.0004019 :BIG check (qbig,qrms,qtot) 0.616D-03 0.585D-03 0.402D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51020 DISTAN 3.422E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.197E-03 % Step History 1 2.5938E-02 2.3141E-01 2.9458E-02 1.0000E+00 2 2.6670E-02 8.0738E-01 1.3030E-01 1.0000E+00 3 3.0084E-02 9.9990E+00 1.6465E-01 1.0000E+00 4 2.3560E-02 9.6288E-01 1.0043E-02 1.0000E+00 5 2.1019E-02 9.9718E-01 1.0995E-02 1.0000E+00 6 1.9862E-02 7.2965E-01 1.5588E-02 1.0000E+00 7 2.2171E-02 1.2884E+00 1.6987E-02 1.0000E+00 8 2.0268E-02 1.2884E+00 1.6693E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 148 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.156772E+00 0.000000E+00 -1.900160E-01 6.832480E+00 8.131604E+00 0.000000E+00 2 9.240122E-01 0.000000E+00 -1.958104E-01 1.033375E+00 1.880732E+00 0.000000E+00 3 2.115864E-03 0.000000E+00 -1.832470E-01 1.309053E-01 6.288659E-02 0.000000E+00 4 7.042410E-05 0.000000E+00 4.993418E-01 3.071438E-03 7.529101E-03 0.000000E+00 5 -3.540857E-06 0.000000E+00 5.066396E-01 1.133397E-04 1.308286E-04 0.000000E+00 6 -1.669144E-06 0.000000E+00 4.938506E-01 2.401500E-06 5.707078E-05 0.000000E+00 7 7.264541E-07 0.000000E+00 6.625647E-01 3.082444E-05 2.240636E-05 0.000000E+00 8 -2.893800E-09 0.000000E+00 4.896423E-01 2.181096E-05 3.007143E-06 0.000000E+00 :INFO : / 0.179D+01 0.591D+01 :INFO : Ratio Explained 4.111E-07 Expected diagonalization 7.3316E-06 2.5000E-04 :INFO : Singular value 8.642E+00 Weight 1.000E+00 Projections -4.856E-04 -2.835E-03 :INFO : Singular value 1.869E+00 Weight 1.000E+00 Projections 2.910E-03 -6.492E-05 :INFO : Singular value 6.458E-02 Weight 1.000E+00 Projections 3.099E-03 1.143E-03 :INFO : Singular value 6.990E-03 Weight 9.987E-01 Projections -2.311E-03 -3.795E-03 :INFO : Singular value 1.316E-04 Weight 2.171E-01 Projections -3.047E-04 -1.547E-03 :INFO : Singular value 5.682E-05 Weight 4.911E-02 Projections -7.220E-04 2.937E-04 :INFO : Singular value 2.231E-05 Weight 7.901E-03 Projections -4.102E-05 -6.851E-05 :INFO : Singular value 2.995E-06 Weight 1.435E-04 Projections 1.401E-03 2.220E-07 :INFOA : Angle/Mag Pratt to MSEC Cauchy 164.78 4.831E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 3.54 8.490E+00 :INFOA : Angle MSEC to MSR1 Cauchy -0.97 :INFO : Bounds 0.221D-01 0.200D+00 0.651D+01 0.221D-01 :DIRM : MEMORY 8/8 RESCALE 3.88 RED 0.752 PRED 0.017 NEXT 0.023 COND 1.08E+00 :INFOA : Angle MSEC to MSR1 Full 14.30 Limited by Atoms F by Step F :DIRP : |MSR1|= 1.018E-04 |PRATT|= 5.986E-03 ANGLE= 172.3 DEGREES :DIRQ : |MSR1|= 7.742E-05 |PRATT|= 4.382E-03 ANGLE= 117.1 DEGREES :DIR : |MSR1|= 1.279E-04 |PRATT|= 7.418E-03 ANGLE= 143.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.022 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3198803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418835 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366199 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77995950 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.777 -0.677 -5.737 0.000 partial forces :FOR003: 3.ATOM 22.981 -22.496 4.697 0.000 partial forces :FOR004: 4.ATOM 21.755 11.142 14.550 11.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.737 0.000 -0.677 partial forces :FCA003: 3.ATOM 4.697 0.000 -22.496 partial forces :FCA004: 4.ATOM 11.142 14.550 11.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.737293775 0.000000000 -0.677263174 partial forces :FGL003: 3.ATOM 4.697207632 0.000000000 -22.495573702 partial forces :FGL004: 4.ATOM 11.142360250 14.550451787 11.721822830 partial forces ------- LaVO3.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99215 *10**21 V / m**2 V20 TOT/SRF= -1.13621 -0.02551 V22 TOT/SRF= 0.46208 0.00616 V22M TOT/SRF= -1.25322 -0.04709 V21 TOT/SRF= -0.42858 -0.00650 V21M TOT/SRF= -0.54869 -0.00485 1.11808 -1.25322 -0.42858 1.99215 0.00000 0.00000 -1.25322 0.19391 -0.54869 0.00000 -0.23233 0.00000 -0.42858 -0.54869 -1.31198 0.00000 0.00000 -1.75982 MAIN DIRECTIONS OF THE EFG 1.0000 0.6810 0.3763 -0.6924 1.0000 0.5222 -0.0147 -0.7785 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76676 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41587 *10**21 V / m**2 V20 TOT/SRF= 2.61648 0.00735 V22 TOT/SRF= -3.41746 -0.01248 V22M TOT/SRF= 9.29703 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92809 9.29703 0.00000 -11.41587 0.00000 0.00000 9.29703 1.90683 0.00000 0.00000 8.39461 0.00000 0.00000 0.00000 3.02125 0.00000 0.00000 3.02125 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47069 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96600 *10**21 V / m**2 V20 TOT/SRF= 3.43466 0.62774 V22 TOT/SRF= -0.70717 0.09528 V22M TOT/SRF= -0.30476 -0.07246 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69016 -0.30476 0.00000 -2.75304 0.00000 0.00000 -0.30476 -1.27583 0.00000 0.00000 -1.21296 0.00000 0.00000 0.00000 3.96600 0.00000 0.00000 3.96600 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38832 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81114 *10**21 V / m**2 V20 TOT/SRF= 1.06733 0.16534 V22 TOT/SRF= 1.30235 0.27924 V22M TOT/SRF= -0.52967 0.06379 V21 TOT/SRF= -2.82752 -0.53494 V21M TOT/SRF= -0.81788 0.01569 0.68613 -0.52967 -2.82752 3.81114 0.00000 0.00000 -0.52967 -1.91858 -0.81788 0.00000 -2.84690 0.00000 -2.82752 -0.81788 1.23245 0.00000 0.00000 -0.96424 MAIN DIRECTIONS OF THE EFG -0.8946 0.6970 -0.7955 -0.0600 1.0000 1.0000 1.0000 0.6836 -0.6517 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49399 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.388566388 -0.977065559 -5.299244344 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.833025133 -53.762636902 21.312852211 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.750324131 26.969110490 42.888803112 37.024597574 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457051E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457051E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187696E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187696E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233033E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233033E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192104E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192104E-03 :DEN : DENSITY INTEGRAL = -30184.33043219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92822 -0.92822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82709 -0.92822 -0.89887 v5,v5c,v5x -1.82709 -0.92822 -0.89887 :VZERY:v0,v0c,v0x -1.22122 -0.29033 -0.93089 v5,v5c,v5x -1.22122 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87918 -0.96769 -0.91149 v5,v5c,v5x -1.87918 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 183 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 172 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 187 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 92 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228496 -4.0226541 -4.0224778 -4.0222962 -2.1128551 :EIG00006: -2.1119376 -2.1118402 -2.1106653 -2.1008375 -2.1005995 :EIG00011: -2.0997532 -2.0995100 -2.0969163 -2.0963599 -2.0953171 :EIG00016: -2.0950148 -1.6363846 -1.6317456 -1.6276656 -1.6243887 :EIG00021: -0.7223288 -0.6818199 -0.6774761 -0.6646587 -0.6567297 :EIG00026: -0.6532300 -0.6304264 -0.6301289 -0.6256454 -0.6223979 :EIG00031: -0.6103507 -0.6081061 -0.4456953 -0.4410287 -0.4370432 :EIG00036: -0.4338050 -0.4214489 -0.4150618 -0.4123121 -0.4094927 :EIG00041: -0.4072479 -0.3813759 -0.3613027 -0.3586757 0.2400163 :EIG00046: 0.2598004 0.2707391 0.2765173 0.3163049 0.3192591 :EIG00051: 0.3225777 0.3490306 0.3503292 0.3521337 0.3617441 :EIG00056: 0.3690261 0.3768662 0.3775961 0.3837163 0.3847389 :EIG00061: 0.3890030 0.3955451 0.4069079 0.4268270 0.4323840 :EIG00066: 0.4506128 0.4594183 0.4722100 0.4788210 0.4810494 :EIG00071: 0.4988800 0.5094793 0.5147869 0.5162999 0.5196436 :EIG00076: 0.5271540 0.5412536 0.5505237 0.5530101 0.5584474 :EIG00081: 0.7171228 0.7286827 0.7309182 0.7435343 0.8044292 :EIG00086: 0.8047915 0.8208605 0.8294712 0.8368476 0.8403741 :EIG00091: 0.8506139 0.8517307 0.8999664 0.9051344 0.9069575 :EIG00096: 0.9136928 0.9151468 0.9201636 0.9217927 0.9252349 :EIG00101: 0.9291679 0.9310131 0.9320516 0.9331029 0.9341492 :EIG00106: 0.9374020 0.9387339 0.9388337 0.9393965 0.9406272 :EIG00111: 0.9432617 0.9444439 0.9454825 0.9481932 0.9486445 :EIG00116: 0.9499690 0.9514091 0.9527413 0.9547361 0.9553731 :EIG00121: 0.9561336 0.9590888 0.9596728 0.9621567 0.9711038 :EIG00126: 0.9937698 1.0072368 1.0137483 1.0160136 1.0207326 :EIG00131: 1.0486564 1.0757690 1.0829997 1.0982435 1.0992440 :EIG00136: 1.1002780 1.1064323 1.1133900 1.1190959 1.1341391 :EIG00141: 1.1368213 1.1606480 1.1944321 1.1991740 1.2131475 :EIG00146: 1.2257127 1.2283734 1.2356157 1.2441085 1.3783365 :EIG00151: 1.4538462 1.4625002 1.5237456 1.5531789 1.5910504 :EIG00156: 1.6539013 1.6833425 1.6872924 1.6936272 1.7096609 :EIG00161: 1.7201172 1.7325486 1.7492373 1.7607421 1.7721022 :EIG00166: 1.7729947 1.7886891 1.8136583 1.8147319 1.8312797 :EIG00171: 1.8375873 1.8764963 1.8909690 1.9086220 1.9132169 :EIG00176: 1.9480198 1.9627007 1.9673376 1.9979962 2.0056839 :EIG00181: 2.0506829 2.0674159 2.0757684 2.1087265 2.1123446 :EIG00186: 2.1399609 2.1451801 2.1517892 2.1595873 2.2357834 :EIG00191: 2.2456727 2.2484989 2.2676472 2.2740236 2.2902324 :EIG00196: 2.3013257 2.3063217 2.3248761 2.3275380 2.4013332 :EIG00201: 2.4089782 2.4188630 2.4373581 2.4658354 2.4814193 :EIG00206: 2.4942585 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530067 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4082 0.0330 1.9981 1.9986 1.9984 0.5209 0.4245 0.4999 0.3745 0.5883 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3484 0.1517 0.3663 2.3577 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11423 -1.22380 0.18898 -1.30321 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92162 9.28304 1.90303 3.01859 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641834 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3937 3.8931 0.4085 0.0114 0.6075 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40644 -0.22447 -0.75877 3.16521 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636570 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6844 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48061 -0.60800 -1.50322 1.02260 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.918871 :SUM : SUM OF EIGENVALUES = -85.012691190 :XSUM : SUM OF EIGENVALUES = -118.381295552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1008612239 Phidc= 30.4911437986 Eimp-TrlogGimp= -2.88457055105 Tr(Sigma*G)/2-Phidc= -19.3902825747 = 16.8340594352 sum_i Sigma_oo(i)*n(i)/2= 17.4429064933 *n/2= 17.5184207151 :EORB -5.70063843116 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076996243 Ry :2S 001: 2S -43.154892432 Ry :2PP001: 2P* -36.189573497 Ry :2P 001: 2P -35.667915846 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.530907084 0.301489366 -0.436997133 0.000000000 :1S 002: 1S -2844.592418163 Ry :2S 002: 2S -451.578040870 Ry :2PP002: 2P* -425.792146491 Ry :2P 002: 2P -395.426871009 Ry :3S 002: 3S -95.583426021 Ry :3PP002: 3P* -84.717441098 Ry :3P 002: 3P -78.798962456 Ry :3DD002: 3D* -59.777141976 Ry :3D 002: 3D -58.510987492 Ry :4S 002: 4S -18.288241797 Ry :4PP002: 4P* -14.291307731 Ry :4P 002: 4P -13.033398004 Ry :4DD002: 4D* -6.484641449 Ry :4D 002: 4D -6.266470149 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.410232812 31.269598983 -16.616159823 0.000000000 :1S 003: 1S -36.456913885 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.157396974 -15.827366224 -28.339635023 -25.303969865 :1S 004: 1S -36.455200902 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215105 0.000000 9866.114008 9983.329112 :RTO002: 2 491.755041 0.000000 537553.463294 538045.218336 :RTO003: 3 14.967572 0.000000 304.062657 319.030229 :RTO004: 4 14.962350 0.000000 304.064476 319.026826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2416834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5300666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228748 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418335 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91334 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3198803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418835 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366199 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000428 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000517 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000588 :DIS : CHARGE DISTANCE ( 0.0018964 for atom 1 spin 1) 0.0004217 :BIG check (qbig,qrms,qtot) 0.632D-03 0.601D-03 0.422D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51018 DISTAN 3.416E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.229E-03 % Step History 1 2.6670E-02 8.0738E-01 1.3030E-01 1.0000E+00 2 3.0084E-02 9.9990E+00 1.6465E-01 1.0000E+00 3 2.3560E-02 9.6288E-01 1.0043E-02 1.0000E+00 4 2.1019E-02 9.9718E-01 1.0995E-02 1.0000E+00 5 1.9862E-02 7.2965E-01 1.5588E-02 1.0000E+00 6 2.2171E-02 1.2884E+00 1.6987E-02 1.0000E+00 7 2.0268E-02 7.5191E-01 1.6693E-02 1.0000E+00 8 2.2061E-02 7.5191E-01 2.3051E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 149 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 1.661308E+00 0.000000E+00 -1.769233E-01 6.045053E+00 7.661733E+00 0.000000E+00 2 7.479803E-01 0.000000E+00 -1.649113E-01 1.316543E+00 2.062567E+00 0.000000E+00 3 1.806163E-02 0.000000E+00 4.743767E-01 6.114765E-01 6.911863E-01 0.000000E+00 4 -9.055721E-06 4.769022E-05 4.799703E-01 2.628727E-02 8.273804E-03 0.000000E+00 5 -9.055721E-06 -4.769022E-05 4.654565E-01 5.817334E-04 3.505483E-03 0.000000E+00 6 5.045984E-06 0.000000E+00 7.170033E-01 3.982380E-05 5.156706E-05 0.000000E+00 7 7.164313E-08 7.653954E-08 4.550033E-01 3.109851E-06 3.989790E-06 0.000000E+00 8 7.164313E-08 -7.653954E-08 1.773615E-01 1.612327E-05 1.567479E-05 0.000000E+00 :INFO : / 0.193D+01 0.364D+01 :INFO : Ratio Explained 2.436E-07 Expected diagonalization 9.7626E-01 2.5000E-04 :INFO : Singular value 7.940E+00 Weight 1.000E+00 Projections 1.907E-03 -2.889E-03 :INFO : Singular value 2.060E+00 Weight 1.000E+00 Projections 2.900E-03 -5.975E-04 :INFO : Singular value 6.920E-01 Weight 1.000E+00 Projections -1.829E-03 -3.776E-04 :INFO : Singular value 1.123E-02 Weight 9.995E-01 Projections -1.695E-03 -2.206E-03 :INFO : Singular value 2.501E-03 Weight 9.901E-01 Projections -1.813E-04 -2.495E-03 :INFO : Singular value 5.164E-05 Weight 4.091E-02 Projections -1.249E-04 -1.516E-04 :INFO : Singular value 1.570E-05 Weight 3.929E-03 Projections 1.279E-03 5.783E-05 :INFO : Singular value 3.962E-06 Weight 2.511E-04 Projections 1.153E-04 -2.329E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 18.55 1.953E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 1.74 4.849E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.95 :INFO : Bounds 0.229D-01 0.200D+00 0.680D+01 0.229D-01 :DIRM : MEMORY 8/8 RESCALE 3.64 RED 1.009 PRED 0.023 NEXT 0.022 COND 9.92E-01 :INFOA : Angle MSEC to MSR1 Full 2.64 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.448E-04 |PRATT|= 5.606E-03 ANGLE= 5.9 DEGREES :DIRQ : |MSR1|= 1.553E-04 |PRATT|= 4.496E-03 ANGLE= 43.0 DEGREES :DIR : |MSR1|= 2.899E-04 |PRATT|= 7.187E-03 ANGLE= 25.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.023 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3202209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320293 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228231 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418709 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366107 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78003729 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.776 -0.676 -5.736 0.000 partial forces :FOR003: 3.ATOM 22.978 -22.493 4.697 0.000 partial forces :FOR004: 4.ATOM 21.753 11.142 14.549 11.721 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.736 0.000 -0.676 partial forces :FCA003: 3.ATOM 4.697 0.000 -22.493 partial forces :FCA004: 4.ATOM 11.142 14.549 11.721 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.736241477 0.000000000 -0.675576193 partial forces :FGL003: 3.ATOM 4.696692388 0.000000000 -22.493037919 partial forces :FGL004: 4.ATOM 11.141744266 14.549168089 11.720627709 partial forces ------- LaVO3.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24375E+00 :EFG001: EFG = 1.99232 *10**21 V / m**2 V20 TOT/SRF= -1.13630 -0.02551 V22 TOT/SRF= 0.46209 0.00616 V22M TOT/SRF= -1.25334 -0.04709 V21 TOT/SRF= -0.42862 -0.00650 V21M TOT/SRF= -0.54871 -0.00485 1.11814 -1.25334 -0.42862 1.99232 0.00000 0.00000 -1.25334 0.19395 -0.54871 0.00000 -0.23236 0.00000 -0.42862 -0.54871 -1.31209 0.00000 0.00000 -1.75996 MAIN DIRECTIONS OF THE EFG 1.0000 0.6810 0.3763 -0.6924 1.0000 0.5222 -0.0147 -0.7785 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76675 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28852E+00 :EFG002: EFG = -11.41576 *10**21 V / m**2 V20 TOT/SRF= 2.61643 0.00735 V22 TOT/SRF= -3.41742 -0.01248 V22M TOT/SRF= 9.29696 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92802 9.29696 0.00000 -11.41576 0.00000 0.00000 9.29696 1.90682 0.00000 0.00000 8.39456 0.00000 0.00000 0.00000 3.02119 0.00000 0.00000 3.02119 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47070 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71650E+00 :EFG003: EFG = 3.96634 *10**21 V / m**2 V20 TOT/SRF= 3.43495 0.62776 V22 TOT/SRF= -0.70717 0.09528 V22M TOT/SRF= -0.30477 -0.07246 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69034 -0.30477 0.00000 -2.75322 0.00000 0.00000 -0.30477 -1.27600 0.00000 0.00000 -1.21312 0.00000 0.00000 0.00000 3.96634 0.00000 0.00000 3.96634 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38829 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72285E+00 :EFG004: EFG = 3.81149 *10**21 V / m**2 V20 TOT/SRF= 1.06740 0.16535 V22 TOT/SRF= 1.30247 0.27925 V22M TOT/SRF= -0.52967 0.06379 V21 TOT/SRF= -2.82780 -0.53496 V21M TOT/SRF= -0.81786 0.01569 0.68621 -0.52967 -2.82780 3.81149 0.00000 0.00000 -0.52967 -1.91874 -0.81786 0.00000 -2.84707 0.00000 -2.82780 -0.81786 1.23252 0.00000 0.00000 -0.96442 MAIN DIRECTIONS OF THE EFG -0.8946 0.6970 -0.7955 -0.0600 1.0000 1.0000 1.0000 0.6836 -0.6517 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49394 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.438110667 -0.961664622 -5.352405888 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.836913737 -53.765185843 21.316974032 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.755648189 26.970837768 42.893004908 37.027495455 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457052E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457052E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187757E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187757E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233135E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5233135E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192197E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192197E-03 :DEN : DENSITY INTEGRAL = -30184.32971019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92823 -0.92823 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29034 -0.29034 :VZERO:v0,v0c,v0x -1.82710 -0.92823 -0.89887 v5,v5c,v5x -1.82710 -0.92823 -0.89887 :VZERY:v0,v0c,v0x -1.22123 -0.29034 -0.93089 v5,v5c,v5x -1.22123 -0.29034 -0.93089 :VZERX:v0,v0c,v0x -1.87919 -0.96770 -0.91149 v5,v5c,v5x -1.87919 -0.96770 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1639 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 182 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 185 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 190 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 98 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 203 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 203 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228742 -4.0226788 -4.0225024 -4.0223208 -2.1128786 :EIG00006: -2.1119610 -2.1118637 -2.1106889 -2.1008603 -2.1006224 :EIG00011: -2.0997760 -2.0995330 -2.0969387 -2.0963823 -2.0953395 :EIG00016: -2.0950372 -1.6363770 -1.6317380 -1.6276580 -1.6243811 :EIG00021: -0.7223243 -0.6818173 -0.6774735 -0.6646555 -0.6567279 :EIG00026: -0.6532278 -0.6304229 -0.6301257 -0.6256441 -0.6223948 :EIG00031: -0.6103499 -0.6081030 -0.4456878 -0.4410213 -0.4370357 :EIG00036: -0.4337975 -0.4214408 -0.4150546 -0.4123046 -0.4094856 :EIG00041: -0.4072412 -0.3813694 -0.3612963 -0.3586691 0.2400164 :EIG00046: 0.2598006 0.2707424 0.2765146 0.3163000 0.3192560 :EIG00051: 0.3225745 0.3490335 0.3503322 0.3521370 0.3617464 :EIG00056: 0.3690276 0.3768671 0.3775969 0.3837172 0.3847405 :EIG00061: 0.3890050 0.3955474 0.4069113 0.4268265 0.4323824 :EIG00066: 0.4506145 0.4594210 0.4722129 0.4788228 0.4810527 :EIG00071: 0.4988827 0.5094823 0.5147894 0.5163029 0.5196463 :EIG00076: 0.5271577 0.5412569 0.5505262 0.5530120 0.5584494 :EIG00081: 0.7171096 0.7286689 0.7309046 0.7435196 0.8044156 :EIG00086: 0.8047772 0.8208462 0.8294566 0.8368317 0.8403585 :EIG00091: 0.8506006 0.8517166 0.8999549 0.9051178 0.9069455 :EIG00096: 0.9136967 0.9151480 0.9201702 0.9217978 0.9252412 :EIG00101: 0.9291703 0.9310148 0.9320510 0.9331088 0.9341554 :EIG00106: 0.9374080 0.9387388 0.9388388 0.9394020 0.9406337 :EIG00111: 0.9432636 0.9444491 0.9454882 0.9481990 0.9486499 :EIG00116: 0.9499752 0.9514148 0.9527476 0.9547421 0.9553790 :EIG00121: 0.9561395 0.9590942 0.9596792 0.9621630 0.9711104 :EIG00126: 0.9937756 1.0072232 1.0137541 1.0160200 1.0207384 :EIG00131: 1.0486641 1.0757637 1.0830031 1.0982404 1.0992423 :EIG00136: 1.1002770 1.1064348 1.1133923 1.1191010 1.1341336 :EIG00141: 1.1368207 1.1606510 1.1944400 1.1991822 1.2131544 :EIG00146: 1.2257195 1.2283796 1.2356222 1.2441162 1.3783413 :EIG00151: 1.4538513 1.4625065 1.5237512 1.5531838 1.5910554 :EIG00156: 1.6539008 1.6833460 1.6872982 1.6936326 1.7096631 :EIG00161: 1.7201188 1.7325544 1.7492430 1.7607445 1.7721028 :EIG00166: 1.7729974 1.7886912 1.8136629 1.8147360 1.8312818 :EIG00171: 1.8375904 1.8764997 1.8909722 1.9086252 1.9132183 :EIG00176: 1.9480245 1.9627035 1.9673414 1.9980016 2.0056886 :EIG00181: 2.0506857 2.0674184 2.0757732 2.1087284 2.1123453 :EIG00186: 2.1399673 2.1451812 2.1517913 2.1595905 2.2357887 :EIG00191: 2.2456777 2.2485036 2.2676512 2.2740283 2.2902373 :EIG00196: 2.3013304 2.3063263 2.3248812 2.3275437 2.4013372 :EIG00201: 2.4089820 2.4188671 2.4373614 2.4658416 2.4814236 :EIG00206: 2.4942629 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4083 0.0330 1.9981 1.9986 1.9984 0.5209 0.4246 0.4999 0.3745 0.5884 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3485 0.1517 0.3664 2.3578 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11416 -1.22378 0.18906 -1.30322 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724312 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2438 0.3786 0.1607 1.7512 1.7468 1.7458 0.0657 0.0829 0.0706 0.0777 0.0817 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: 1.8849 -1.6210 4.9492 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92162 9.28309 1.90312 3.01849 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641842 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3936 3.8931 0.4085 0.0114 0.6075 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40669 -0.22445 -0.75910 3.16579 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636587 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3883 3.8930 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48075 -0.60798 -1.50348 1.02273 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.919164 :SUM : SUM OF EIGENVALUES = -85.012913916 :XSUM : SUM OF EIGENVALUES = -118.381780237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1008612239 Phidc= 30.4911437986 Eimp-TrlogGimp= -2.88457055105 Tr(Sigma*G)/2-Phidc= -19.3902825747 = 16.8340594352 sum_i Sigma_oo(i)*n(i)/2= 17.4429064933 *n/2= 17.5184207151 :EORB -5.70063843116 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077022347 Ry :2S 001: 2S -43.154923924 Ry :2PP001: 2P* -36.189604489 Ry :2P 001: 2P -35.667946871 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.484944153 0.289206074 -0.389269416 0.000000000 :1S 002: 1S -2844.592412725 Ry :2S 002: 2S -451.578035636 Ry :2PP002: 2P* -425.792141222 Ry :2P 002: 2P -395.426865752 Ry :3S 002: 3S -95.583420978 Ry :3PP002: 3P* -84.717436047 Ry :3P 002: 3P -78.798957409 Ry :3DD002: 3D* -59.777136915 Ry :3D 002: 3D -58.510982433 Ry :4S 002: 4S -18.288236381 Ry :4PP002: 4P* -14.291302268 Ry :4P 002: 4P -13.033392486 Ry :4DD002: 4D* -6.484635788 Ry :4D 002: 4D -6.266464467 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.415514805 31.275776615 -16.615790263 0.000000000 :1S 003: 1S -36.456921255 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.164153485 -15.830391021 -28.344838818 -25.307239372 :1S 004: 1S -36.455201370 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215523 0.000000 9866.113948 9983.329470 :RTO002: 2 491.758813 0.000000 537553.463347 538045.222161 :RTO003: 3 14.967628 0.000000 304.062662 319.030290 :RTO004: 4 14.962598 0.000000 304.064477 319.027075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2415946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5301729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7227815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418422 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365866 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91347 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3202209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320293 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228231 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418709 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366107 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000294 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000457 :DIS : CHARGE DISTANCE ( 0.0017492 for atom 1 spin 1) 0.0003801 :BIG check (qbig,qrms,qtot) 0.583D-03 0.554D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51024 DISTAN 3.205E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.134E-03 % Step History 1 3.0084E-02 9.9990E+00 1.6465E-01 1.0000E+00 2 2.3560E-02 9.6288E-01 1.0043E-02 1.0000E+00 3 2.1019E-02 9.9718E-01 1.0995E-02 1.0000E+00 4 1.9862E-02 7.2965E-01 1.5588E-02 1.0000E+00 5 2.2171E-02 1.2884E+00 1.6987E-02 1.0000E+00 6 2.0268E-02 7.5191E-01 1.6693E-02 1.0000E+00 7 2.2061E-02 1.0088E+00 2.3051E-02 1.0000E+00 8 2.2872E-02 1.0088E+00 2.2074E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 150 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.686513E+00 0.000000E+00 -2.053739E-01 7.409608E+00 1.010498E+01 0.000000E+00 2 3.795191E-01 0.000000E+00 4.662283E-01 4.488567E-01 8.308073E-01 0.000000E+00 3 2.000773E-03 0.000000E+00 4.696160E-01 1.079123E-01 1.001039E-01 0.000000E+00 4 2.887947E-05 1.098873E-04 4.599620E-01 2.555126E-02 2.711975E-02 0.000000E+00 5 2.887947E-05 -1.098873E-04 5.846851E-01 7.708973E-03 3.821479E-03 0.000000E+00 6 -2.795618E-05 0.000000E+00 4.538866E-01 3.346221E-04 1.208538E-03 0.000000E+00 7 1.420930E-06 0.000000E+00 3.992856E-01 2.127081E-05 2.103625E-05 0.000000E+00 8 6.971517E-08 0.000000E+00 4.397746E-01 7.147495E-06 6.701167E-06 0.000000E+00 :INFO : / 0.195D+01 0.276D+01 :INFO : Ratio Explained 2.746E-07 Expected diagonalization 8.3000E-06 2.5000E-04 :INFO : Singular value 1.026E+01 Weight 1.000E+00 Projections 4.652E-03 -2.276E-03 :INFO : Singular value 8.308E-01 Weight 1.000E+00 Projections -1.189E-03 -3.057E-04 :INFO : Singular value 1.031E-01 Weight 1.000E+00 Projections -1.090E-03 -1.251E-03 :INFO : Singular value 2.794E-02 Weight 9.999E-01 Projections -4.332E-04 -2.439E-03 :INFO : Singular value 4.622E-03 Weight 9.971E-01 Projections -1.818E-04 -3.466E-03 :INFO : Singular value 9.485E-04 Weight 9.350E-01 Projections 1.699E-04 4.979E-04 :INFO : Singular value 2.071E-05 Weight 6.813E-03 Projections 5.951E-04 8.535E-05 :INFO : Singular value 6.658E-06 Weight 7.088E-04 Projections 4.537E-04 2.693E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 153.23 1.838E+01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 169.19 1.034E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.95 :INFO : Bounds 0.240D-01 0.200D+00 0.716D+01 0.240D-01 :DIRM : MEMORY 8/8 RESCALE 3.21 RED 0.931 PRED 0.022 NEXT 0.021 COND 1.28E+00 :INFOA : Angle MSEC to MSR1 Full 1.04 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.724E-04 |PRATT|= 4.640E-03 ANGLE= 173.4 DEGREES :DIRQ : |MSR1|= 1.929E-04 |PRATT|= 4.149E-03 ANGLE= 138.2 DEGREES :DIR : |MSR1|= 3.338E-04 |PRATT|= 6.224E-03 ANGLE= 153.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.024 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3198075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228388 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418863 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77983177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.781 -0.672 -5.742 0.000 partial forces :FOR003: 3.ATOM 22.976 -22.489 4.701 0.000 partial forces :FOR004: 4.ATOM 21.751 11.140 14.548 11.720 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.742 0.000 -0.672 partial forces :FCA003: 3.ATOM 4.701 0.000 -22.489 partial forces :FCA004: 4.ATOM 11.140 14.548 11.720 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.741675304 0.000000000 -0.672458548 partial forces :FGL003: 3.ATOM 4.701183769 0.000000000 -22.489409228 partial forces :FGL004: 4.ATOM 11.140446747 14.548166090 11.720256083 partial forces ------- LaVO3.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24376E+00 :EFG001: EFG = 1.99208 *10**21 V / m**2 V20 TOT/SRF= -1.13618 -0.02551 V22 TOT/SRF= 0.46206 0.00616 V22M TOT/SRF= -1.25318 -0.04709 V21 TOT/SRF= -0.42856 -0.00650 V21M TOT/SRF= -0.54868 -0.00485 1.11804 -1.25318 -0.42856 1.99208 0.00000 0.00000 -1.25318 0.19392 -0.54868 0.00000 -0.23230 0.00000 -0.42856 -0.54868 -1.31195 0.00000 0.00000 -1.75978 MAIN DIRECTIONS OF THE EFG 1.0000 0.6810 0.3763 -0.6924 1.0000 0.5222 -0.0147 -0.7785 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76678 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28851E+00 :EFG002: EFG = -11.41588 *10**21 V / m**2 V20 TOT/SRF= 2.61648 0.00735 V22 TOT/SRF= -3.41747 -0.01249 V22M TOT/SRF= 9.29705 0.02775 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92809 9.29705 0.00000 -11.41588 0.00000 0.00000 9.29705 1.90685 0.00000 0.00000 8.39464 0.00000 0.00000 0.00000 3.02125 0.00000 0.00000 3.02125 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47069 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71649E+00 :EFG003: EFG = 3.96593 *10**21 V / m**2 V20 TOT/SRF= 3.43459 0.62774 V22 TOT/SRF= -0.70716 0.09528 V22M TOT/SRF= -0.30475 -0.07246 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69012 -0.30475 0.00000 -2.75299 0.00000 0.00000 -0.30475 -1.27581 0.00000 0.00000 -1.21293 0.00000 0.00000 0.00000 3.96593 0.00000 0.00000 3.96593 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2063 0.0000 0.2063 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38832 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72284E+00 :EFG004: EFG = 3.81105 *10**21 V / m**2 V20 TOT/SRF= 1.06732 0.16534 V22 TOT/SRF= 1.30232 0.27924 V22M TOT/SRF= -0.52967 0.06379 V21 TOT/SRF= -2.82746 -0.53494 V21M TOT/SRF= -0.81788 0.01569 0.68610 -0.52967 -2.82746 3.81105 0.00000 0.00000 -0.52967 -1.91854 -0.81788 0.00000 -2.84686 0.00000 -2.82746 -0.81788 1.23243 0.00000 0.00000 -0.96419 MAIN DIRECTIONS OF THE EFG -0.8946 0.6970 -0.7955 -0.0600 1.0000 1.0000 1.0000 0.6836 -0.6517 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49400 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 5.374836158 -0.995502309 -5.281840483 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.836170257 -53.766550608 21.311513923 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.752507938 26.970128700 42.890266993 37.025861335 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457048E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457048E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187666E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6187666E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232997E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5232997E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192075E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5192075E-03 :DEN : DENSITY INTEGRAL = -30184.33116746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92822 -0.92822 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29033 -0.29033 :VZERO:v0,v0c,v0x -1.82708 -0.92822 -0.89887 v5,v5c,v5x -1.82708 -0.92822 -0.89887 :VZERY:v0,v0c,v0x -1.22121 -0.29033 -0.93089 v5,v5c,v5x -1.22121 -0.29033 -0.93089 :VZERX:v0,v0c,v0x -1.87917 -0.96769 -0.91149 v5,v5c,v5x -1.87917 -0.96769 -0.91149 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0726 E(BOTTOM)= -4.320 E(TOP)= -3.825 2 3 181 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1638 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 175 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 112 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6677 E(BOTTOM)= -2.206 E(TOP)= -1.130 4 5 184 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3549 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 200 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.386 E(TOP)= -200.000 2 -1 95 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 202 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0228424 -4.0226469 -4.0224706 -4.0222889 -2.1128483 :EIG00006: -2.1119308 -2.1118334 -2.1106585 -2.1008308 -2.1005929 :EIG00011: -2.0997465 -2.0995033 -2.0969098 -2.0963533 -2.0953106 :EIG00016: -2.0950082 -1.6363853 -1.6317463 -1.6276664 -1.6243894 :EIG00021: -0.7223317 -0.6818219 -0.6774779 -0.6646608 -0.6567307 :EIG00026: -0.6532314 -0.6304294 -0.6301318 -0.6256466 -0.6224008 :EIG00031: -0.6103519 -0.6081095 -0.4456967 -0.4410299 -0.4370443 :EIG00036: -0.4338061 -0.4214501 -0.4150628 -0.4123133 -0.4094937 :EIG00041: -0.4072490 -0.3813775 -0.3613042 -0.3586772 0.2400149 :EIG00046: 0.2597986 0.2707368 0.2765177 0.3163055 0.3192581 :EIG00051: 0.3225768 0.3490282 0.3503271 0.3521309 0.3617421 :EIG00056: 0.3690249 0.3768654 0.3775948 0.3837149 0.3847371 :EIG00061: 0.3890009 0.3955432 0.4069055 0.4268270 0.4323838 :EIG00066: 0.4506115 0.4594166 0.4722080 0.4788200 0.4810469 :EIG00071: 0.4988783 0.5094771 0.5147851 0.5162969 0.5196405 :EIG00076: 0.5271508 0.5412508 0.5505212 0.5530078 0.5584450 :EIG00081: 0.7171266 0.7286867 0.7309221 0.7435385 0.8044332 :EIG00086: 0.8047954 0.8208646 0.8294751 0.8368521 0.8403785 :EIG00091: 0.8506178 0.8517345 0.8999697 0.9051389 0.9069613 :EIG00096: 0.9136926 0.9151476 0.9201637 0.9217931 0.9252349 :EIG00101: 0.9291687 0.9310141 0.9320530 0.9331031 0.9341494 :EIG00106: 0.9374022 0.9387342 0.9388342 0.9393968 0.9406273 :EIG00111: 0.9432629 0.9444444 0.9454829 0.9481935 0.9486448 :EIG00116: 0.9499691 0.9514093 0.9527416 0.9547362 0.9553734 :EIG00121: 0.9561338 0.9590891 0.9596728 0.9621568 0.9711032 :EIG00126: 0.9937692 1.0072406 1.0137471 1.0160123 1.0207312 :EIG00131: 1.0486548 1.0757708 1.0829988 1.0982443 1.0992443 :EIG00136: 1.1002782 1.1064316 1.1133896 1.1190946 1.1341408 :EIG00141: 1.1368214 1.1606476 1.1944306 1.1991725 1.2131456 :EIG00146: 1.2257108 1.2283717 1.2356140 1.2441070 1.3783348 :EIG00151: 1.4538446 1.4624985 1.5237439 1.5531774 1.5910488 :EIG00156: 1.6539012 1.6833414 1.6872904 1.6936256 1.7096600 :EIG00161: 1.7201164 1.7325469 1.7492358 1.7607409 1.7721010 :EIG00166: 1.7729936 1.7886883 1.8136569 1.8147304 1.8312788 :EIG00171: 1.8375863 1.8764954 1.8909680 1.9086212 1.9132162 :EIG00176: 1.9480186 1.9626998 1.9673364 1.9979946 2.0056825 :EIG00181: 2.0506820 2.0674152 2.0757672 2.1087260 2.1123444 :EIG00186: 2.1399595 2.1451800 2.1517887 2.1595867 2.2357822 :EIG00191: 2.2456716 2.2484978 2.2676462 2.2740224 2.2902310 :EIG00196: 2.3013244 2.3063205 2.3248745 2.3275364 2.4013321 :EIG00201: 2.4089770 2.4188618 2.4373570 2.4658338 2.4814178 :EIG00206: 2.4942571 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.530030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4082 0.0330 1.9981 1.9986 1.9984 0.5209 0.4245 0.4999 0.3745 0.5883 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9855 5.8434 -2.0888 0.0505 -0.5893 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3482 0.1517 0.3664 2.3576 0.6602 0.0280 0.3998 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11427 -1.22381 0.18891 -1.30318 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3786 0.1607 1.7513 1.7468 1.7458 0.0657 0.0829 0.0707 0.0777 0.0817 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: 1.8849 -1.6210 4.9493 -0.4329 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4553 0.2946 0.4584 0.3629 0.4337 0.1554 0.4315 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92163 9.28302 1.90296 3.01868 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641834 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9347 0.0167 0.0040 1.3373 1.3161 1.2813 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6697 -0.6237 0.0416 -0.7082 0.0053 -1.2454 0.0014 -1.6364 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: 0.0155 0.3935 3.8931 0.4085 0.0114 0.6076 0.0026 0.5935 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40638 -0.22447 -0.75868 3.16506 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636592 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9308 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7251 0.0049 -1.2848 0.0013 -1.6819 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3881 3.8931 0.4116 0.0114 0.6099 0.0026 0.5973 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48059 -0.60801 -1.50316 1.02257 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.918790 :SUM : SUM OF EIGENVALUES = -85.012718951 :XSUM : SUM OF EIGENVALUES = -118.381345083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1008612239 Phidc= 30.4911437986 Eimp-TrlogGimp= -2.88457055105 Tr(Sigma*G)/2-Phidc= -19.3902825747 = 16.8340594352 sum_i Sigma_oo(i)*n(i)/2= 17.4429064933 *n/2= 17.5184207151 :EORB -5.70063843116 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.076987680 Ry :2S 001: 2S -43.154882508 Ry :2PP001: 2P* -36.189563677 Ry :2P 001: 2P -35.667906019 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.553922001 0.317263670 -0.454063153 0.000000000 :1S 002: 1S -2844.592414741 Ry :2S 002: 2S -451.578037573 Ry :2PP002: 2P* -425.792143149 Ry :2P 002: 2P -395.426867681 Ry :3S 002: 3S -95.583423291 Ry :3PP002: 3P* -84.717438338 Ry :3P 002: 3P -78.798959735 Ry :3DD002: 3D* -59.777139158 Ry :3D 002: 3D -58.510984687 Ry :4S 002: 4S -18.288240364 Ry :4PP002: 4P* -14.291306367 Ry :4P 002: 4P -13.033396733 Ry :4DD002: 4D* -6.484640360 Ry :4D 002: 4D -6.266469091 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.409282134 31.268587059 -16.616038174 0.000000000 :1S 003: 1S -36.456912981 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.156085711 -15.826732979 -28.338535515 -25.303464568 :1S 004: 1S -36.455207390 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846925 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.215307 0.000000 9866.114022 9983.329329 :RTO002: 2 491.755942 0.000000 537553.463047 538045.218989 :RTO003: 3 14.967570 0.000000 304.062656 319.030226 :RTO004: 4 14.962505 0.000000 304.064479 319.026984 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2416723 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5300298 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418337 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365924 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91341 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3198075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5320843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7228388 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6418863 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6366194 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019373 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000435 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000539 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000400 :DIS : CHARGE DISTANCE ( 0.0019373 for atom 1 spin 1) 0.0004229 :BIG check (qbig,qrms,qtot) 0.646D-03 0.613D-03 0.423D-03 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51016 DISTAN 3.432E-02 % :CHARG: CLM CHARGE /ATOM 91.50194 DISTAN 1.255E-03 % Step History 1 2.3560E-02 9.6288E-01 1.0043E-02 1.0000E+00 2 2.1019E-02 9.9718E-01 1.0995E-02 1.0000E+00 3 1.9862E-02 7.2965E-01 1.5588E-02 1.0000E+00 4 2.2171E-02 1.2884E+00 1.6987E-02 1.0000E+00 5 2.0268E-02 7.5191E-01 1.6693E-02 1.0000E+00 6 2.2061E-02 1.0088E+00 2.3051E-02 1.0000E+00 7 2.2872E-02 9.3136E-01 2.2074E-02 1.0000E+00 8 2.4042E-02 9.3136E-01 2.0937E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 151 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 2.559406E+00 0.000000E+00 4.546895E-01 5.586666E+00 8.184809E+00 0.000000E+00 2 9.045719E-01 0.000000E+00 4.586690E-01 1.140966E+00 2.037940E+00 0.000000E+00 3 6.541199E-02 0.000000E+00 4.442943E-01 9.671545E-01 9.579498E-01 0.000000E+00 4 1.391712E-03 0.000000E+00 8.116610E-01 2.948065E-01 3.382186E-01 0.000000E+00 5 1.110600E-04 0.000000E+00 4.328415E-01 1.004837E-02 1.160051E-02 0.000000E+00 6 2.106638E-05 0.000000E+00 2.388710E-01 3.398908E-04 3.776705E-04 0.000000E+00 7 1.330207E-06 0.000000E+00 2.533617E-01 1.395642E-05 1.458770E-05 0.000000E+00 8 7.843763E-08 0.000000E+00 4.365272E-01 5.043070E-06 5.116248E-06 0.000000E+00 :INFO : / 0.175D+01 0.218D+01 :INFO : Ratio Explained 6.687E-07 Expected diagonalization 2.1079E-05 2.5000E-04 :INFO : Singular value 8.232E+00 Weight 1.000E+00 Projections -1.345E-04 2.617E-03 :INFO : Singular value 2.041E+00 Weight 1.000E+00 Projections -1.536E-05 -1.324E-03 :INFO : Singular value 9.520E-01 Weight 1.000E+00 Projections -1.261E-03 8.139E-04 :INFO : Singular value 3.381E-01 Weight 1.000E+00 Projections -1.548E-03 5.253E-04 :INFO : Singular value 1.160E-02 Weight 9.995E-01 Projections -3.298E-03 -1.544E-04 :INFO : Singular value 3.780E-04 Weight 6.957E-01 Projections 6.462E-04 -2.586E-03 :INFO : Singular value 1.458E-05 Weight 3.390E-03 Projections 2.374E-04 1.439E-04 :INFO : Singular value 5.112E-06 Weight 4.179E-04 Projections 9.585E-04 8.060E-06 :INFOA : Angle/Mag Pratt to MSEC Cauchy 59.65 5.597E+00 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 80.87 1.538E+01 :INFOA : Angle MSEC to MSR1 Cauchy 0.92 :INFO : Bounds 0.236D-01 0.200D+00 0.218D+01 0.236D-01 :DIRM : MEMORY 8/8 RESCALE 2.88 RED 1.089 PRED 0.021 NEXT 0.069 COND 1.03E+00 :INFOA : Angle MSEC to MSR1 Full 0.12 Limited by Atoms F by Step F :DIRP : |MSR1|= 2.625E-03 |PRATT|= 4.453E-03 ANGLE= 5.8 DEGREES :DIRQ : |MSR1|= 2.103E-03 |PRATT|= 4.592E-03 ANGLE= 43.1 DEGREES :DIR : |MSR1|= 3.364E-03 |PRATT|= 6.397E-03 ANGLE= 29.7 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.024 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3244540 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315047 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226737 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417164 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6364958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.78009408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.776 -0.678 -5.736 0.000 partial forces :FOR003: 3.ATOM 22.983 -22.498 4.695 0.000 partial forces :FOR004: 4.ATOM 21.756 11.143 14.552 11.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.736 0.000 -0.678 partial forces :FCA003: 3.ATOM 4.695 0.000 -22.498 partial forces :FCA004: 4.ATOM 11.143 14.552 11.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.735903636 0.000000000 -0.678238639 partial forces :FGL003: 3.ATOM 4.695475749 0.000000000 -22.497963549 partial forces :FGL004: 4.ATOM 11.143395721 14.551731478 11.722396767 partial forces ------- LaVO3.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 4 INDEPENDENT AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaVO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.49834 14.83186 10.49457 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1634.10826 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 V 3+ VCOUL-ZERO = 0.24371E+00 :EFG001: EFG = 1.99407 *10**21 V / m**2 V20 TOT/SRF= -1.13729 -0.02553 V22 TOT/SRF= 0.46212 0.00614 V22M TOT/SRF= -1.25459 -0.04710 V21 TOT/SRF= -0.42913 -0.00651 V21M TOT/SRF= -0.54897 -0.00487 1.11874 -1.25459 -0.42913 1.99407 0.00000 0.00000 -1.25459 0.19449 -0.54897 0.00000 -0.23267 0.00000 -0.42913 -0.54897 -1.31323 0.00000 0.00000 -1.76140 MAIN DIRECTIONS OF THE EFG 1.0000 0.6811 0.3764 -0.6926 1.0000 0.5221 -0.0148 -0.7785 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 37.9 :ETA001: ASYMM. ETA = 0.76664 ATOMNUMBER= 2 La 3+ VCOUL-ZERO = 0.28865E+00 :EFG002: EFG = -11.41438 *10**21 V / m**2 V20 TOT/SRF= 2.61578 0.00734 V22 TOT/SRF= -3.41694 -0.01248 V22M TOT/SRF= 9.29607 0.02774 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -4.92716 9.29607 0.00000 -11.41438 0.00000 0.00000 9.29607 1.90671 0.00000 0.00000 8.39393 0.00000 0.00000 0.00000 3.02045 0.00000 0.00000 3.02045 MAIN DIRECTIONS OF THE EFG 1.0000 0.6978 0.0000 -0.6978 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 34.9 :ETA002: ASYMM. ETA = 0.47076 ATOMNUMBER= 3 O 2- VCOUL-ZERO = 0.71656E+00 :EFG003: EFG = 3.97053 *10**21 V / m**2 V20 TOT/SRF= 3.43858 0.62794 V22 TOT/SRF= -0.70715 0.09528 V22M TOT/SRF= -0.30488 -0.07247 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.69242 -0.30488 0.00000 -2.75534 0.00000 0.00000 -0.30488 -1.27811 0.00000 0.00000 -1.21519 0.00000 0.00000 0.00000 3.97053 0.00000 0.00000 3.97053 MAIN DIRECTIONS OF THE EFG 1.0000 -0.2064 0.0000 0.2064 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 11.7 :ETA003: ASYMM. ETA = 0.38790 ATOMNUMBER= 4 O 2- VCOUL-ZERO = 0.72294E+00 :EFG004: EFG = 3.81578 *10**21 V / m**2 V20 TOT/SRF= 1.06818 0.16539 V22 TOT/SRF= 1.30400 0.27932 V22M TOT/SRF= -0.52962 0.06380 V21 TOT/SRF= -2.83115 -0.53512 V21M TOT/SRF= -0.81768 0.01569 0.68729 -0.52962 -2.83115 3.81578 0.00000 0.00000 -0.52962 -1.92072 -0.81768 0.00000 -2.84907 0.00000 -2.83115 -0.81768 1.23343 0.00000 0.00000 -0.96671 MAIN DIRECTIONS OF THE EFG -0.8948 0.6972 -0.7952 -0.0599 1.0000 1.0000 1.0000 0.6838 -0.6517 :ANG004: ANGLE WITH OLD X-AXIS = 130.2 :ETA004: ASYMM. ETA = 0.49331 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.043112983 -0.791308383 -5.991080501 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 57.891599915 -53.803331706 21.369109435 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 62.826133355 26.993295718 42.948020524 37.066865955 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457058E-01 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1457058E-01 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188481E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.6188481E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234369E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.5234369E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193318E-03 :FIT004: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 4 0.5193318E-03 :DEN : DENSITY INTEGRAL = -30184.31997274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.92836 -0.92836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.29045 -0.29045 :VZERO:v0,v0c,v0x -1.82728 -0.92836 -0.89892 v5,v5c,v5x -1.82728 -0.92836 -0.89892 :VZERY:v0,v0c,v0x -1.22139 -0.29045 -0.93094 v5,v5c,v5x -1.22139 -0.29045 -0.93094 :VZERX:v0,v0c,v0x -1.87938 -0.96785 -0.91154 v5,v5c,v5x -1.87938 -0.96785 -0.91154 ------- LaVO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM V 3+ :e__0001: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.6037 APW+lo :E0_0001: E( 0)= -4.0729 E(BOTTOM)= -4.321 E(TOP)= -3.825 2 3 187 LOCAL ORBITAL :E1_0001: E( 1)= 0.6037 APW+lo :E1_0001: E( 1)= -2.1642 E(BOTTOM)= -2.551 E(TOP)= -1.777 1 2 173 LOCAL ORBITAL :E2_0001: E( 2)= 0.6037 E(BOTTOM)= 0.136 E(TOP)= -200.000 0 -1 109 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La 3+ :e__0002: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.6676 E(BOTTOM)= -2.206 E(TOP)= -1.129 4 5 186 APW+lo :E0_0002: E( 0)= 0.6037 LOCAL ORBITAL :E1_0002: E( 1)= -0.3548 E(BOTTOM)= -1.176 E(TOP)= 0.466 3 4 194 APW+lo :E1_0002: E( 1)= 0.6037 LOCAL ORBITAL :E2_0002: E( 2)= 0.6037 E(BOTTOM)= 0.387 E(TOP)= -200.000 2 -1 93 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0003: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.5868 E(BOTTOM)= -1.575 E(TOP)= 0.401 1 2 202 APW+lo :E0_0003: E( 0)= 0.6037 LOCAL ORBITAL :E1_0003: E( 1)= 0.6037 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2- :e__0004: OVERALL ENERGY PARAMETER IS 0.6037 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.5827 E(BOTTOM)= -1.570 E(TOP)= 0.405 1 2 202 APW+lo :E0_0004: E( 0)= 0.6037 LOCAL ORBITAL :E1_0004: E( 1)= 0.6037 APW+lo K= 0.06250 0.08333 0.06250 1 :RKM : MATRIX SIZE 1947LOs: 164 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -4.0231764 -4.0229810 -4.0228047 -4.0226231 -2.1131654 :EIG00006: -2.1122480 -2.1121512 -2.1109769 -2.1011409 -2.1009027 :EIG00011: -2.1000562 -2.0998144 -2.0972140 -2.0966587 -2.0956156 :EIG00016: -2.0953135 -1.6362861 -1.6316474 -1.6275670 -1.6242902 :EIG00021: -0.7222710 -0.6817860 -0.6774420 -0.6646161 -0.6567063 :EIG00026: -0.6532009 -0.6303818 -0.6300878 -0.6256285 -0.6223582 :EIG00031: -0.6103396 -0.6080669 -0.4455975 -0.4409329 -0.4369453 :EIG00036: -0.4337066 -0.4213433 -0.4149680 -0.4122143 -0.4093997 :EIG00041: -0.4071605 -0.3812916 -0.3612189 -0.3585900 0.2400179 :EIG00046: 0.2598020 0.2707823 0.2764821 0.3162400 0.3192171 :EIG00051: 0.3225339 0.3490679 0.3503693 0.3521767 0.3617739 :EIG00056: 0.3690448 0.3768771 0.3776066 0.3837277 0.3847593 :EIG00061: 0.3890295 0.3955752 0.4069528 0.4268216 0.4323636 :EIG00066: 0.4506347 0.4594537 0.4722482 0.4788460 0.4810926 :EIG00071: 0.4989158 0.5095188 0.5148193 0.5163375 0.5196775 :EIG00076: 0.5272009 0.5412962 0.5505560 0.5530349 0.5584734 :EIG00081: 0.7169472 0.7284995 0.7307371 0.7433386 0.8042479 :EIG00086: 0.8046015 0.8206721 0.8292769 0.8366364 0.8401664 :EIG00091: 0.8504372 0.8515429 0.8998122 0.9049138 0.9067956 :EIG00096: 0.9137441 0.9151608 0.9202478 0.9218580 0.9253160 :EIG00101: 0.9291947 0.9310311 0.9320454 0.9331785 0.9342289 :EIG00106: 0.9374796 0.9387961 0.9388981 0.9394670 0.9407103 :EIG00111: 0.9432842 0.9445099 0.9455546 0.9482670 0.9487140 :EIG00116: 0.9500488 0.9514809 0.9528209 0.9548135 0.9554478 :EIG00121: 0.9562099 0.9591576 0.9597548 0.9622369 0.9711893 :EIG00126: 0.9938449 1.0070558 1.0138250 1.0160978 1.0208088 :EIG00131: 1.0487573 1.0756980 1.0830437 1.0981954 1.0992205 :EIG00136: 1.1002683 1.1064649 1.1134204 1.1191625 1.1340650 :EIG00141: 1.1368133 1.1606875 1.1945365 1.1992814 1.2132379 :EIG00146: 1.2258011 1.2284548 1.2357011 1.2442090 1.3783988 :EIG00151: 1.4539135 1.4625829 1.5238190 1.5532424 1.5911168 :EIG00156: 1.6538942 1.6833885 1.6873685 1.6936982 1.7096904 :EIG00161: 1.7201379 1.7326252 1.7493119 1.7607742 1.7721092 :EIG00166: 1.7730308 1.7887171 1.8137185 1.8147861 1.8313084 :EIG00171: 1.8376274 1.8765408 1.8910117 1.9086638 1.9132356 :EIG00176: 1.9480811 1.9627379 1.9673872 1.9980681 2.0057464 :EIG00181: 2.0507194 2.0674488 2.0758317 2.1087521 2.1123539 :EIG00186: 2.1400447 2.1451938 2.1518176 2.1596292 2.2358528 :EIG00191: 2.2457389 2.2485606 2.2677001 2.2740861 2.2902976 :EIG00196: 2.3013879 2.3063823 2.3249442 2.3276137 2.4013863 :EIG00201: 2.4090287 2.4189170 2.4374014 2.4659168 2.4814754 :EIG00206: 2.4943161 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- LaVO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 168.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 2 0 2 1 -2 1 2 2 -2 2 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 4 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 8 LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :NOE : NUMBER OF ELECTRONS = 168.000 :FER : F E R M I - ENERGY = 0.80242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 10.531501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0869 5.9951 2.4096 0.0330 1.9981 1.9986 1.9984 0.5212 0.4248 0.5002 0.3747 0.5886 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.9961 -3.9858 5.8434 -2.0891 0.0505 -0.5892 0.0050 -0.5812 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0908 0.3485 0.1517 0.3664 2.3591 0.6601 0.0280 0.3999 QXX QXY QYY QZZ UP TO R :VZZ001: 1.11358 -1.22363 0.18990 -1.30347 1.970 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.724225 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9322 5.2439 0.3785 0.1607 1.7513 1.7468 1.7458 0.0657 0.0828 0.0706 0.0777 0.0817 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: 1.8849 -1.6209 4.9492 -0.4328 0.0157 -0.6022 0.0053 -0.5960 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: 0.0473 0.4554 0.2947 0.4584 0.3628 0.4337 0.1554 0.4316 QXX QXY QYY QZZ UP TO R :VZZ002: -4.92104 9.28250 1.90367 3.01737 2.450 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.641908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.6852 3.9348 0.0167 0.0040 1.3374 1.3162 1.2812 0.0044 0.0025 0.0014 0.0045 0.0039 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: 1.6698 -0.6237 0.0416 -0.7080 0.0053 -1.2453 0.0014 -1.6365 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: 0.0155 0.3936 3.8932 0.4085 0.0114 0.6074 0.0026 0.5934 QXX QXY QYY QZZ UP TO R :VZZ003: -2.40967 -0.22431 -0.76321 3.17288 1.750 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.636541 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.6845 3.9307 0.0163 0.0039 1.3063 1.3245 1.2999 0.0037 0.0026 0.0033 0.0035 0.0031 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.6688 -0.6201 0.0377 -0.7250 0.0049 -1.2848 0.0013 -1.6820 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0156 0.3884 3.8930 0.4116 0.0114 0.6098 0.0026 0.5972 QXX QXY QYY QZZ UP TO R :VZZ004: 0.48238 -0.60764 -1.50671 1.02433 1.750 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 167.922756 :SUM : SUM OF EIGENVALUES = -85.015772594 :XSUM : SUM OF EIGENVALUES = -118.387900409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 11.1008612239 Phidc= 30.4911437986 Eimp-TrlogGimp= -2.88457055105 Tr(Sigma*G)/2-Phidc= -19.3902825747 = 16.8340594352 sum_i Sigma_oo(i)*n(i)/2= 17.4429064933 *n/2= 17.5184207151 :EORB -5.70063843116 ------- LaVO3.scfc -------- 1.ATOM V 3+ 4 CORE STATES :1S 001: 1S -393.077344292 Ry :2S 001: 2S -43.155311117 Ry :2PP001: 2P* -36.189985624 Ry :2P 001: 2P -35.668328404 Ry 2.ATOM La 3+ 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 0.237469648 0.155114393 0.179809230 0.000000000 :1S 002: 1S -2844.592349324 Ry :2S 002: 2S -451.577974379 Ry :2PP002: 2P* -425.792079539 Ry :2P 002: 2P -395.426804220 Ry :3S 002: 3S -95.583362221 Ry :3PP002: 3P* -84.717377180 Ry :3P 002: 3P -78.798898596 Ry :3DD002: 3D* -59.777077884 Ry :3D 002: 3D -58.510923432 Ry :4S 002: 4S -18.288173678 Ry :4PP002: 4P* -14.291239004 Ry :4P 002: 4P -13.033328582 Ry :4DD002: 4D* -6.484570134 Ry :4D 002: 4D -6.266398559 Ry 3.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 35.480714825 31.352210981 -16.610839567 0.000000000 :1S 003: 1S -36.457010817 Ry 4.ATOM O 2- 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 41.247449480 -15.867382137 -28.408789562 -25.347957478 :1S 004: 1S -36.455213494 Ry ------- LaVO3.scfm -------- :CINT Core integral, Spin Up atom 1 9.99999998 :CINT Core integral, Spin Up atom 2 45.99846930 :CINT Core integral, Spin Up atom 3 1.99999998 :CINT Core integral, Spin Up atom 4 1.99999998 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 117.218031 0.000000 9866.113226 9983.331257 :RTO002: 2 491.757281 0.000000 537553.463955 538045.221236 :RTO003: 3 14.967909 0.000000 304.062729 319.030638 :RTO004: 4 14.962764 0.000000 304.064490 319.027254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 27.2404742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315010 :NTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226940 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6419082 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365413 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 416.00000 415.91722 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 27.3244540 :OTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315047 :OTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226737 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417164 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6364958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000328 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002485 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000556 :DIS : CHARGE DISTANCE ( 0.0002485 for atom 3 spin 1) 0.0000937 :BIG check (qbig,qrms,qtot) 0.828D-04 0.865D-04 0.937D-04 ****************************************************** * MULTISECANT MIXING VER4 RELEASE 5.3 OPTIONS * * Unpredicted Step Limit 0.150000 * * Plane Wave Dynamic Rescaling * * Dynamic Regularization Active * * Upper Cutoff Lambda 1.0E-01 Lower 2.5E-04 * * SQRT Multiplicity/Degeneracy * * Trust Region Control Active * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 4.51106 DISTAN 2.061E-03 % :CHARG: CLM CHARGE /ATOM 91.50192 DISTAN 1.621E-04 % Step History 1 2.1019E-02 9.9718E-01 1.0995E-02 1.0000E+00 2 1.9862E-02 7.2965E-01 1.5588E-02 1.0000E+00 3 2.2171E-02 1.2884E+00 1.6987E-02 1.0000E+00 4 2.0268E-02 7.5191E-01 1.6693E-02 1.0000E+00 5 2.2061E-02 1.0088E+00 2.3051E-02 1.0000E+00 6 2.2872E-02 9.3136E-01 2.2074E-02 1.0000E+00 7 2.4042E-02 1.0890E+00 2.0937E-02 1.0000E+00 8 2.3632E-02 1.0890E+00 6.8773E-02 1.0000E+00 :INFO : Number of Memory Steps 8 Skipping 152 SY Eigenvalues and Diagonal & YY Eigenvalues # SY Real SY Imag Diagonal YY Eign SY+YY Real SY+YY Imag 1 3.622143E+00 0.000000E+00 4.524497E-01 7.983972E+00 1.160614E+01 0.000000E+00 2 1.310236E-02 0.000000E+00 4.503827E-01 1.484635E-02 2.795813E-02 0.000000E+00 3 2.135662E-05 0.000000E+00 4.626799E-01 8.870350E-04 8.520608E-04 0.000000E+00 4 3.229523E-06 0.000000E+00 4.496982E-01 2.270506E-04 2.388321E-04 0.000000E+00 5 7.614720E-07 0.000000E+00 4.504822E-01 7.192279E-08 7.470162E-08 0.000000E+00 6 -4.331625E-07 0.000000E+00 4.566389E-01 5.946016E-06 6.492720E-06 0.000000E+00 7 2.552204E-11 0.000000E+00 4.540666E-01 2.226248E-05 4.469016E-05 0.000000E+00 8 1.850533E-07 0.000000E+00 4.588720E-01 3.925773E-05 2.567883E-05 0.000000E+00 :INFO : / 0.197D+01 0.220D+01 :INFO : Ratio Explained 1.363E-06 Expected diagonalization 8.4294E-08 2.5000E-04 :INFO : Singular value 1.161E+01 Weight 1.000E+00 Projections -3.227E-03 -9.368E-05 :INFO : Singular value 2.796E-02 Weight 9.999E-01 Projections -5.033E-04 -1.418E-04 :INFO : Singular value 8.522E-04 Weight 9.208E-01 Projections -4.201E-03 2.177E-03 :INFO : Singular value 2.397E-04 Weight 4.790E-01 Projections 2.486E-03 -7.916E-03 :INFO : Singular value 4.466E-05 Weight 3.093E-02 Projections 1.962E-03 1.046E-03 :INFO : Singular value 2.565E-05 Weight 1.041E-02 Projections 5.217E-03 3.549E-04 :INFO : Singular value 6.483E-06 Weight 6.721E-04 Projections 2.473E-04 -5.158E-05 :INFO : Singular value 7.467E-08 Weight 8.920E-08 Projections -1.739E-03 -5.461E-08 :INFOA : Angle/Mag Pratt to MSEC Cauchy 64.30 1.097E-01 :INFOA : Angle/Mag Pratt to MSR1 Cauchy 68.84 2.424E+00 :INFOA : Angle MSEC to MSR1 Cauchy 0.87 :INFO : Bounds 0.292D-01 0.200D+00 0.176D+00 0.292D-01 :DIRM : MEMORY 8/8 RESCALE 3.13 RED 0.099 PRED 0.069 NEXT 0.852 COND 1.45E+00 :INFOA : Angle MSEC to MSR1 Full 2.50 Limited by Atoms F by Step F :DIRP : |MSR1|= 6.400E-05 |PRATT|= 2.906E-04 ANGLE= 40.2 DEGREES :DIRQ : |MSR1|= 5.322E-05 |PRATT|= 5.933E-04 ANGLE= 55.7 DEGREES :DIR : |MSR1|= 8.324E-05 |PRATT|= 6.606E-04 ANGLE= 54.4 DEGREES :MIX : MSR1 REGULARIZATION: 2.50E-04 GREED: 0.029 Newton 1.000 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 27.3243255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 20.5315155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 53.7226759 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6417252 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6365010 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 416.00000 416.00000 :ENE : ********** TOTAL ENERGY IN Ry = -77389.77730997 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.846 -0.636 -5.811 0.000 partial forces :FOR003: 3.ATOM 22.950 -22.451 4.758 0.000 partial forces :FOR004: 4.ATOM 21.737 11.126 14.539 11.719 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM -5.811 0.000 -0.636 partial forces :FCA003: 3.ATOM 4.758 0.000 -22.451 partial forces :FCA004: 4.ATOM 11.126 14.539 11.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM -5.811271271 0.000000000 -0.636193990 partial forces :FGL003: 3.ATOM 4.758269868 0.000000000 -22.451120725 partial forces :FGL004: 4.ATOM 11.125913581 14.539230962 11.718908477 partial forces