------- SrIrO3.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 4 INDEPENDEND AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrIrO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56791 14.89860 10.51255 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1655.17040 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ir VCOUL-ZERO = -0.19279E-01 :EFG001: EFG = -6.65493 *10**21 V / m**2 V20 TOT/SRF= 3.14400 -0.00992 V22 TOT/SRF= 3.00001 0.00968 V22M TOT/SRF= 1.76833 0.06665 V21 TOT/SRF= -0.98385 0.03036 V21M TOT/SRF= -4.04838 -0.08547 1.18482 1.76833 -0.98385 0.84692 0.00000 0.00000 1.76833 -4.81520 -4.04838 0.00000 -6.65493 0.00000 -0.98385 -4.04838 3.63038 0.00000 0.00000 5.80801 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1783 -0.3830 0.0292 1.0000 -0.4448 0.3959 0.3766 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.9 :ETA001: ASYMM. ETA = 0.74548 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.23948E+00 :EFG002: EFG = -7.28401 *10**21 V / m**2 V20 TOT/SRF= 0.55548 0.00432 V22 TOT/SRF= 3.63939 0.01957 V22M TOT/SRF= 5.93653 0.03781 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.31868 5.93653 0.00000 6.64259 0.00000 0.00000 5.93653 -3.96010 0.00000 0.00000 -7.28401 0.00000 0.00000 0.00000 0.64142 0.00000 0.00000 0.64142 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5599 0.0000 0.5599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 29.2 :ETA002: ASYMM. ETA = 0.82388 ATOMNUMBER= 3 O VCOUL-ZERO = 0.65585E+00 :EFG003: EFG = 12.81537 *10**21 V / m**2 V20 TOT/SRF= 11.09844 1.01105 V22 TOT/SRF= -1.12970 -0.17302 V22M TOT/SRF= 0.79100 0.02567 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.53739 0.79100 0.00000 -7.78678 0.00000 0.00000 0.79100 -5.27798 0.00000 0.00000 -5.02859 0.00000 0.00000 0.00000 12.81537 0.00000 0.00000 12.81537 MAIN DIRECTIONS OF THE EFG 1.0000 0.3153 0.0000 -0.3153 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.5 :ETA003: ASYMM. ETA = 0.21523 ATOMNUMBER= 4 O VCOUL-ZERO = 0.66494E+00 :EFG004: EFG = 12.60666 *10**21 V / m**2 V20 TOT/SRF= 2.72904 0.21834 V22 TOT/SRF= 4.76318 0.44475 V22M TOT/SRF= 0.57787 -0.12143 V21 TOT/SRF= 9.35256 0.82097 V21M TOT/SRF= 1.21362 0.09195 3.18757 0.57787 9.35256 12.60666 0.00000 0.00000 0.57787 -6.33879 1.21362 0.00000 -6.76886 0.00000 9.35256 1.21362 3.15122 0.00000 0.00000 -5.83780 MAIN DIRECTIONS OF THE EFG 0.9987 0.4972 -0.9708 0.0945 1.0000 1.0000 1.0000 -0.5911 0.8751 :ANG004: ANGLE WITH OLD X-AXIS = 47.5 :ETA004: ASYMM. ETA = 0.07385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 63.692 -63.162 -8.203 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 355.970 -143.790 325.637 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 364.852 -157.736 313.166 100.813 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216905E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216905E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387041E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387041E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522369E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522369E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435413E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435413E-02 :DEN : DENSITY INTEGRALS = -66556.08363664 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11430 -1.11430 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.78740 -0.78740 :VZERO:v0,v0c,v0x -2.03480 -1.11430 -0.92050 v5,v5c,v5x -2.03480 -1.11430 -0.92050 :VZERY:v0,v0c,v0x -1.74995 -0.78740 -0.96255 v5,v5c,v5x -1.74995 -0.78740 -0.96255 :VZERX:v0,v0c,v0x -1.89869 -0.99648 -0.90221 v5,v5c,v5x -1.89869 -0.99648 -0.90221 ------- SrIrO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -6.2490 E(BOTTOM)= -6.432 E(TOP)= -6.066 LOCAL ORBITAL :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1045 E(BOTTOM)= -3.588 E(TOP)= -2.621 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 APW+lo :E3_0001: E( 3)= -3.5965 E(BOTTOM)= -3.610 E(TOP)= -3.583 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.485 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -1.8620 E(BOTTOM)= -2.464 E(TOP)= -1.260 LOCAL ORBITAL :E1_0002: E( 1)= -0.4390 E(BOTTOM)= -1.306 E(TOP)= 0.428 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6680 E(BOTTOM)= -1.614 E(TOP)= 0.278 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6680 E(BOTTOM)= -1.612 E(TOP)= 0.276 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.07143 0.10000 0.07143 1 :RKM : MATRIX SIZE 1944LOs: 200 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2129347 -6.2128027 -6.2127146 -6.2126002 -3.6041895 :EIG00006: -3.6041458 -3.6041424 -3.6041334 -3.6028491 -3.6028174 :EIG00011: -3.6027896 -3.6027583 -3.5992612 -3.5992554 -3.5991940 :EIG00016: -3.5991814 -3.5939305 -3.5938783 -3.5938708 -3.5938508 :EIG00021: -3.5926481 -3.5926069 -3.5925944 -3.5925509 -3.5858267 :EIG00026: -3.5858106 -3.5857845 -3.5857598 -3.5809270 -3.5808705 :EIG00031: -3.5808292 -3.5808250 -3.0494530 -3.0492832 -3.0488099 :EIG00036: -3.0484922 -3.0426293 -3.0425984 -3.0425922 -3.0424611 :EIG00041: -3.0179880 -3.0179055 -3.0175296 -3.0174938 -1.8131815 :EIG00046: -1.8113955 -1.8098637 -1.8084920 -0.7910924 -0.7877914 :EIG00051: -0.7626298 -0.7427427 -0.7209731 -0.7199279 -0.7160207 :EIG00056: -0.7084594 -0.6942284 -0.6932230 -0.6844138 -0.6676505 :EIG00061: -0.5076708 -0.4987032 -0.4971861 -0.4915131 -0.4903421 :EIG00066: -0.4891816 -0.4886047 -0.4851537 -0.4803905 -0.4588568 :EIG00071: -0.4571382 -0.4547859 0.0379410 0.0506099 0.0618292 :EIG00076: 0.0753615 0.0876657 0.0969097 0.1465991 0.1976337 :EIG00081: 0.2036387 0.2232414 0.2481875 0.2518772 0.2597698 :EIG00086: 0.2695395 0.2776915 0.2825496 0.2861594 0.2880485 :EIG00091: 0.3167076 0.3259558 0.3549871 0.3684059 0.3976489 :EIG00096: 0.4042147 0.4120867 0.4144029 0.4251798 0.4283123 :EIG00101: 0.4389341 0.4508616 0.4581102 0.4653989 0.4710274 :EIG00106: 0.4740029 0.4780361 0.4876679 0.4938074 0.5086905 :EIG00111: 0.5144242 0.5158805 0.5772507 0.5812098 0.6058430 :EIG00116: 0.6220331 0.6264695 0.6619526 0.6651599 0.6676141 :EIG00121: 0.7363323 0.7368105 0.7460058 0.7738684 0.8509170 :EIG00126: 0.9405168 1.0072060 1.0218396 1.0302890 1.0346130 :EIG00131: 1.0359207 1.0439848 1.0465537 1.0638646 1.0813137 :EIG00136: 1.1120951 1.1522839 1.1752579 1.1865660 1.1927593 :EIG00141: 1.1989149 1.2205482 1.2355320 1.2446949 1.2691790 :EIG00146: 1.2757135 1.2808136 1.2876828 1.3040893 1.3166665 :EIG00151: 1.3418336 1.3633510 1.3693034 1.4286553 1.4446949 :EIG00156: 1.4854390 1.4940424 1.5056434 1.5146774 1.5562226 :EIG00161: 1.5810865 1.5984644 1.6139948 1.6311399 1.6665799 :EIG00166: 1.6785090 1.6827763 1.6906250 1.7152466 1.7243178 :EIG00171: 1.7639880 1.7964964 1.8169449 1.8327951 1.8512657 :EIG00176: 1.9048066 1.9100218 1.9271548 1.9402711 1.9648742 :EIG00181: 1.9850647 1.9878596 2.0204867 2.0394325 2.0469353 :EIG00186: 2.0601563 2.0694418 2.0903304 2.1028338 2.1411137 :EIG00191: 2.1470919 2.1532639 2.1784247 2.2046131 2.2068724 :EIG00196: 2.2457490 2.2654260 2.2738501 2.2842154 2.2970952 :EIG00201: 2.3127036 2.3153449 2.3298172 2.3380831 2.3522102 :EIG00206: 2.3627018 2.3826167 2.3870577 2.3940104 2.4005237 :EIG00211: 2.4115365 2.4246729 2.4410106 2.4576894 2.4935013 :EIG00216: 2.4993504 2.5003743 2.5272672 2.5418352 2.5561854 :EIG00221: 2.5832590 2.6022521 2.6130590 2.6486490 2.6676634 :EIG00226: 2.6717423 2.6857802 2.6954776 2.7107484 2.7207588 :EIG00231: 2.7300669 2.7462521 2.7612933 2.7664836 2.7806684 :EIG00236: 2.7959472 2.8070050 2.8136626 2.8273708 2.8390805 :EIG00241: 2.8440308 2.8678328 2.8773951 2.8870248 2.9005232 :EIG00246: 2.9061133 2.9224599 2.9327256 2.9486722 2.9511297 :EIG00251: 2.9654636 2.9723297 2.9775518 2.9931732 3.0061495 :EIG00256: 3.0080341 3.0136505 3.0334579 3.0479861 3.0653150 :EIG00261: 3.0794763 3.0956310 3.1075809 3.1146942 3.1275581 :EIG00266: 3.1444660 3.1543042 3.1756935 3.1829435 3.1948496 :EIG00271: 3.2062880 3.2268505 3.2348884 3.2378614 3.2599033 :EIG00276: 3.2755858 3.2878158 3.3061979 3.3291917 3.3464081 :EIG00281: 3.3612204 3.3694461 3.3831536 3.3945560 3.4183765 :EIG00286: 3.4335157 3.4421605 3.4521724 3.4684098 3.4773696 :EIG00291: 3.4822413 3.5005014 3.5120046 3.5187816 3.5310179 :EIG00296: 3.5419772 3.5455593 3.5602637 3.5684669 3.5934084 :EIG00301: 3.5982722 3.6012465 3.6147131 3.6306462 3.6408917 :EIG00306: 3.6498291 3.6611462 3.6869126 3.6983884 3.7029492 :EIG00311: 3.7195241 3.7253687 3.7365383 3.7400353 3.7577037 :EIG00316: 3.7611816 3.7791706 3.7939121 3.7999522 3.8057698 :EIG00321: 3.8186793 3.8383226 3.8423988 3.8543873 3.8704088 :EIG00326: 3.8784800 3.8902473 3.9020381 3.9192191 3.9307945 :EIG00331: 3.9347052 3.9527023 3.9574594 3.9602070 3.9734151 :EIG00336: 3.9791665 3.9952386 4.0013564 4.0113569 4.0208421 :EIG00341: 4.0251856 4.0380325 4.0520791 4.0622816 4.0704395 :EIG00346: 4.0796705 4.0871279 4.0931722 4.0986719 4.1111416 :EIG00351: 4.1199057 4.1350746 4.1484727 4.1574531 4.1800033 :EIG00356: 4.1879316 4.2070281 4.2224021 4.2396478 4.2452779 :EIG00361: 4.2806218 4.2907488 4.3030019 4.3136391 4.3201960 :EIG00366: 4.3263385 4.3439684 4.3681471 4.3856763 4.3910438 :EIG00371: 4.4053321 4.4258127 4.4405333 4.4513530 4.4578858 :EIG00376: 4.4731919 4.4826490 4.4856750 4.5013637 4.5063461 :EIG00381: 4.5173440 4.5410480 4.5565359 4.5608972 4.5756842 :EIG00386: 4.5866065 4.6161611 4.6208504 4.6322085 4.6377006 :EIG00391: 4.6470426 4.6548767 4.6659924 4.6755795 4.6851510 :EIG00396: 4.7078301 4.7165497 4.7354011 4.7451542 4.7502919 :EIG00401: 4.7666409 4.7762479 4.7867311 4.7968188 4.8127512 :EIG00406: 4.8170035 4.8217619 4.8325805 4.8429382 4.8572970 :EIG00411: 4.8698248 4.8725382 4.8805502 4.8935425 4.9055232 :EIG00416: 4.9106790 4.9167515 4.9285259 4.9350739 4.9444290 :EIG00421: 4.9601672 4.9645920 4.9745872 4.9801600 4.9911477 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- SrIrO3.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.07143 0.10000 0.07143 1 MATRIX SIZE= 850 WEIGHT= 8.00 EIGENVALUES ARE: -6.2129347 -6.2129347 -6.2128027 -6.2128027 -6.2127146 -6.2127146 -6.2126002 -6.2126002 -3.7326455 -3.7326455 -3.7326062 -3.7326062 -3.7325827 -3.7325827 -3.7325688 -3.7325688 -3.7265789 -3.7265789 -3.7265447 -3.7265447 -3.7265211 -3.7265211 -3.7265088 -3.7265088 -3.7169125 -3.7169125 -3.7168997 -3.7168997 -3.7168300 -3.7168299 -3.7168139 -3.7168139 -3.6311740 -3.6311738 -3.6297195 -3.6297193 -3.6290252 -3.6290251 -3.6277605 -3.6277605 -3.5050864 -3.5050864 -3.5050362 -3.5050362 -3.5050140 -3.5050140 -3.5049793 -3.5049793 -3.4990731 -3.4990731 -3.4990518 -3.4990518 -3.4990099 -3.4990099 -3.4989959 -3.4989959 -3.4938956 -3.4938956 -3.4938732 -3.4938732 -3.4938653 -3.4938653 -3.4938147 -3.4938147 -3.4860027 -3.4860027 -3.4859834 -3.4859834 -3.4859158 -3.4859158 -3.4859004 -3.4859004 -2.7678322 -2.7678322 -2.7674496 -2.7674495 -2.7671672 -2.7671671 -2.7668256 -2.7668255 -2.7481736 -2.7481736 -2.7478343 -2.7478343 -2.7476713 -2.7476713 -2.7474336 -2.7474335 -1.8131808 -1.8131808 -1.8113850 -1.8113850 -1.8098632 -1.8098632 -1.8084920 -1.8084920 -0.7911971 -0.7911970 -0.7882404 -0.7882404 -0.7630866 -0.7630866 -0.7431065 -0.7431065 -0.7216538 -0.7216538 -0.7196729 -0.7196729 -0.7162100 -0.7162100 -0.7086177 -0.7086177 -0.6974576 -0.6974576 -0.6919123 -0.6919123 -0.6819921 -0.6819921 -0.6658313 -0.6658313 -0.5475090 -0.5475090 -0.5387581 -0.5387581 -0.5298508 -0.5298508 -0.5260143 -0.5260143 -0.4783839 -0.4783839 -0.4701821 -0.4701821 -0.4667369 -0.4667369 -0.4620646 -0.4620646 -0.4596371 -0.4596370 -0.4437341 -0.4437341 -0.4408346 -0.4408346 -0.4367546 -0.4367546 0.0371381 0.0371381 0.0478277 0.0478277 0.0607970 0.0607970 0.0723133 0.0723133 0.0855173 0.0855173 0.0942873 0.0942873 0.1473789 0.1473789 0.1971616 0.1971616 0.2039015 0.2039016 0.2227105 0.2227105 0.2386583 0.2386583 0.2493536 0.2493536 0.2576924 0.2576924 0.2714097 0.2714098 0.2748976 0.2748976 0.2830557 0.2830557 0.2879717 0.2879717 0.2944741 0.2944742 0.3205159 0.3205159 0.3283619 0.3283619 0.3550509 0.3550509 0.3675516 0.3675516 0.3882028 0.3882028 0.3984954 0.3984955 0.4094938 0.4094938 0.4122789 0.4122789 0.4190052 0.4190052 0.4330908 0.4330908 0.4389563 0.4389563 0.4506521 0.4506521 0.4575433 0.4575434 0.4650950 0.4650950 0.4706692 0.4706693 0.4733158 0.4733158 0.4764801 0.4764801 0.4875922 0.4875922 0.4929657 0.4929657 0.5068531 0.5068531 0.5135746 0.5135746 0.5218676 0.5218676 0.5704676 0.5704676 0.5821417 0.5821418 0.6050262 0.6050262 0.6162367 0.6162367 0.6318606 0.6318606 0.6528809 0.6528809 0.6668346 0.6668346 0.6844399 0.6844399 0.7346503 0.7346503 0.7396511 0.7396511 0.7533041 0.7533041 0.7803288 0.7803288 0.8546149 0.8546149 0.9406720 0.9406720 1.0074216 1.0074216 1.0226422 1.0226422 1.0300677 1.0300677 1.0345798 1.0345798 1.0420571 1.0420571 1.0441767 1.0441767 1.0494954 1.0494954 1.0643727 1.0643727 1.0815006 1.0815006 1.1121564 1.1121564 1.1524371 1.1524371 1.1751419 1.1751419 1.1867416 1.1867416 1.1933847 1.1933847 1.1989321 1.1989321 1.2205484 1.2205484 1.2358002 1.2358002 1.2442043 1.2442043 1.2690745 1.2690745 1.2756853 1.2756853 1.2812153 1.2812153 1.2878407 1.2878407 1.3041288 1.3041288 1.3167528 1.3167528 1.3418047 1.3418047 1.3631078 1.3631078 1.3692660 1.3692660 1.4280300 1.4280300 1.4443313 1.4443313 1.4844673 1.4844673 1.4925195 1.4925195 ******************************************************** ------- SrIrO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :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 = 236.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.242129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1668 5.9720 5.053514.0413 1.0340 1.0339 1.0315 1.1242 0.7982 1.3164 0.7053 1.2876 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0191 -6.1256 5.8304 -3.0362 0.0998 -0.6853 13.9985 -3.5928 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1477 0.1947 0.1417 0.2395 4.9536 0.4861 0.0428 0.2858 QXX QXY QYY QZZ UP TO R :VZZ001: 0.99021 1.32953 -4.58312 3.59291 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2217 0.1553 0.0138 1.6660 1.6186 1.6495 0.0287 0.0369 0.0288 0.0333 0.0332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8817 -1.8055 5.0075 -0.4972 0.0061 -0.6963 0.0011 -0.7299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0324 0.3631 0.2141 0.3644 0.1492 0.3469 0.0126 0.3401 QXX QXY QYY QZZ UP TO R :VZZ002: 3.31966 5.91042 -3.94138 0.62172 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.687592 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9331 0.0384 0.0099 1.4066 1.3867 1.2056 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6542 -0.7109 0.0349 -0.8802 0.0062 -1.5962 0.0017 -2.2572 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: 0.0483 0.2823 3.8982 0.3092 0.0322 0.4749 0.0082 0.4405 QXX QXY QYY QZZ UP TO R :VZZ003: -6.74177 0.71974 -4.83074 11.57251 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.667055 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9184 0.0355 0.0090 1.2958 1.3893 1.2939 0.0103 0.0085 0.0079 0.0172 0.0076 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: 1.6556 -0.7089 0.0301 -0.8981 0.0054 -1.6502 0.0015 -2.3066 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: 0.0451 0.2979 3.8883 0.3073 0.0302 0.4816 0.0075 0.4406 QXX QXY QYY QZZ UP TO R :VZZ004: 2.83351 0.69880 -5.70690 2.87339 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.481583520 :XSUM : SUM OF EIGENVALUES = -335.094938353 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 43.2633302654 Phidc= 93.7806319688 Eimp-TrlogGimp= -42.5263731803 Tr(Sigma*G)/2-Phidc= -50.5173017034 = 17.5239296486 sum_i Sigma_oo(i)*n(i)/2= 43.9442829999 *n/2= 44.0591205635 :EORB -14.8518140682 ------- SrIrO3.scfc -------- 1.ATOM Ir 14 CORE STATES :1S 001: 1S -5586.566469165 Ry :2S 001: 2S -975.757597649 Ry :2PP001: 2P* -934.538145568 Ry :2P 001: 2P -814.893427688 Ry :3S 001: 3S -227.476784533 Ry :3PP001: 3P* -209.039122770 Ry :3P 001: 3P -182.839680594 Ry :3DD001: 3D* -152.111445315 Ry :3D 001: 3D -146.450724996 Ry :4S 001: 4S -47.772409080 Ry :4PP001: 4P* -39.996220619 Ry :4P 001: 4P -33.799771527 Ry :4DD001: 4D* -21.068234935 Ry :4D 001: 4D -19.918085523 Ry 2.ATOM Sr 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.749 73.608 17.881 0.000 :1S 002: 1S -1169.698395984 Ry :2S 002: 2S -157.309263612 Ry :2PP002: 2P* -143.047472881 Ry :2P 002: 2P -138.019470371 Ry :3S 002: 3S -23.308862446 Ry :3PP002: 3P* -18.130086244 Ry :3P 002: 3P -17.359348888 Ry :3DD002: 3D* -8.272505724 Ry :3D 002: 3D -8.138021791 Ry 3.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 325.818 151.584 -288.409 0.000 :1S 003: 1S -36.536944560 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 303.626 121.741 -266.801 -78.642 :1S 004: 1S -36.544110837 Ry ------- SrIrO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7696.837694 0.000000 5496469.269009 5504166.106703 :RTO002: 2 164.090976 0.000000 72195.796042 72359.887017 :RTO003: 3 15.091699 0.000000 304.057461 319.149160 :RTO004: 4 15.085944 0.000000 304.063026 319.148970 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.7142019 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2421157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.3072381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6875916 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6670549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 556.00000 555.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 29.7249734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2423999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.3074066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869396 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6660052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001373 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006049 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009117 :DIS : CHARGE DISTANCE ( 0.0009117 for atom 4 spin 1) 0.0006885 :BIG check (qbig,qrms,qtot) 0.304D-03 0.531D-03 0.688D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 57.53186 DISTAN 0.439D-02 % :CHARG: CLM CHARGE TOTAL 1.98442 DISTAN 0.128D-01 % :REDuction and DMIX in Broyd: 1.0986 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 29.7247436 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2423928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.3074024 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869559 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6660315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -170125.53114462 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 14.240 10.446 9.678 0.000 partial forces :FOR003: 3.ATOM 38.035 7.794 37.228 0.000 partial forces :FOR004: 4.ATOM 62.745 -35.995 46.365 22.171 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.678 0.000 10.446 partial forces :FCA003: 3.ATOM 37.228 0.000 7.794 partial forces :FCA004: 4.ATOM -35.995 46.365 22.171 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 9.678000000 0.000000000 10.446000000 partial forces :FGL003: 3.ATOM 37.228000000 0.000000000 7.794000000 partial forces :FGL004: 4.ATOM -35.995000000 46.365000000 22.171000000 partial forces ------- SrIrO3.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 4 INDEPENDEND AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrIrO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56791 14.89860 10.51255 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1655.17040 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ir VCOUL-ZERO = -0.19291E-01 :EFG001: EFG = -6.63812 *10**21 V / m**2 V20 TOT/SRF= 3.14262 -0.00992 V22 TOT/SRF= 2.99465 0.00965 V22M TOT/SRF= 1.75860 0.06659 V21 TOT/SRF= -0.99220 0.03032 V21M TOT/SRF= -4.03595 -0.08538 1.18025 1.75860 -0.99220 0.83681 0.00000 0.00000 1.75860 -4.80904 -4.03595 0.00000 -6.63812 0.00000 -0.99220 -4.03595 3.62879 0.00000 0.00000 5.80131 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1772 -0.3837 0.0283 1.0000 -0.4440 0.3962 0.3760 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.9 :ETA001: ASYMM. ETA = 0.74788 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.23948E+00 :EFG002: EFG = -7.28385 *10**21 V / m**2 V20 TOT/SRF= 0.55510 0.00431 V22 TOT/SRF= 3.63940 0.01957 V22M TOT/SRF= 5.93660 0.03781 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.31891 5.93660 0.00000 6.64287 0.00000 0.00000 5.93660 -3.95989 0.00000 0.00000 -7.28385 0.00000 0.00000 0.00000 0.64098 0.00000 0.00000 0.64098 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5599 0.0000 0.5599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 29.2 :ETA002: ASYMM. ETA = 0.82400 ATOMNUMBER= 3 O VCOUL-ZERO = 0.65585E+00 :EFG003: EFG = 12.81643 *10**21 V / m**2 V20 TOT/SRF= 11.09935 1.01108 V22 TOT/SRF= -1.13007 -0.17303 V22M TOT/SRF= 0.78974 0.02565 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.53829 0.78974 0.00000 -7.78689 0.00000 0.00000 0.78974 -5.27814 0.00000 0.00000 -5.02954 0.00000 0.00000 0.00000 12.81643 0.00000 0.00000 12.81643 MAIN DIRECTIONS OF THE EFG 1.0000 0.3148 0.0000 -0.3148 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.5 :ETA003: ASYMM. ETA = 0.21514 ATOMNUMBER= 4 O VCOUL-ZERO = 0.66495E+00 :EFG004: EFG = 12.60824 *10**21 V / m**2 V20 TOT/SRF= 2.72896 0.21835 V22 TOT/SRF= 4.76309 0.44474 V22M TOT/SRF= 0.57731 -0.12143 V21 TOT/SRF= 9.35417 0.82100 V21M TOT/SRF= 1.21462 0.09198 3.18753 0.57731 9.35417 12.60824 0.00000 0.00000 0.57731 -6.33866 1.21462 0.00000 -6.77049 0.00000 9.35417 1.21462 3.15113 0.00000 0.00000 -5.83776 MAIN DIRECTIONS OF THE EFG 0.9987 0.4986 -0.9685 0.0945 1.0000 1.0000 1.0000 -0.5925 0.8727 :ANG004: ANGLE WITH OLD X-AXIS = 47.5 :ETA004: ASYMM. ETA = 0.07398 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 64.045 -63.509 -8.269 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 356.010 -143.851 325.654 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 364.887 -157.746 313.208 100.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216964E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216964E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387063E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387063E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435405E-02 :DEN : DENSITY INTEGRALS = -66556.08258259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11430 -1.11430 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.78739 -0.78739 :VZERO:v0,v0c,v0x -2.03480 -1.11430 -0.92050 v5,v5c,v5x -2.03480 -1.11430 -0.92050 :VZERY:v0,v0c,v0x -1.74994 -0.78739 -0.96255 v5,v5c,v5x -1.74994 -0.78739 -0.96255 :VZERX:v0,v0c,v0x -1.89870 -0.99649 -0.90221 v5,v5c,v5x -1.89870 -0.99649 -0.90221 ------- SrIrO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -6.2490 E(BOTTOM)= -6.432 E(TOP)= -6.066 LOCAL ORBITAL :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1045 E(BOTTOM)= -3.588 E(TOP)= -2.621 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 APW+lo :E3_0001: E( 3)= -3.5965 E(BOTTOM)= -3.610 E(TOP)= -3.583 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.485 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -1.8620 E(BOTTOM)= -2.464 E(TOP)= -1.260 LOCAL ORBITAL :E1_0002: E( 1)= -0.4390 E(BOTTOM)= -1.306 E(TOP)= 0.428 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6680 E(BOTTOM)= -1.614 E(TOP)= 0.278 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6680 E(BOTTOM)= -1.612 E(TOP)= 0.276 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.07143 0.10000 0.07143 1 :RKM : MATRIX SIZE 1944LOs: 200 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2129436 -6.2128117 -6.2127236 -6.2126091 -3.6041919 :EIG00006: -3.6041482 -3.6041449 -3.6041358 -3.6028507 -3.6028190 :EIG00011: -3.6027912 -3.6027599 -3.5992718 -3.5992659 -3.5992045 :EIG00016: -3.5991919 -3.5939397 -3.5938876 -3.5938800 -3.5938600 :EIG00021: -3.5926601 -3.5926188 -3.5926063 -3.5925629 -3.5858427 :EIG00026: -3.5858267 -3.5858005 -3.5857758 -3.5809396 -3.5808831 :EIG00031: -3.5808418 -3.5808375 -3.0494521 -3.0492823 -3.0488089 :EIG00036: -3.0484913 -3.0426301 -3.0425992 -3.0425929 -3.0424619 :EIG00041: -3.0180161 -3.0179337 -3.0175578 -3.0175219 -1.8131836 :EIG00046: -1.8113976 -1.8098658 -1.8084942 -0.7910778 -0.7877736 :EIG00051: -0.7626211 -0.7427293 -0.7209539 -0.7199099 -0.7160098 :EIG00056: -0.7084422 -0.6942192 -0.6932027 -0.6843922 -0.6676377 :EIG00061: -0.5076725 -0.4987021 -0.4971880 -0.4915145 -0.4903433 :EIG00066: -0.4891831 -0.4886054 -0.4851537 -0.4803918 -0.4588549 :EIG00071: -0.4571373 -0.4547841 0.0379477 0.0506147 0.0618389 :EIG00076: 0.0753709 0.0876693 0.0969134 0.1466110 0.1976384 :EIG00081: 0.2036481 0.2232410 0.2481979 0.2518856 0.2597805 :EIG00086: 0.2695504 0.2776957 0.2825561 0.2861727 0.2880481 :EIG00091: 0.3167168 0.3259620 0.3550027 0.3684191 0.3976543 :EIG00096: 0.4042204 0.4120943 0.4144120 0.4251853 0.4283159 :EIG00101: 0.4389506 0.4508766 0.4581244 0.4654132 0.4710420 :EIG00106: 0.4740211 0.4780496 0.4876778 0.4938203 0.5087032 :EIG00111: 0.5144378 0.5158868 0.5772493 0.5812086 0.6058420 :EIG00116: 0.6220401 0.6264649 0.6619494 0.6651689 0.6676232 :EIG00121: 0.7363336 0.7368118 0.7460042 0.7738624 0.8509166 :EIG00126: 0.9405205 1.0072025 1.0218451 1.0302896 1.0346167 :EIG00131: 1.0359234 1.0439867 1.0465572 1.0638659 1.0813137 :EIG00136: 1.1120965 1.1522861 1.1752574 1.1865705 1.1927596 :EIG00141: 1.1989133 1.2205500 1.2355305 1.2446952 1.2691802 :EIG00146: 1.2757162 1.2808174 1.2876847 1.3040891 1.3166671 :EIG00151: 1.3418348 1.3633503 1.3693024 1.4286608 1.4446988 :EIG00156: 1.4854444 1.4940489 1.5056476 1.5146845 1.5562186 :EIG00161: 1.5810928 1.5984695 1.6139989 1.6311409 1.6665852 :EIG00166: 1.6785122 1.6827761 1.6906299 1.7152493 1.7243232 :EIG00171: 1.7639940 1.7964988 1.8169476 1.8327982 1.8512693 :EIG00176: 1.9048083 1.9100211 1.9271529 1.9402685 1.9648767 :EIG00181: 1.9850678 1.9878584 2.0204888 2.0394326 2.0469343 :EIG00186: 2.0601562 2.0694434 2.0903310 2.1028360 2.1411141 :EIG00191: 2.1470925 2.1532659 2.1784272 2.2046140 2.2068727 :EIG00196: 2.2457499 2.2654277 2.2738522 2.2842175 2.2970961 :EIG00201: 2.3127054 2.3153469 2.3298173 2.3380840 2.3522117 :EIG00206: 2.3627043 2.3826172 2.3870578 2.3940110 2.4005266 :EIG00211: 2.4115393 2.4246739 2.4410111 2.4576927 2.4935027 :EIG00216: 2.4993513 2.5003748 2.5272684 2.5418349 2.5561880 :EIG00221: 2.5832595 2.6022529 2.6130608 2.6486511 2.6676655 :EIG00226: 2.6717451 2.6857811 2.6954788 2.7107502 2.7207595 :EIG00231: 2.7300686 2.7462520 2.7612951 2.7664860 2.7806703 :EIG00236: 2.7959488 2.8070098 2.8136647 2.8273709 2.8390815 :EIG00241: 2.8440292 2.8678350 2.8773928 2.8870232 2.9005248 :EIG00246: 2.9061127 2.9224603 2.9327266 2.9486742 2.9511298 :EIG00251: 2.9654647 2.9723306 2.9775528 2.9931751 3.0061494 :EIG00256: 3.0080346 3.0136525 3.0334590 3.0479880 3.0653147 :EIG00261: 3.0794783 3.0956321 3.1075802 3.1146938 3.1275577 :EIG00266: 3.1444661 3.1543039 3.1756945 3.1829433 3.1948495 :EIG00271: 3.2062898 3.2268521 3.2348931 3.2378639 3.2599039 :EIG00276: 3.2755885 3.2878178 3.3061979 3.3291903 3.3464126 :EIG00281: 3.3612241 3.3694463 3.3831542 3.3945568 3.4183778 :EIG00286: 3.4335173 3.4421621 3.4521742 3.4684114 3.4773717 :EIG00291: 3.4822418 3.5005030 3.5120065 3.5187838 3.5310180 :EIG00296: 3.5419784 3.5455593 3.5602649 3.5684686 3.5934100 :EIG00301: 3.5982767 3.6012473 3.6147121 3.6306475 3.6408926 :EIG00306: 3.6498310 3.6611489 3.6869147 3.6983894 3.7029499 :EIG00311: 3.7195257 3.7253697 3.7365385 3.7400366 3.7577062 :EIG00316: 3.7611845 3.7791718 3.7939131 3.7999536 3.8057713 :EIG00321: 3.8186801 3.8383237 3.8424006 3.8543889 3.8704094 :EIG00326: 3.8784815 3.8902459 3.9020380 3.9192200 3.9307944 :EIG00331: 3.9347082 3.9527037 3.9574600 3.9602071 3.9734152 :EIG00336: 3.9791675 3.9952392 4.0013563 4.0113579 4.0208423 :EIG00341: 4.0251853 4.0380334 4.0520798 4.0622823 4.0704404 :EIG00346: 4.0796731 4.0871263 4.0931733 4.0986750 4.1111436 :EIG00351: 4.1199047 4.1350760 4.1484748 4.1574533 4.1800047 :EIG00356: 4.1879334 4.2070287 4.2224025 4.2396476 4.2452783 :EIG00361: 4.2806223 4.2907492 4.3030041 4.3136397 4.3201977 :EIG00366: 4.3263406 4.3439699 4.3681486 4.3856775 4.3910449 :EIG00371: 4.4053328 4.4258120 4.4405328 4.4513546 4.4578875 :EIG00376: 4.4731949 4.4826522 4.4856751 4.5013645 4.5063467 :EIG00381: 4.5173450 4.5410499 4.5565379 4.5608985 4.5756862 :EIG00386: 4.5866088 4.6161622 4.6208530 4.6322087 4.6377024 :EIG00391: 4.6470424 4.6548758 4.6659921 4.6755812 4.6851534 :EIG00396: 4.7078325 4.7165507 4.7354023 4.7451559 4.7502937 :EIG00401: 4.7666416 4.7762476 4.7867324 4.7968214 4.8127518 :EIG00406: 4.8170045 4.8217626 4.8325825 4.8429399 4.8572987 :EIG00411: 4.8698246 4.8725401 4.8805508 4.8935440 4.9055252 :EIG00416: 4.9106806 4.9167532 4.9285285 4.9350755 4.9444303 :EIG00421: 4.9601701 4.9645909 4.9745880 4.9801614 4.9911475 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- SrIrO3.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.07143 0.10000 0.07143 1 MATRIX SIZE= 850 WEIGHT= 8.00 EIGENVALUES ARE: -6.2129436 -6.2129436 -6.2128117 -6.2128117 -6.2127236 -6.2127236 -6.2126091 -6.2126091 -3.7326481 -3.7326480 -3.7326087 -3.7326087 -3.7325852 -3.7325852 -3.7325713 -3.7325713 -3.7265902 -3.7265902 -3.7265560 -3.7265559 -3.7265324 -3.7265324 -3.7265201 -3.7265200 -3.7169257 -3.7169257 -3.7169130 -3.7169130 -3.7168431 -3.7168431 -3.7168272 -3.7168272 -3.6311837 -3.6311836 -3.6297293 -3.6297291 -3.6290350 -3.6290349 -3.6277702 -3.6277702 -3.5050883 -3.5050883 -3.5050380 -3.5050380 -3.5050159 -3.5050159 -3.5049812 -3.5049812 -3.4990814 -3.4990813 -3.4990600 -3.4990600 -3.4990183 -3.4990182 -3.4990041 -3.4990041 -3.4939085 -3.4939085 -3.4938860 -3.4938860 -3.4938782 -3.4938782 -3.4938276 -3.4938276 -3.4860165 -3.4860164 -3.4859972 -3.4859972 -3.4859296 -3.4859295 -3.4859141 -3.4859141 -2.7678322 -2.7678321 -2.7674496 -2.7674495 -2.7671672 -2.7671672 -2.7668257 -2.7668256 -2.7481926 -2.7481926 -2.7478533 -2.7478533 -2.7476904 -2.7476903 -2.7474525 -2.7474525 -1.8131829 -1.8131829 -1.8113872 -1.8113872 -1.8098653 -1.8098653 -1.8084942 -1.8084942 -0.7911825 -0.7911825 -0.7882226 -0.7882226 -0.7630779 -0.7630779 -0.7430932 -0.7430932 -0.7216350 -0.7216350 -0.7196551 -0.7196551 -0.7161986 -0.7161986 -0.7086007 -0.7086007 -0.6974423 -0.6974423 -0.6918986 -0.6918986 -0.6819706 -0.6819706 -0.6658184 -0.6658184 -0.5475091 -0.5475091 -0.5387590 -0.5387590 -0.5298514 -0.5298514 -0.5260136 -0.5260136 -0.4783844 -0.4783844 -0.4701829 -0.4701829 -0.4667382 -0.4667382 -0.4620653 -0.4620653 -0.4596385 -0.4596385 -0.4437336 -0.4437336 -0.4408337 -0.4408337 -0.4367536 -0.4367536 0.0371446 0.0371446 0.0478326 0.0478326 0.0608065 0.0608065 0.0723226 0.0723226 0.0855207 0.0855207 0.0942907 0.0942907 0.1473907 0.1473907 0.1971662 0.1971662 0.2039109 0.2039109 0.2227107 0.2227107 0.2386700 0.2386700 0.2493602 0.2493602 0.2577021 0.2577022 0.2714179 0.2714179 0.2749028 0.2749028 0.2830619 0.2830619 0.2879739 0.2879739 0.2944867 0.2944868 0.3205244 0.3205245 0.3283694 0.3283695 0.3550661 0.3550661 0.3675641 0.3675641 0.3882043 0.3882044 0.3984967 0.3984967 0.4095014 0.4095014 0.4122876 0.4122876 0.4190117 0.4190118 0.4331012 0.4331012 0.4389718 0.4389718 0.4506675 0.4506675 0.4575585 0.4575585 0.4651086 0.4651086 0.4706848 0.4706848 0.4733336 0.4733336 0.4764951 0.4764951 0.4876034 0.4876034 0.4929797 0.4929797 0.5068666 0.5068666 0.5135890 0.5135890 0.5218719 0.5218719 0.5704674 0.5704674 0.5821414 0.5821414 0.6050262 0.6050262 0.6162409 0.6162409 0.6318571 0.6318571 0.6528832 0.6528832 0.6668426 0.6668426 0.6844435 0.6844435 0.7346510 0.7346510 0.7396516 0.7396516 0.7533034 0.7533034 0.7803228 0.7803229 0.8546144 0.8546144 0.9406757 0.9406757 1.0074179 1.0074179 1.0226458 1.0226458 1.0300678 1.0300678 1.0345855 1.0345855 1.0420595 1.0420595 1.0441788 1.0441788 1.0494991 1.0494991 1.0643742 1.0643742 1.0815006 1.0815006 1.1121579 1.1121579 1.1524393 1.1524393 1.1751415 1.1751415 1.1867459 1.1867459 1.1933851 1.1933851 1.1989305 1.1989305 1.2205503 1.2205503 1.2357987 1.2357987 1.2442045 1.2442045 1.2690757 1.2690757 1.2756880 1.2756880 1.2812190 1.2812190 1.2878426 1.2878426 1.3041286 1.3041286 1.3167534 1.3167534 1.3418060 1.3418060 1.3631072 1.3631072 1.3692649 1.3692650 1.4280355 1.4280355 1.4443350 1.4443350 1.4844727 1.4844727 1.4925251 1.4925251 ******************************************************** ------- SrIrO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :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 = 236.000 :FER : F E R M I - ENERGY = 0.63019 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.249004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1668 5.9720 5.060314.0413 1.0340 1.0339 1.0315 1.1255 0.7985 1.3200 0.7059 1.2882 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0191 -6.1256 5.8304 -3.0362 0.0998 -0.6853 13.9985 -3.5928 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1477 0.2003 0.1417 0.2505 4.9605 0.4648 0.0428 0.2893 QXX QXY QYY QZZ UP TO R :VZZ001: 0.88571 1.65253 -4.65396 3.76825 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307348 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2216 0.1552 0.0138 1.6659 1.6186 1.6494 0.0286 0.0369 0.0288 0.0333 0.0332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8817 -1.8055 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0324 0.3720 0.2140 0.3775 0.1491 0.3503 0.0126 0.3424 QXX QXY QYY QZZ UP TO R :VZZ002: 3.32433 5.89844 -3.94543 0.62110 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.684765 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9302 0.0385 0.0099 1.4041 1.3862 1.2056 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6542 -0.7109 0.0349 -0.8802 0.0062 -1.5962 0.0017 -2.2572 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: 0.0483 0.2872 3.8953 0.3177 0.0323 0.4408 0.0082 0.4359 QXX QXY QYY QZZ UP TO R :VZZ003: -6.63514 0.74876 -4.86639 11.50153 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.664382 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9157 0.0356 0.0090 1.2950 1.3882 1.2930 0.0104 0.0086 0.0079 0.0172 0.0076 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: 1.6556 -0.7089 0.0301 -0.8981 0.0054 -1.6502 0.0015 -2.3066 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: 0.0451 0.3104 3.8856 0.3156 0.0303 0.4608 0.0075 0.4383 QXX QXY QYY QZZ UP TO R :VZZ004: 2.82305 0.73882 -5.69421 2.87116 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.496299559 :XSUM : SUM OF EIGENVALUES = -335.041322884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 43.2068138128 Phidc= 93.7295661522 Eimp-TrlogGimp= -42.7147829575 Tr(Sigma*G)/2-Phidc= -50.5227523394 = 17.5118665964 sum_i Sigma_oo(i)*n(i)/2= 43.8863191627 *n/2= 44.0048165844 :EORB -14.8534165258 ------- SrIrO3.scfc -------- 1.ATOM Ir 14 CORE STATES :1S 001: 1S -5586.566480181 Ry :2S 001: 2S -975.757608561 Ry :2PP001: 2P* -934.538156467 Ry :2P 001: 2P -814.893438590 Ry :3S 001: 3S -227.476795464 Ry :3PP001: 3P* -209.039133720 Ry :3P 001: 3P -182.839691494 Ry :3DD001: 3D* -152.111456263 Ry :3D 001: 3D -146.450735936 Ry :4S 001: 4S -47.772418593 Ry :4PP001: 4P* -39.996230115 Ry :4P 001: 4P -33.799780831 Ry :4DD001: 4D* -21.068244213 Ry :4D 001: 4D -19.918094748 Ry 2.ATOM Sr 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 76.031 73.885 17.936 0.000 :1S 002: 1S -1169.698400093 Ry :2S 002: 2S -157.309267529 Ry :2PP002: 2P* -143.047476832 Ry :2P 002: 2P -138.019474317 Ry :3S 002: 3S -23.308865949 Ry :3PP002: 3P* -18.130089747 Ry :3P 002: 3P -17.359352378 Ry :3DD002: 3D* -8.272509218 Ry :3D 002: 3D -8.138025281 Ry 3.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 325.839 151.609 -288.420 0.000 :1S 003: 1S -36.536919464 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 303.634 121.741 -266.813 -78.635 :1S 004: 1S -36.544061802 Ry ------- SrIrO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7696.889547 0.000000 5496469.270346 5504166.159893 :RTO002: 2 164.086285 0.000000 72195.796065 72359.882350 :RTO003: 3 15.091779 0.000000 304.057446 319.149226 :RTO004: 4 15.086136 0.000000 304.063004 319.149141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.7204000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2489906 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.3069856 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6847655 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6643820 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 556.00000 555.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 29.7247436 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2423928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.3074024 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869559 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6660315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0058204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003343 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0018265 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0013824 :DIS : CHARGE DISTANCE ( 0.0058204 for atom 1 spin 1) 0.0021492 :BIG check (qbig,qrms,qtot) 0.194D-02 0.203D-02 0.215D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 57.53196 DISTAN 0.415D-02 % :CHARG: CLM CHARGE TOTAL 1.98442 DISTAN 0.296D-01 % :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.238D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.150D-01 0.200D+00 0.231D+00 0.150D-01 :DIRM : MEMORY 1/8 RESCALE 2.385 RED 2.044 PRED 1.000 NEXT 0.433 :INFO : DMIXM and Projections 0.150D-01 0.433D+00 :DIRP : |BROYD|= 0.896D-04 |PRATT|= 0.174D-03 ANGLE= 93.1 DEGREES :DIRB : |BROYD|= 0.245D-03 |PRATT|= 0.732D-03 ANGLE= 51.0 DEGREES MSEC1 MIXING SCHEME WITH 0.015 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 29.7248086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2424150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.3074025 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869441 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6660181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -170125.54772925 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 14.181 10.376 9.667 0.000 partial forces :FOR003: 3.ATOM 38.034 7.758 37.234 0.000 partial forces :FOR004: 4.ATOM 62.769 -36.005 46.395 22.160 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.667 0.000 10.376 partial forces :FCA003: 3.ATOM 37.234 0.000 7.758 partial forces :FCA004: 4.ATOM -36.005 46.395 22.160 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 9.667000000 0.000000000 10.376000000 partial forces :FGL003: 3.ATOM 37.234000000 0.000000000 7.758000000 partial forces :FGL004: 4.ATOM -36.005000000 46.395000000 22.160000000 partial forces ------- SrIrO3.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 4 INDEPENDEND AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrIrO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56791 14.89860 10.51255 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1655.17040 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ir VCOUL-ZERO = -0.19280E-01 :EFG001: EFG = -6.64242 *10**21 V / m**2 V20 TOT/SRF= 3.14336 -0.00992 V22 TOT/SRF= 2.99568 0.00966 V22M TOT/SRF= 1.76154 0.06661 V21 TOT/SRF= -0.99014 0.03033 V21M TOT/SRF= -4.03915 -0.08540 1.18086 1.76154 -0.99014 0.83894 0.00000 0.00000 1.76154 -4.81050 -4.03915 0.00000 -6.64242 0.00000 -0.99014 -4.03915 3.62964 0.00000 0.00000 5.80348 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1776 -0.3835 0.0286 1.0000 -0.4442 0.3962 0.3761 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.9 :ETA001: ASYMM. ETA = 0.74740 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.23948E+00 :EFG002: EFG = -7.28386 *10**21 V / m**2 V20 TOT/SRF= 0.55518 0.00432 V22 TOT/SRF= 3.63941 0.01957 V22M TOT/SRF= 5.93655 0.03781 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.31888 5.93655 0.00000 6.64279 0.00000 0.00000 5.93655 -3.95994 0.00000 0.00000 -7.28386 0.00000 0.00000 0.00000 0.64106 0.00000 0.00000 0.64106 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5599 0.0000 0.5599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 29.2 :ETA002: ASYMM. ETA = 0.82398 ATOMNUMBER= 3 O VCOUL-ZERO = 0.65585E+00 :EFG003: EFG = 12.81598 *10**21 V / m**2 V20 TOT/SRF= 11.09897 1.01106 V22 TOT/SRF= -1.12978 -0.17303 V22M TOT/SRF= 0.79008 0.02565 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.53777 0.79008 0.00000 -7.78663 0.00000 0.00000 0.79008 -5.27821 0.00000 0.00000 -5.02936 0.00000 0.00000 0.00000 12.81598 0.00000 0.00000 12.81598 MAIN DIRECTIONS OF THE EFG 1.0000 0.3150 0.0000 -0.3150 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.5 :ETA003: ASYMM. ETA = 0.21514 ATOMNUMBER= 4 O VCOUL-ZERO = 0.66495E+00 :EFG004: EFG = 12.60770 *10**21 V / m**2 V20 TOT/SRF= 2.72896 0.21834 V22 TOT/SRF= 4.76307 0.44474 V22M TOT/SRF= 0.57754 -0.12143 V21 TOT/SRF= 9.35364 0.82098 V21M TOT/SRF= 1.21427 0.09197 3.18750 0.57754 9.35364 12.60770 0.00000 0.00000 0.57754 -6.33864 1.21427 0.00000 -6.76988 0.00000 9.35364 1.21427 3.15114 0.00000 0.00000 -5.83782 MAIN DIRECTIONS OF THE EFG 0.9987 0.4982 -0.9692 0.0945 1.0000 1.0000 1.0000 -0.5921 0.8734 :ANG004: ANGLE WITH OLD X-AXIS = 47.5 :ETA004: ASYMM. ETA = 0.07393 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 63.939 -63.405 -8.240 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 355.987 -143.834 325.635 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 364.866 -157.738 313.187 100.798 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216955E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216955E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387057E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435407E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435407E-02 :DEN : DENSITY INTEGRALS = -66556.08795949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11430 -1.11430 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.78739 -0.78739 :VZERO:v0,v0c,v0x -2.03480 -1.11430 -0.92050 v5,v5c,v5x -2.03480 -1.11430 -0.92050 :VZERY:v0,v0c,v0x -1.74994 -0.78739 -0.96255 v5,v5c,v5x -1.74994 -0.78739 -0.96255 :VZERX:v0,v0c,v0x -1.89869 -0.99648 -0.90221 v5,v5c,v5x -1.89869 -0.99648 -0.90221 ------- SrIrO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -6.2490 E(BOTTOM)= -6.432 E(TOP)= -6.066 LOCAL ORBITAL :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1045 E(BOTTOM)= -3.588 E(TOP)= -2.621 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 APW+lo :E3_0001: E( 3)= -3.5965 E(BOTTOM)= -3.610 E(TOP)= -3.583 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.485 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -1.8620 E(BOTTOM)= -2.464 E(TOP)= -1.260 LOCAL ORBITAL :E1_0002: E( 1)= -0.4390 E(BOTTOM)= -1.306 E(TOP)= 0.428 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6680 E(BOTTOM)= -1.614 E(TOP)= 0.278 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6680 E(BOTTOM)= -1.612 E(TOP)= 0.276 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.07143 0.10000 0.07143 1 :RKM : MATRIX SIZE 1944LOs: 200 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2129239 -6.2127919 -6.2127038 -6.2125894 -3.6041707 :EIG00006: -3.6041271 -3.6041237 -3.6041146 -3.6028297 -3.6027980 :EIG00011: -3.6027702 -3.6027389 -3.5992486 -3.5992427 -3.5991813 :EIG00016: -3.5991687 -3.5939170 -3.5938649 -3.5938573 -3.5938373 :EIG00021: -3.5926363 -3.5925950 -3.5925825 -3.5925391 -3.5858179 :EIG00026: -3.5858018 -3.5857757 -3.5857510 -3.5809156 -3.5808591 :EIG00031: -3.5808177 -3.5808135 -3.0494369 -3.0492671 -3.0487937 :EIG00036: -3.0484761 -3.0426138 -3.0425829 -3.0425766 -3.0424456 :EIG00041: -3.0179927 -3.0179103 -3.0175344 -3.0174985 -1.8131858 :EIG00046: -1.8113998 -1.8098680 -1.8084964 -0.7910849 -0.7877811 :EIG00051: -0.7626272 -0.7427366 -0.7209621 -0.7199180 -0.7160163 :EIG00056: -0.7084500 -0.6942259 -0.6932116 -0.6844013 -0.6676452 :EIG00061: -0.5076746 -0.4987048 -0.4971901 -0.4915167 -0.4903455 :EIG00066: -0.4891853 -0.4886078 -0.4851563 -0.4803941 -0.4588580 :EIG00071: -0.4571403 -0.4547874 0.0379464 0.0506159 0.0618383 :EIG00076: 0.0753717 0.0876714 0.0969155 0.1466091 0.1976385 :EIG00081: 0.2036476 0.2232431 0.2481947 0.2518838 0.2597768 :EIG00086: 0.2695474 0.2776950 0.2825557 0.2861676 0.2880500 :EIG00091: 0.3167128 0.3259583 0.3549952 0.3684127 0.3976538 :EIG00096: 0.4042204 0.4120913 0.4144122 0.4251840 0.4283181 :EIG00101: 0.4389443 0.4508701 0.4581179 0.4654065 0.4710359 :EIG00106: 0.4740126 0.4780463 0.4876758 0.4938168 0.5086968 :EIG00111: 0.5144324 0.5158866 0.5772556 0.5812168 0.6058498 :EIG00116: 0.6220428 0.6264701 0.6619553 0.6651721 0.6676265 :EIG00121: 0.7363406 0.7368187 0.7460113 0.7738708 0.8509228 :EIG00126: 0.9405196 1.0072030 1.0218476 1.0302906 1.0346181 :EIG00131: 1.0359263 1.0439848 1.0465567 1.0638648 1.0813116 :EIG00136: 1.1120941 1.1522835 1.1752571 1.1865672 1.1927584 :EIG00141: 1.1989119 1.2205482 1.2355295 1.2446935 1.2691778 :EIG00146: 1.2757136 1.2808143 1.2876824 1.3040871 1.3166654 :EIG00151: 1.3418332 1.3633504 1.3693028 1.4286582 1.4446976 :EIG00156: 1.4854436 1.4940467 1.5056467 1.5146829 1.5562206 :EIG00161: 1.5810901 1.5984664 1.6139968 1.6311393 1.6665817 :EIG00166: 1.6785102 1.6827758 1.6906268 1.7152492 1.7243218 :EIG00171: 1.7639935 1.7964981 1.8169460 1.8327978 1.8512687 :EIG00176: 1.9048078 1.9100207 1.9271532 1.9402697 1.9648758 :EIG00181: 1.9850671 1.9878594 2.0204892 2.0394318 2.0469346 :EIG00186: 2.0601568 2.0694424 2.0903303 2.1028354 2.1411136 :EIG00191: 2.1470929 2.1532648 2.1784264 2.2046138 2.2068730 :EIG00196: 2.2457501 2.2654279 2.2738512 2.2842168 2.2970963 :EIG00201: 2.3127053 2.3153457 2.3298173 2.3380833 2.3522112 :EIG00206: 2.3627030 2.3826169 2.3870584 2.3940112 2.4005247 :EIG00211: 2.4115383 2.4246736 2.4410107 2.4576908 2.4935018 :EIG00216: 2.4993496 2.5003749 2.5272666 2.5418335 2.5561870 :EIG00221: 2.5832585 2.6022519 2.6130593 2.6486503 2.6676646 :EIG00226: 2.6717444 2.6857807 2.6954785 2.7107496 2.7207589 :EIG00231: 2.7300674 2.7462521 2.7612956 2.7664852 2.7806691 :EIG00236: 2.7959491 2.8070083 2.8136644 2.8273714 2.8390820 :EIG00241: 2.8440316 2.8678346 2.8773951 2.8870236 2.9005248 :EIG00246: 2.9061136 2.9224610 2.9327267 2.9486748 2.9511299 :EIG00251: 2.9654634 2.9723314 2.9775528 2.9931750 3.0061506 :EIG00256: 3.0080351 3.0136521 3.0334591 3.0479878 3.0653160 :EIG00261: 3.0794782 3.0956323 3.1075809 3.1146946 3.1275583 :EIG00266: 3.1444672 3.1543050 3.1756946 3.1829438 3.1948510 :EIG00271: 3.2062894 3.2268525 3.2348925 3.2378642 3.2599047 :EIG00276: 3.2755878 3.2878179 3.3061981 3.3291923 3.3464118 :EIG00281: 3.3612236 3.3694461 3.3831551 3.3945571 3.4183782 :EIG00286: 3.4335178 3.4421623 3.4521741 3.4684119 3.4773725 :EIG00291: 3.4822422 3.5005037 3.5120067 3.5187831 3.5310185 :EIG00296: 3.5419787 3.5455600 3.5602657 3.5684686 3.5934099 :EIG00301: 3.5982753 3.6012470 3.6147125 3.6306477 3.6408923 :EIG00306: 3.6498304 3.6611479 3.6869143 3.6983892 3.7029502 :EIG00311: 3.7195254 3.7253696 3.7365386 3.7400354 3.7577054 :EIG00316: 3.7611829 3.7791721 3.7939124 3.7999524 3.8057707 :EIG00321: 3.8186795 3.8383230 3.8423997 3.8543883 3.8704094 :EIG00326: 3.8784816 3.8902470 3.9020386 3.9192198 3.9307955 :EIG00331: 3.9347071 3.9527032 3.9574589 3.9602074 3.9734153 :EIG00336: 3.9791669 3.9952392 4.0013565 4.0113577 4.0208418 :EIG00341: 4.0251856 4.0380323 4.0520800 4.0622822 4.0704407 :EIG00346: 4.0796721 4.0871274 4.0931726 4.0986737 4.1111428 :EIG00351: 4.1199056 4.1350764 4.1484741 4.1574534 4.1800038 :EIG00356: 4.1879326 4.2070289 4.2224027 4.2396479 4.2452786 :EIG00361: 4.2806224 4.2907493 4.3030037 4.3136396 4.3201971 :EIG00366: 4.3263404 4.3439700 4.3681485 4.3856774 4.3910453 :EIG00371: 4.4053331 4.4258126 4.4405332 4.4513540 4.4578878 :EIG00376: 4.4731937 4.4826512 4.4856759 4.5013650 4.5063468 :EIG00381: 4.5173451 4.5410494 4.5565371 4.5608986 4.5756849 :EIG00386: 4.5866080 4.6161623 4.6208528 4.6322093 4.6377026 :EIG00391: 4.6470436 4.6548767 4.6659926 4.6755814 4.6851533 :EIG00396: 4.7078317 4.7165510 4.7354028 4.7451555 4.7502930 :EIG00401: 4.7666421 4.7762482 4.7867321 4.7968205 4.8127524 :EIG00406: 4.8170044 4.8217631 4.8325821 4.8429398 4.8572978 :EIG00411: 4.8698250 4.8725395 4.8805508 4.8935442 4.9055249 :EIG00416: 4.9106805 4.9167531 4.9285279 4.9350752 4.9444305 :EIG00421: 4.9601691 4.9645918 4.9745881 4.9801616 4.9911481 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- SrIrO3.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.07143 0.10000 0.07143 1 MATRIX SIZE= 850 WEIGHT= 8.00 EIGENVALUES ARE: -6.2129239 -6.2129239 -6.2127919 -6.2127919 -6.2127038 -6.2127038 -6.2125894 -6.2125894 -3.7326266 -3.7326266 -3.7325873 -3.7325873 -3.7325638 -3.7325637 -3.7325500 -3.7325500 -3.7265666 -3.7265665 -3.7265324 -3.7265324 -3.7265088 -3.7265088 -3.7264965 -3.7264965 -3.7169014 -3.7169014 -3.7168887 -3.7168886 -3.7168189 -3.7168188 -3.7168029 -3.7168029 -3.6311646 -3.6311645 -3.6297101 -3.6297099 -3.6290158 -3.6290157 -3.6277511 -3.6277510 -3.5050674 -3.5050674 -3.5050172 -3.5050171 -3.5049950 -3.5049950 -3.5049603 -3.5049603 -3.4990588 -3.4990588 -3.4990375 -3.4990375 -3.4989957 -3.4989957 -3.4989816 -3.4989816 -3.4938847 -3.4938847 -3.4938623 -3.4938623 -3.4938545 -3.4938544 -3.4938038 -3.4938038 -3.4859922 -3.4859922 -3.4859730 -3.4859730 -3.4859053 -3.4859053 -3.4858899 -3.4858899 -2.7678169 -2.7678168 -2.7674342 -2.7674341 -2.7671519 -2.7671518 -2.7668103 -2.7668102 -2.7481720 -2.7481720 -2.7478327 -2.7478327 -2.7476697 -2.7476697 -2.7474319 -2.7474319 -1.8131850 -1.8131850 -1.8113893 -1.8113893 -1.8098675 -1.8098675 -1.8084963 -1.8084963 -0.7911896 -0.7911896 -0.7882301 -0.7882301 -0.7630841 -0.7630841 -0.7431005 -0.7431004 -0.7216431 -0.7216431 -0.7196632 -0.7196632 -0.7162052 -0.7162052 -0.7086085 -0.7086085 -0.6974501 -0.6974501 -0.6919062 -0.6919062 -0.6819797 -0.6819797 -0.6658259 -0.6658259 -0.5475117 -0.5475117 -0.5387614 -0.5387614 -0.5298539 -0.5298539 -0.5260165 -0.5260165 -0.4783868 -0.4783868 -0.4701852 -0.4701852 -0.4667405 -0.4667405 -0.4620677 -0.4620677 -0.4596407 -0.4596407 -0.4437365 -0.4437365 -0.4408366 -0.4408366 -0.4367567 -0.4367566 0.0371435 0.0371435 0.0478338 0.0478338 0.0608062 0.0608062 0.0723232 0.0723233 0.0855230 0.0855230 0.0942930 0.0942930 0.1473888 0.1473888 0.1971664 0.1971664 0.2039103 0.2039103 0.2227126 0.2227126 0.2386654 0.2386654 0.2493601 0.2493602 0.2576993 0.2576994 0.2714158 0.2714159 0.2749020 0.2749020 0.2830613 0.2830613 0.2879746 0.2879746 0.2944819 0.2944820 0.3205204 0.3205205 0.3283654 0.3283655 0.3550589 0.3550589 0.3675584 0.3675584 0.3882080 0.3882080 0.3985008 0.3985008 0.4094993 0.4094994 0.4122861 0.4122861 0.4190091 0.4190091 0.4330982 0.4330982 0.4389660 0.4389660 0.4506607 0.4506607 0.4575513 0.4575513 0.4651022 0.4651022 0.4706785 0.4706785 0.4733265 0.4733265 0.4764895 0.4764895 0.4876001 0.4876001 0.4929751 0.4929751 0.5068601 0.5068601 0.5135825 0.5135825 0.5218735 0.5218735 0.5704738 0.5704738 0.5821474 0.5821474 0.6050328 0.6050328 0.6162452 0.6162452 0.6318624 0.6318624 0.6528876 0.6528876 0.6668461 0.6668461 0.6844486 0.6844486 0.7346582 0.7346582 0.7396586 0.7396586 0.7533105 0.7533105 0.7803312 0.7803312 0.8546205 0.8546205 0.9406748 0.9406748 1.0074184 1.0074184 1.0226480 1.0226480 1.0300687 1.0300687 1.0345878 1.0345878 1.0420601 1.0420601 1.0441774 1.0441774 1.0495002 1.0495002 1.0643731 1.0643731 1.0814985 1.0814986 1.1121555 1.1121555 1.1524368 1.1524368 1.1751412 1.1751412 1.1867427 1.1867427 1.1933838 1.1933838 1.1989291 1.1989291 1.2205485 1.2205485 1.2357977 1.2357977 1.2442028 1.2442028 1.2690733 1.2690733 1.2756854 1.2756854 1.2812160 1.2812160 1.2878403 1.2878403 1.3041266 1.3041266 1.3167517 1.3167517 1.3418044 1.3418044 1.3631072 1.3631072 1.3692654 1.3692654 1.4280330 1.4280330 1.4443337 1.4443337 1.4844719 1.4844719 1.4925232 1.4925233 ******************************************************** ------- SrIrO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :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 = 236.000 :FER : F E R M I - ENERGY = 0.62948 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.248864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1668 5.9720 5.060214.0413 1.0340 1.0339 1.0315 1.1254 0.7985 1.3201 0.7058 1.2884 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0191 -6.1256 5.8304 -3.0361 0.0998 -0.6853 13.9985 -3.5928 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1477 0.1935 0.1416 0.2465 4.9604 0.4756 0.0428 0.2859 QXX QXY QYY QZZ UP TO R :VZZ001: 0.88149 1.61613 -4.66289 3.78140 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2215 0.1552 0.0138 1.6659 1.6186 1.6494 0.0286 0.0369 0.0288 0.0333 0.0332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8817 -1.8055 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0324 0.3665 0.2140 0.3740 0.1491 0.3474 0.0126 0.3410 QXX QXY QYY QZZ UP TO R :VZZ002: 3.32297 5.89980 -3.94548 0.62251 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.684801 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9302 0.0385 0.0099 1.4041 1.3863 1.2056 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6542 -0.7109 0.0349 -0.8802 0.0062 -1.5962 0.0017 -2.2572 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: 0.0483 0.2818 3.8953 0.3119 0.0323 0.4575 0.0082 0.4370 QXX QXY QYY QZZ UP TO R :VZZ003: -6.63518 0.74384 -4.86969 11.50487 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.664618 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9159 0.0356 0.0090 1.2951 1.3883 1.2931 0.0104 0.0086 0.0079 0.0172 0.0076 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: 1.6556 -0.7089 0.0301 -0.8981 0.0054 -1.6502 0.0015 -2.3066 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: 0.0451 0.3059 3.8858 0.3116 0.0302 0.4723 0.0075 0.4409 QXX QXY QYY QZZ UP TO R :VZZ004: 2.82555 0.73805 -5.69777 2.87223 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.492668485 :XSUM : SUM OF EIGENVALUES = -335.050417169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 43.1304092543 Phidc= 93.6222621706 Eimp-TrlogGimp= -42.5821177929 Tr(Sigma*G)/2-Phidc= -50.4918529162 = 17.4970607391 sum_i Sigma_oo(i)*n(i)/2= 43.8106830625 *n/2= 43.9172763467 :EORB -14.8443322621 ------- SrIrO3.scfc -------- 1.ATOM Ir 14 CORE STATES :1S 001: 1S -5586.566452977 Ry :2S 001: 2S -975.757581677 Ry :2PP001: 2P* -934.538129482 Ry :2P 001: 2P -814.893411668 Ry :3S 001: 3S -227.476769704 Ry :3PP001: 3P* -209.039107874 Ry :3P 001: 3P -182.839665783 Ry :3DD001: 3D* -152.111430313 Ry :3D 001: 3D -146.450710030 Ry :4S 001: 4S -47.772394818 Ry :4PP001: 4P* -39.996206361 Ry :4P 001: 4P -33.799757334 Ry :4DD001: 4D* -21.068220785 Ry :4D 001: 4D -19.918071403 Ry 2.ATOM Sr 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.946 73.804 17.913 0.000 :1S 002: 1S -1169.698402357 Ry :2S 002: 2S -157.309269765 Ry :2PP002: 2P* -143.047479073 Ry :2P 002: 2P -138.019476557 Ry :3S 002: 3S -23.308868147 Ry :3PP002: 3P* -18.130091945 Ry :3P 002: 3P -17.359354576 Ry :3DD002: 3D* -8.272511417 Ry :3D 002: 3D -8.138027479 Ry 3.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 325.831 151.603 -288.414 0.000 :1S 003: 1S -36.536937786 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 303.629 121.740 -266.807 -78.636 :1S 004: 1S -36.544084264 Ry ------- SrIrO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7696.852496 0.000000 5496469.267895 5504166.120391 :RTO002: 2 164.086144 0.000000 72195.796067 72359.882211 :RTO003: 3 15.091702 0.000000 304.057456 319.149157 :RTO004: 4 15.085872 0.000000 304.063015 319.148887 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.7190119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2488503 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.3069646 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6848010 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6646185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 556.00000 555.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 29.7248086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2424150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.3074025 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869441 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6660181 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0056969 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003513 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0017835 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0011694 :DIS : CHARGE DISTANCE ( 0.0056969 for atom 1 spin 1) 0.0020341 :BIG check (qbig,qrms,qtot) 0.190D-02 0.196D-02 0.203D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 57.53196 DISTAN 0.448D-02 % :CHARG: CLM CHARGE TOTAL 1.98442 DISTAN 0.291D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.254D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.152D-01 0.200D+00 0.410D+00 0.152D-01 :DIRM : MEMORY 2/8 RESCALE 2.543 RED 0.988 PRED 0.433 NEXT 0.244 :INFO : DMIXM and Projections 0.152D-01 0.244D+00 :DIRP : |BROYD|= 0.374D-03 |PRATT|= 0.203D-03 ANGLE= 98.2 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.735D-03 ANGLE= 138.0 DEGREES MSEC1 MIXING SCHEME WITH 0.015 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 29.7246068 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2422903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.3074053 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6870086 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6660720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -170125.53651301 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 14.202 10.399 9.673 0.000 partial forces :FOR003: 3.ATOM 38.023 7.769 37.221 0.000 partial forces :FOR004: 4.ATOM 62.754 -35.998 46.380 22.162 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.673 0.000 10.399 partial forces :FCA003: 3.ATOM 37.221 0.000 7.769 partial forces :FCA004: 4.ATOM -35.998 46.380 22.162 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 9.673000000 0.000000000 10.399000000 partial forces :FGL003: 3.ATOM 37.221000000 0.000000000 7.769000000 partial forces :FGL004: 4.ATOM -35.998000000 46.380000000 22.162000000 partial forces ------- SrIrO3.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 4 INDEPENDEND AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrIrO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56791 14.89860 10.51255 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1655.17040 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ir VCOUL-ZERO = -0.19336E-01 :EFG001: EFG = -6.62611 *10**21 V / m**2 V20 TOT/SRF= 3.13840 -0.00994 V22 TOT/SRF= 2.99123 0.00964 V22M TOT/SRF= 1.75004 0.06654 V21 TOT/SRF= -0.99470 0.03031 V21M TOT/SRF= -4.02853 -0.08533 1.17927 1.75004 -0.99470 0.83333 0.00000 0.00000 1.75004 -4.80318 -4.02853 0.00000 -6.62611 0.00000 -0.99470 -4.02853 3.62391 0.00000 0.00000 5.79279 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1763 -0.3839 0.0274 1.0000 -0.4436 0.3960 0.3759 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.9 :ETA001: ASYMM. ETA = 0.74847 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.23949E+00 :EFG002: EFG = -7.28376 *10**21 V / m**2 V20 TOT/SRF= 0.55477 0.00431 V22 TOT/SRF= 3.63939 0.01957 V22M TOT/SRF= 5.93673 0.03781 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.31909 5.93673 0.00000 6.64317 0.00000 0.00000 5.93673 -3.95968 0.00000 0.00000 -7.28376 0.00000 0.00000 0.00000 0.64059 0.00000 0.00000 0.64059 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5599 0.0000 0.5599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 29.2 :ETA002: ASYMM. ETA = 0.82410 ATOMNUMBER= 3 O VCOUL-ZERO = 0.65586E+00 :EFG003: EFG = 12.81805 *10**21 V / m**2 V20 TOT/SRF= 11.10076 1.01117 V22 TOT/SRF= -1.13158 -0.17306 V22M TOT/SRF= 0.78886 0.02564 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.54061 0.78886 0.00000 -7.78844 0.00000 0.00000 0.78886 -5.27744 0.00000 0.00000 -5.02961 0.00000 0.00000 0.00000 12.81805 0.00000 0.00000 12.81805 MAIN DIRECTIONS OF THE EFG 1.0000 0.3142 0.0000 -0.3142 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.4 :ETA003: ASYMM. ETA = 0.21523 ATOMNUMBER= 4 O VCOUL-ZERO = 0.66496E+00 :EFG004: EFG = 12.60971 *10**21 V / m**2 V20 TOT/SRF= 2.72888 0.21837 V22 TOT/SRF= 4.76300 0.44477 V22M TOT/SRF= 0.57636 -0.12144 V21 TOT/SRF= 9.35569 0.82108 V21M TOT/SRF= 1.21580 0.09201 3.18748 0.57636 9.35569 12.60971 0.00000 0.00000 0.57636 -6.33852 1.21580 0.00000 -6.77247 0.00000 9.35569 1.21580 3.15104 0.00000 0.00000 -5.83725 MAIN DIRECTIONS OF THE EFG 0.9987 0.5001 -0.9660 0.0945 1.0000 1.0000 1.0000 -0.5940 0.8702 :ANG004: ANGLE WITH OLD X-AXIS = 47.4 :ETA004: ASYMM. ETA = 0.07417 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 64.317 -63.767 -8.389 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 356.083 -143.898 325.712 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 364.944 -157.786 313.253 100.797 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216933E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216933E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387055E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522381E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522381E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435401E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435401E-02 :DEN : DENSITY INTEGRALS = -66556.05766774 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11431 -1.11431 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.78740 -0.78740 :VZERO:v0,v0c,v0x -2.03481 -1.11431 -0.92050 v5,v5c,v5x -2.03481 -1.11431 -0.92050 :VZERY:v0,v0c,v0x -1.74995 -0.78740 -0.96255 v5,v5c,v5x -1.74995 -0.78740 -0.96255 :VZERX:v0,v0c,v0x -1.89870 -0.99649 -0.90221 v5,v5c,v5x -1.89870 -0.99649 -0.90221 ------- SrIrO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -6.2490 E(BOTTOM)= -6.432 E(TOP)= -6.066 LOCAL ORBITAL :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1045 E(BOTTOM)= -3.588 E(TOP)= -2.621 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 APW+lo :E3_0001: E( 3)= -3.5970 E(BOTTOM)= -3.610 E(TOP)= -3.584 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.485 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -1.8620 E(BOTTOM)= -2.464 E(TOP)= -1.260 LOCAL ORBITAL :E1_0002: E( 1)= -0.4390 E(BOTTOM)= -1.306 E(TOP)= 0.428 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6680 E(BOTTOM)= -1.614 E(TOP)= 0.278 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6680 E(BOTTOM)= -1.612 E(TOP)= 0.276 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.07143 0.10000 0.07143 1 :RKM : MATRIX SIZE 1944LOs: 200 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2130327 -6.2129008 -6.2128127 -6.2126982 -3.6042911 :EIG00006: -3.6042475 -3.6042441 -3.6042350 -3.6029495 -3.6029178 :EIG00011: -3.6028901 -3.6028587 -3.5993748 -3.5993690 -3.5993076 :EIG00016: -3.5992949 -3.5940409 -3.5939889 -3.5939813 -3.5939612 :EIG00021: -3.5927658 -3.5927245 -3.5927120 -3.5926686 -3.5859503 :EIG00026: -3.5859343 -3.5859081 -3.5858834 -3.5810461 -3.5809896 :EIG00031: -3.5809482 -3.5809439 -3.0495259 -3.0493561 -3.0488827 :EIG00036: -3.0485650 -3.0427092 -3.0426782 -3.0426721 -3.0425408 :EIG00041: -3.0181095 -3.0180272 -3.0176514 -3.0176154 -1.8131709 :EIG00046: -1.8113849 -1.8098531 -1.8084815 -0.7910544 -0.7877535 :EIG00051: -0.7625945 -0.7427038 -0.7209316 -0.7198858 -0.7159846 :EIG00056: -0.7084191 -0.6941909 -0.6931777 -0.6843676 -0.6676096 :EIG00061: -0.5076604 -0.4986892 -0.4971757 -0.4915015 -0.4903310 :EIG00066: -0.4891704 -0.4885927 -0.4851409 -0.4803789 -0.4588411 :EIG00071: -0.4571229 -0.4547691 0.0379495 0.0506062 0.0618323 :EIG00076: 0.0753585 0.0876554 0.0968997 0.1466104 0.1976342 :EIG00081: 0.2036424 0.2232301 0.2482045 0.2518870 0.2597897 :EIG00086: 0.2695551 0.2776959 0.2825514 0.2861860 0.2880409 :EIG00091: 0.3167284 0.3259777 0.3550260 0.3684390 0.3976533 :EIG00096: 0.4042146 0.4121037 0.4144036 0.4251885 0.4283021 :EIG00101: 0.4389660 0.4508961 0.4581442 0.4654339 0.4710595 :EIG00106: 0.4740471 0.4780537 0.4876798 0.4938262 0.5087257 :EIG00111: 0.5144527 0.5158816 0.5772204 0.5811677 0.6058047 :EIG00116: 0.6220189 0.6264448 0.6619245 0.6651459 0.6676003 :EIG00121: 0.7362977 0.7367760 0.7459704 0.7738268 0.8508866 :EIG00126: 0.9405218 1.0072027 1.0218275 1.0302837 1.0346064 :EIG00131: 1.0359072 1.0439944 1.0465565 1.0638703 1.0813240 :EIG00136: 1.1121072 1.1522969 1.1752596 1.1865828 1.1927658 :EIG00141: 1.1989215 1.2205575 1.2355368 1.2447032 1.2691914 :EIG00146: 1.2757270 1.2808292 1.2876946 1.3040994 1.3166747 :EIG00151: 1.3418416 1.3633501 1.3693008 1.4286689 1.4447011 :EIG00156: 1.4854429 1.4940543 1.5056488 1.5146865 1.5562118 :EIG00161: 1.5810998 1.5984801 1.6140056 1.6311482 1.6665980 :EIG00166: 1.6785199 1.6827774 1.6906415 1.7152477 1.7243257 :EIG00171: 1.7639923 1.7965004 1.8169539 1.8327975 1.8512690 :EIG00176: 1.9048094 1.9100234 1.9271532 1.9402646 1.9648789 :EIG00181: 1.9850685 1.9878542 2.0204854 2.0394366 2.0469334 :EIG00186: 2.0601535 2.0694473 2.0903341 2.1028376 2.1411159 :EIG00191: 2.1470896 2.1532694 2.1784285 2.2046140 2.2068707 :EIG00196: 2.2457478 2.2654259 2.2738558 2.2842192 2.2970943 :EIG00201: 2.3127042 2.3153515 2.3298170 2.3380863 2.3522127 :EIG00206: 2.3627087 2.3826177 2.3870545 2.3940096 2.4005334 :EIG00211: 2.4115422 2.4246740 2.4410128 2.4576990 2.4935062 :EIG00216: 2.4993588 2.5003737 2.5272757 2.5418422 2.5561906 :EIG00221: 2.5832642 2.6022573 2.6130669 2.6486534 2.6676679 :EIG00226: 2.6717456 2.6857821 2.6954794 2.7107517 2.7207620 :EIG00231: 2.7300734 2.7462517 2.7612914 2.7664880 2.7806749 :EIG00236: 2.7959458 2.8070127 2.8136641 2.8273680 2.8390785 :EIG00241: 2.8440186 2.8678350 2.8773832 2.8870231 2.9005235 :EIG00246: 2.9061084 2.9224567 2.9327252 2.9486694 2.9511296 :EIG00251: 2.9654700 2.9723259 2.9775519 2.9931738 3.0061435 :EIG00256: 3.0080316 3.0136531 3.0334576 3.0479869 3.0653085 :EIG00261: 3.0794776 3.0956298 3.1075768 3.1146899 3.1275548 :EIG00266: 3.1444604 3.1542990 3.1756931 3.1829406 3.1948416 :EIG00271: 3.2062898 3.2268487 3.2348918 3.2378599 3.2598994 :EIG00276: 3.2755892 3.2878159 3.3061966 3.3291815 3.3464123 :EIG00281: 3.3612234 3.3694468 3.3831493 3.3945544 3.4183748 :EIG00286: 3.4335138 3.4421601 3.4521740 3.4684080 3.4773658 :EIG00291: 3.4822395 3.5004983 3.5120039 3.5187851 3.5310156 :EIG00296: 3.5419758 3.5455564 3.5602599 3.5684670 3.5934092 :EIG00301: 3.5982796 3.6012481 3.6147105 3.6306456 3.6408938 :EIG00306: 3.6498324 3.6611513 3.6869150 3.6983898 3.7029479 :EIG00311: 3.7195259 3.7253697 3.7365379 3.7400412 3.7577079 :EIG00316: 3.7611900 3.7791693 3.7939159 3.7999584 3.8057729 :EIG00321: 3.8186825 3.8383263 3.8424032 3.8543909 3.8704097 :EIG00326: 3.8784795 3.8902415 3.9020350 3.9192201 3.9307889 :EIG00331: 3.9347116 3.9527046 3.9574651 3.9602057 3.9734148 :EIG00336: 3.9791692 3.9952387 4.0013554 4.0113580 4.0208446 :EIG00341: 4.0251843 4.0380381 4.0520786 4.0622824 4.0704386 :EIG00346: 4.0796759 4.0871222 4.0931761 4.0986792 4.1111462 :EIG00351: 4.1199013 4.1350733 4.1484769 4.1574530 4.1800083 :EIG00356: 4.1879355 4.2070273 4.2224013 4.2396462 4.2452766 :EIG00361: 4.2806214 4.2907486 4.3030040 4.3136397 4.3201991 :EIG00366: 4.3263396 4.3439678 4.3681474 4.3856767 4.3910421 :EIG00371: 4.4053301 4.4258096 4.4405314 4.4513566 4.4578847 :EIG00376: 4.4731984 4.4826543 4.4856713 4.5013619 4.5063462 :EIG00381: 4.5173440 4.5410511 4.5565405 4.5608970 4.5756910 :EIG00386: 4.5866114 4.6161610 4.6208519 4.6322057 4.6377004 :EIG00391: 4.6470378 4.6548722 4.6659901 4.6755797 4.6851522 :EIG00396: 4.7078344 4.7165488 4.7353993 4.7451571 4.7502957 :EIG00401: 4.7666390 4.7762451 4.7867329 4.7968238 4.8127488 :EIG00406: 4.8170048 4.8217602 4.8325828 4.8429397 4.8573019 :EIG00411: 4.8698231 4.8725415 4.8805508 4.8935421 4.9055253 :EIG00416: 4.9106804 4.9167525 4.9285295 4.9350759 4.9444287 :EIG00421: 4.9601726 4.9645879 4.9745871 4.9801594 4.9911452 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- SrIrO3.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.07143 0.10000 0.07143 1 MATRIX SIZE= 850 WEIGHT= 8.00 EIGENVALUES ARE: -6.2130327 -6.2130327 -6.2129008 -6.2129008 -6.2128127 -6.2128127 -6.2126982 -6.2126982 -3.7327444 -3.7327444 -3.7327051 -3.7327051 -3.7326816 -3.7326816 -3.7326677 -3.7326677 -3.7266908 -3.7266908 -3.7266566 -3.7266566 -3.7266330 -3.7266330 -3.7266207 -3.7266207 -3.7170289 -3.7170289 -3.7170162 -3.7170162 -3.7169463 -3.7169463 -3.7169304 -3.7169304 -3.6312695 -3.6312693 -3.6298150 -3.6298148 -3.6291207 -3.6291206 -3.6278559 -3.6278559 -3.5051894 -3.5051894 -3.5051392 -3.5051392 -3.5051170 -3.5051170 -3.5050823 -3.5050823 -3.4991856 -3.4991856 -3.4991643 -3.4991643 -3.4991225 -3.4991225 -3.4991084 -3.4991084 -3.4940154 -3.4940154 -3.4939930 -3.4939929 -3.4939851 -3.4939851 -3.4939345 -3.4939345 -3.4861255 -3.4861255 -3.4861062 -3.4861062 -3.4860386 -3.4860386 -3.4860231 -3.4860231 -2.7679066 -2.7679065 -2.7675241 -2.7675240 -2.7672418 -2.7672417 -2.7669003 -2.7669003 -2.7482790 -2.7482790 -2.7479397 -2.7479397 -2.7477769 -2.7477768 -2.7475390 -2.7475390 -1.8131701 -1.8131701 -1.8113744 -1.8113744 -1.8098526 -1.8098526 -1.8084814 -1.8084814 -0.7911591 -0.7911591 -0.7882025 -0.7882025 -0.7630515 -0.7630515 -0.7430678 -0.7430678 -0.7216128 -0.7216128 -0.7196312 -0.7196312 -0.7161736 -0.7161736 -0.7085776 -0.7085776 -0.6974163 -0.6974163 -0.6918716 -0.6918716 -0.6819460 -0.6819460 -0.6657904 -0.6657904 -0.5474962 -0.5474962 -0.5387460 -0.5387460 -0.5298381 -0.5298381 -0.5259995 -0.5259995 -0.4783720 -0.4783720 -0.4701705 -0.4701705 -0.4667257 -0.4667257 -0.4620526 -0.4620526 -0.4596258 -0.4596258 -0.4437198 -0.4437198 -0.4408202 -0.4408202 -0.4367392 -0.4367392 0.0371457 0.0371457 0.0478235 0.0478235 0.0607988 0.0607988 0.0723103 0.0723104 0.0855061 0.0855061 0.0942764 0.0942764 0.1473902 0.1473902 0.1971612 0.1971612 0.2039055 0.2039055 0.2227002 0.2227002 0.2386831 0.2386831 0.2493534 0.2493534 0.2577075 0.2577075 0.2714204 0.2714205 0.2749027 0.2749027 0.2830591 0.2830591 0.2879698 0.2879698 0.2944993 0.2944994 0.3205371 0.3205372 0.3283848 0.3283849 0.3550882 0.3550882 0.3675814 0.3675814 0.3881850 0.3881850 0.3984750 0.3984750 0.4095060 0.4095060 0.4122885 0.4122885 0.4190213 0.4190213 0.4331069 0.4331069 0.4389859 0.4389859 0.4506882 0.4506882 0.4575808 0.4575808 0.4651287 0.4651287 0.4707022 0.4707022 0.4733526 0.4733526 0.4765094 0.4765094 0.4876106 0.4876106 0.4929899 0.4929899 0.5068883 0.5068883 0.5136093 0.5136093 0.5218595 0.5218595 0.5704358 0.5704359 0.5821125 0.5821125 0.6049933 0.6049933 0.6162151 0.6162151 0.6318347 0.6318347 0.6528609 0.6528609 0.6668190 0.6668190 0.6844160 0.6844160 0.7346147 0.7346147 0.7396163 0.7396163 0.7532688 0.7532688 0.7802869 0.7802869 0.8545844 0.8545844 0.9406769 0.9406769 1.0074186 1.0074186 1.0226319 1.0226319 1.0300633 1.0300633 1.0345689 1.0345689 1.0420545 1.0420545 1.0441838 1.0441838 1.0494905 1.0494905 1.0643781 1.0643781 1.0815108 1.0815108 1.1121686 1.1121686 1.1524500 1.1524500 1.1751440 1.1751440 1.1867577 1.1867577 1.1933911 1.1933911 1.1989386 1.1989386 1.2205577 1.2205577 1.2358050 1.2358050 1.2442125 1.2442125 1.2690869 1.2690869 1.2756988 1.2756988 1.2812307 1.2812307 1.2878525 1.2878525 1.3041389 1.3041389 1.3167610 1.3167610 1.3418128 1.3418128 1.3631072 1.3631072 1.3692631 1.3692631 1.4280434 1.4280434 1.4443376 1.4443376 1.4844711 1.4844711 1.4925293 1.4925293 ******************************************************** ------- SrIrO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :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 = 236.000 :FER : F E R M I - ENERGY = 0.62880 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.250341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1668 5.9720 5.061714.0413 1.0340 1.0338 1.0315 1.1258 0.7989 1.3203 0.7058 1.2887 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0191 -6.1257 5.8304 -3.0362 0.0998 -0.6853 13.9985 -3.5929 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1477 0.1915 0.1417 0.2452 4.9618 0.4773 0.0428 0.2861 QXX QXY QYY QZZ UP TO R :VZZ001: 0.83649 1.58712 -4.62797 3.79148 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307274 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2215 0.1551 0.0138 1.6659 1.6186 1.6494 0.0286 0.0369 0.0288 0.0333 0.0332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8817 -1.8055 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0324 0.3653 0.2140 0.3742 0.1490 0.3462 0.0126 0.3409 QXX QXY QYY QZZ UP TO R :VZZ002: 3.32399 5.89888 -3.94608 0.62209 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.684215 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9296 0.0385 0.0099 1.4037 1.3863 1.2055 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6542 -0.7109 0.0349 -0.8802 0.0062 -1.5961 0.0017 -2.2573 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: 0.0483 0.2820 3.8948 0.3108 0.0323 0.4598 0.0082 0.4377 QXX QXY QYY QZZ UP TO R :VZZ003: -6.61796 0.74353 -4.88160 11.49956 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.664184 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9155 0.0356 0.0090 1.2950 1.3882 1.2929 0.0104 0.0086 0.0079 0.0172 0.0076 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: 1.6556 -0.7089 0.0301 -0.8981 0.0054 -1.6502 0.0015 -2.3066 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: 0.0451 0.3051 3.8854 0.3110 0.0302 0.4738 0.0075 0.4419 QXX QXY QYY QZZ UP TO R :VZZ004: 2.82458 0.74531 -5.69706 2.87248 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.501301419 :XSUM : SUM OF EIGENVALUES = -335.068231073 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 43.114117117 Phidc= 93.5285447696 Eimp-TrlogGimp= -42.4573742584 Tr(Sigma*G)/2-Phidc= -50.4144276526 = 17.4940940619 sum_i Sigma_oo(i)*n(i)/2= 43.7948849297 *n/2= 43.8658755943 :EORB -14.8215696524 ------- SrIrO3.scfc -------- 1.ATOM Ir 14 CORE STATES :1S 001: 1S -5586.566601472 Ry :2S 001: 2S -975.757728470 Ry :2PP001: 2P* -934.538276855 Ry :2P 001: 2P -814.893558682 Ry :3S 001: 3S -227.476910184 Ry :3PP001: 3P* -209.039248823 Ry :3P 001: 3P -182.839806018 Ry :3DD001: 3D* -152.111571842 Ry :3D 001: 3D -146.450851321 Ry :4S 001: 4S -47.772525449 Ry :4PP001: 4P* -39.996336888 Ry :4P 001: 4P -33.799886597 Ry :4DD001: 4D* -21.068349694 Ry :4D 001: 4D -19.918199894 Ry 2.ATOM Sr 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 76.254 74.090 18.037 0.000 :1S 002: 1S -1169.698384980 Ry :2S 002: 2S -157.309252779 Ry :2PP002: 2P* -143.047462023 Ry :2P 002: 2P -138.019459518 Ry :3S 002: 3S -23.308851804 Ry :3PP002: 3P* -18.130075599 Ry :3P 002: 3P -17.359338247 Ry :3DD002: 3D* -8.272495078 Ry :3D 002: 3D -8.138011147 Ry 3.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 325.862 151.628 -288.435 0.000 :1S 003: 1S -36.536837285 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 303.643 121.752 -266.819 -78.634 :1S 004: 1S -36.543998415 Ry ------- SrIrO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7696.923551 0.000000 5496469.280468 5504166.204019 :RTO002: 2 164.086066 0.000000 72195.796030 72359.882096 :RTO003: 3 15.091321 0.000000 304.057406 319.148727 :RTO004: 4 15.085451 0.000000 304.062973 319.148425 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.7191336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2503271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.3069117 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6842155 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6641839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 556.00000 555.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 29.7246068 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2422903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.3074053 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6870086 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6660720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071750 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003961 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0023328 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0015824 :DIS : CHARGE DISTANCE ( 0.0071750 for atom 1 spin 1) 0.0026137 :BIG check (qbig,qrms,qtot) 0.239D-02 0.249D-02 0.261D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 57.53176 DISTAN 0.535D-02 % :CHARG: CLM CHARGE TOTAL 1.98442 DISTAN 0.368D-01 % :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.265D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.120D-01 0.200D+00 0.613D+00 0.120D-01 :DIRM : MEMORY 3/8 RESCALE 2.649 RED 1.260 PRED 0.244 NEXT 0.163 :INFO : DMIXM and Projections 0.120D-01 0.163D+00 :DIRP : |BROYD|= 0.709D-03 |PRATT|= 0.200D-03 ANGLE= 77.1 DEGREES :DIRB : |BROYD|= 0.212D-02 |PRATT|= 0.737D-03 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.012 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 29.7249463 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2425220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6868905 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6659760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -170125.51340184 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 14.130 10.323 9.648 0.000 partial forces :FOR003: 3.ATOM 38.070 7.730 37.277 0.000 partial forces :FOR004: 4.ATOM 62.815 -36.034 46.434 22.163 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.648 0.000 10.323 partial forces :FCA003: 3.ATOM 37.277 0.000 7.730 partial forces :FCA004: 4.ATOM -36.034 46.434 22.163 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 9.648000000 0.000000000 10.323000000 partial forces :FGL003: 3.ATOM 37.277000000 0.000000000 7.730000000 partial forces :FGL004: 4.ATOM -36.034000000 46.434000000 22.163000000 partial forces ------- SrIrO3.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 4 INDEPENDEND AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrIrO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56791 14.89860 10.51255 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1655.17040 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ir VCOUL-ZERO = -0.19232E-01 :EFG001: EFG = -6.65543 *10**21 V / m**2 V20 TOT/SRF= 3.14805 -0.00990 V22 TOT/SRF= 2.99923 0.00967 V22M TOT/SRF= 1.77115 0.06667 V21 TOT/SRF= -0.98729 0.03034 V21M TOT/SRF= -4.04712 -0.08546 1.18170 1.77115 -0.98729 0.84268 0.00000 0.00000 1.77115 -4.81676 -4.04712 0.00000 -6.65543 0.00000 -0.98729 -4.04712 3.63506 0.00000 0.00000 5.81275 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1786 -0.3832 0.0295 1.0000 -0.4446 0.3964 0.3762 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.9 :ETA001: ASYMM. ETA = 0.74677 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.23946E+00 :EFG002: EFG = -7.28391 *10**21 V / m**2 V20 TOT/SRF= 0.55548 0.00432 V22 TOT/SRF= 3.63943 0.01957 V22M TOT/SRF= 5.93639 0.03781 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.31872 5.93639 0.00000 6.64249 0.00000 0.00000 5.93639 -3.96014 0.00000 0.00000 -7.28391 0.00000 0.00000 0.00000 0.64142 0.00000 0.00000 0.64142 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5599 0.0000 0.5599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 29.2 :ETA002: ASYMM. ETA = 0.82388 ATOMNUMBER= 3 O VCOUL-ZERO = 0.65584E+00 :EFG003: EFG = 12.81423 *10**21 V / m**2 V20 TOT/SRF= 11.09745 1.01096 V22 TOT/SRF= -1.12823 -0.17300 V22M TOT/SRF= 0.79097 0.02567 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.53534 0.79097 0.00000 -7.78499 0.00000 0.00000 0.79097 -5.27888 0.00000 0.00000 -5.02924 0.00000 0.00000 0.00000 12.81423 0.00000 0.00000 12.81423 MAIN DIRECTIONS OF THE EFG 1.0000 0.3156 0.0000 -0.3156 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.5 :ETA003: ASYMM. ETA = 0.21505 ATOMNUMBER= 4 O VCOUL-ZERO = 0.66494E+00 :EFG004: EFG = 12.60611 *10**21 V / m**2 V20 TOT/SRF= 2.72902 0.21832 V22 TOT/SRF= 4.76312 0.44471 V22M TOT/SRF= 0.57849 -0.12142 V21 TOT/SRF= 9.35203 0.82090 V21M TOT/SRF= 1.21308 0.09193 3.18752 0.57849 9.35203 12.60611 0.00000 0.00000 0.57849 -6.33872 1.21308 0.00000 -6.76785 0.00000 9.35203 1.21308 3.15120 0.00000 0.00000 -5.83826 MAIN DIRECTIONS OF THE EFG 0.9987 0.4967 -0.9717 0.0945 1.0000 1.0000 1.0000 -0.5906 0.8759 :ANG004: ANGLE WITH OLD X-AXIS = 47.5 :ETA004: ASYMM. ETA = 0.07374 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 63.677 -63.158 -8.112 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 355.901 -143.782 325.564 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 364.804 -157.696 313.137 100.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216986E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216986E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387062E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522358E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522358E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435416E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435416E-02 :DEN : DENSITY INTEGRALS = -66556.11552944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11429 -1.11429 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.78738 -0.78738 :VZERO:v0,v0c,v0x -2.03479 -1.11429 -0.92050 v5,v5c,v5x -2.03479 -1.11429 -0.92050 :VZERY:v0,v0c,v0x -1.74993 -0.78738 -0.96255 v5,v5c,v5x -1.74993 -0.78738 -0.96255 :VZERX:v0,v0c,v0x -1.89869 -0.99647 -0.90221 v5,v5c,v5x -1.89869 -0.99647 -0.90221 ------- SrIrO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -6.2485 E(BOTTOM)= -6.432 E(TOP)= -6.065 LOCAL ORBITAL :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1045 E(BOTTOM)= -3.588 E(TOP)= -2.621 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 APW+lo :E3_0001: E( 3)= -3.5965 E(BOTTOM)= -3.610 E(TOP)= -3.583 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.485 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -1.8620 E(BOTTOM)= -2.464 E(TOP)= -1.260 LOCAL ORBITAL :E1_0002: E( 1)= -0.4390 E(BOTTOM)= -1.306 E(TOP)= 0.428 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6690 E(BOTTOM)= -1.616 E(TOP)= 0.278 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6680 E(BOTTOM)= -1.612 E(TOP)= 0.276 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.07143 0.10000 0.07143 1 :RKM : MATRIX SIZE 1944LOs: 200 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2128304 -6.2126985 -6.2126104 -6.2124959 -3.6040630 :EIG00006: -3.6040193 -3.6040159 -3.6040069 -3.6027224 -3.6026907 :EIG00011: -3.6026629 -3.6026316 -3.5991366 -3.5991307 -3.5990694 :EIG00016: -3.5990567 -3.5938070 -3.5937549 -3.5937473 -3.5937273 :EIG00021: -3.5925211 -3.5924799 -3.5924674 -3.5924239 -3.5857006 :EIG00026: -3.5856845 -3.5856584 -3.5856337 -3.5807995 -3.5807430 :EIG00031: -3.5807017 -3.5806975 -3.0493592 -3.0491895 -3.0487160 :EIG00036: -3.0483985 -3.0425306 -3.0425000 -3.0424934 -3.0423627 :EIG00041: -3.0178936 -3.0178110 -3.0174349 -3.0173992 -1.8131999 :EIG00046: -1.8114139 -1.8098821 -1.8085105 -0.7911087 -0.7878019 :EIG00051: -0.7626539 -0.7427628 -0.7209850 -0.7199427 -0.7160417 :EIG00056: -0.7084736 -0.6942544 -0.6932372 -0.6844267 -0.6676736 :EIG00061: -0.5076879 -0.4987190 -0.4972036 -0.4915308 -0.4903589 :EIG00066: -0.4891992 -0.4886218 -0.4851703 -0.4804080 -0.4588730 :EIG00071: -0.4571557 -0.4548036 0.0379453 0.0506257 0.0618456 :EIG00076: 0.0753851 0.0876866 0.0969305 0.1466098 0.1976433 :EIG00081: 0.2036537 0.2232552 0.2481883 0.2518829 0.2597678 :EIG00086: 0.2695430 0.2776955 0.2825612 0.2861543 0.2880583 :EIG00091: 0.3167014 0.3259431 0.3549712 0.3683925 0.3976556 :EIG00096: 0.4042268 0.4120822 0.4144215 0.4251813 0.4283331 :EIG00101: 0.4389287 0.4508504 0.4580978 0.4653855 0.4710182 :EIG00106: 0.4739861 0.4780425 0.4876744 0.4938113 0.5086742 :EIG00111: 0.5144172 0.5158932 0.5772866 0.5812604 0.6058895 :EIG00116: 0.6220654 0.6264921 0.6619821 0.6651963 0.6676508 :EIG00121: 0.7363786 0.7368566 0.7460476 0.7739092 0.8509549 :EIG00126: 0.9405185 1.0072030 1.0218665 1.0302969 1.0346292 :EIG00131: 1.0359440 1.0439766 1.0465574 1.0638601 1.0813011 :EIG00136: 1.1120827 1.1522722 1.1752549 1.1865542 1.1927517 :EIG00141: 1.1989032 1.2205403 1.2355227 1.2446849 1.2691658 :EIG00146: 1.2757022 1.2808018 1.2876717 1.3040760 1.3166572 :EIG00151: 1.3418260 1.3633506 1.3693044 1.4286496 1.4446953 :EIG00156: 1.4854454 1.4940412 1.5056456 1.5146813 1.5562280 :EIG00161: 1.5810828 1.5984555 1.6139901 1.6311318 1.6665684 :EIG00166: 1.6785024 1.6827744 1.6906148 1.7152509 1.7243194 :EIG00171: 1.7639954 1.7964967 1.8169395 1.8327986 1.8512691 :EIG00176: 1.9048069 1.9100182 1.9271532 1.9402739 1.9648735 :EIG00181: 1.9850665 1.9878639 2.0204930 2.0394275 2.0469357 :EIG00186: 2.0601597 2.0694385 2.0903270 2.1028340 2.1411118 :EIG00191: 2.1470962 2.1532613 2.1784251 2.2046139 2.2068752 :EIG00196: 2.2457524 2.2654298 2.2738476 2.2842152 2.2970983 :EIG00201: 2.3127066 2.3153411 2.3298177 2.3380810 2.3522104 :EIG00206: 2.3626984 2.3826164 2.3870620 2.3940128 2.4005175 :EIG00211: 2.4115354 2.4246736 2.4410090 2.4576840 2.4934981 :EIG00216: 2.4993417 2.5003762 2.5272589 2.5418258 2.5561841 :EIG00221: 2.5832536 2.6022473 2.6130527 2.6486479 2.6676621 :EIG00226: 2.6717439 2.6857798 2.6954779 2.7107481 2.7207564 :EIG00231: 2.7300626 2.7462526 2.7612996 2.7664833 2.7806644 :EIG00236: 2.7959523 2.8070054 2.8136653 2.8273747 2.8390854 :EIG00241: 2.8440430 2.8678348 2.8774055 2.8870242 2.9005264 :EIG00246: 2.9061184 2.9224651 2.9327283 2.9486800 2.9511304 :EIG00251: 2.9654578 2.9723366 2.9775538 2.9931766 3.0061572 :EIG00256: 3.0080385 3.0136517 3.0334607 3.0479891 3.0653227 :EIG00261: 3.0794790 3.0956349 3.1075847 3.1146989 3.1275615 :EIG00266: 3.1444736 3.1543104 3.1756962 3.1829468 3.1948596 :EIG00271: 3.2062895 3.2268563 3.2348942 3.2378688 3.2599098 :EIG00276: 3.2755872 3.2878203 3.3061999 3.3292017 3.3464122 :EIG00281: 3.3612247 3.3694459 3.3831606 3.3945599 3.4183818 :EIG00286: 3.4335217 3.4421646 3.4521746 3.4684161 3.4773793 :EIG00291: 3.4822449 3.5005091 3.5120098 3.5187819 3.5310212 :EIG00296: 3.5419819 3.5455634 3.5602713 3.5684706 3.5934110 :EIG00301: 3.5982725 3.6012464 3.6147144 3.6306500 3.6408913 :EIG00306: 3.6498292 3.6611455 3.6869143 3.6983891 3.7029525 :EIG00311: 3.7195254 3.7253697 3.7365394 3.7400306 3.7577038 :EIG00316: 3.7611772 3.7791750 3.7939096 3.7999474 3.8057691 :EIG00321: 3.8186772 3.8383204 3.8423971 3.8543863 3.8704095 :EIG00326: 3.8784840 3.8902518 3.9020421 3.9192200 3.9308017 :EIG00331: 3.9347038 3.9527025 3.9574536 3.9602093 3.9734158 :EIG00336: 3.9791654 3.9952401 4.0013577 4.0113578 4.0208396 :EIG00341: 4.0251870 4.0380275 4.0520818 4.0622825 4.0704431 :EIG00346: 4.0796694 4.0871320 4.0931699 4.0986696 4.1111404 :EIG00351: 4.1199095 4.1350798 4.1484722 4.1574541 4.1800001 :EIG00356: 4.1879305 4.2070308 4.2224044 4.2396500 4.2452808 :EIG00361: 4.2806236 4.2907503 4.3030040 4.3136400 4.3201961 :EIG00366: 4.3263416 4.3439725 4.3681500 4.3856787 4.3910486 :EIG00371: 4.4053362 4.4258156 4.4405349 4.4513521 4.4578912 :EIG00376: 4.4731902 4.4826493 4.4856803 4.5013682 4.5063476 :EIG00381: 4.5173465 4.5410486 4.5565349 4.5609007 4.5756804 :EIG00386: 4.5866060 4.6161643 4.6208546 4.6322129 4.6377054 :EIG00391: 4.6470493 4.6548810 4.6659953 4.6755837 4.6851551 :EIG00396: 4.7078301 4.7165538 4.7354068 4.7451549 4.7502914 :EIG00401: 4.7666454 4.7762513 4.7867320 4.7968185 4.8127563 :EIG00406: 4.8170047 4.8217665 4.8325824 4.8429408 4.8572950 :EIG00411: 4.8698274 4.8725386 4.8805517 4.8935472 4.9055256 :EIG00416: 4.9106813 4.9167543 4.9285273 4.9350753 4.9444327 :EIG00421: 4.9601670 4.9645958 4.9745897 4.9801645 4.9911513 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- SrIrO3.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.07143 0.10000 0.07143 1 MATRIX SIZE= 850 WEIGHT= 8.00 EIGENVALUES ARE: -6.2128304 -6.2128304 -6.2126985 -6.2126985 -6.2126104 -6.2126104 -6.2124959 -6.2124959 -3.7325178 -3.7325178 -3.7324785 -3.7324785 -3.7324549 -3.7324549 -3.7324411 -3.7324411 -3.7264529 -3.7264529 -3.7264187 -3.7264187 -3.7263951 -3.7263951 -3.7263828 -3.7263828 -3.7167848 -3.7167848 -3.7167721 -3.7167721 -3.7167023 -3.7167023 -3.7166863 -3.7166863 -3.6310739 -3.6310738 -3.6296195 -3.6296193 -3.6289252 -3.6289251 -3.6276605 -3.6276605 -3.5049607 -3.5049607 -3.5049105 -3.5049105 -3.5048883 -3.5048883 -3.5048536 -3.5048536 -3.4989486 -3.4989486 -3.4989273 -3.4989273 -3.4988855 -3.4988855 -3.4988715 -3.4988715 -3.4937714 -3.4937714 -3.4937490 -3.4937490 -3.4937411 -3.4937411 -3.4936905 -3.4936905 -3.4858765 -3.4858765 -3.4858573 -3.4858573 -3.4857897 -3.4857897 -3.4857742 -3.4857742 -2.7677386 -2.7677386 -2.7673558 -2.7673557 -2.7670735 -2.7670734 -2.7667317 -2.7667317 -2.7480805 -2.7480804 -2.7477412 -2.7477412 -2.7475781 -2.7475780 -2.7473403 -2.7473403 -1.8131991 -1.8131991 -1.8114034 -1.8114034 -1.8098816 -1.8098816 -1.8085104 -1.8085104 -0.7912133 -0.7912133 -0.7882509 -0.7882509 -0.7631106 -0.7631106 -0.7431264 -0.7431264 -0.7216659 -0.7216659 -0.7196878 -0.7196878 -0.7162304 -0.7162304 -0.7086321 -0.7086321 -0.6974767 -0.6974767 -0.6919336 -0.6919336 -0.6820050 -0.6820050 -0.6658541 -0.6658541 -0.5475257 -0.5475257 -0.5387755 -0.5387755 -0.5298683 -0.5298683 -0.5260318 -0.5260318 -0.4784004 -0.4784004 -0.4701986 -0.4701986 -0.4667542 -0.4667542 -0.4620816 -0.4620816 -0.4596545 -0.4596545 -0.4437515 -0.4437514 -0.4408512 -0.4408512 -0.4367722 -0.4367721 0.0371432 0.0371432 0.0478442 0.0478442 0.0608147 0.0608147 0.0723364 0.0723365 0.0855389 0.0855389 0.0943087 0.0943087 0.1473895 0.1473895 0.1971721 0.1971721 0.2039161 0.2039162 0.2227241 0.2227241 0.2386524 0.2386525 0.2493676 0.2493676 0.2576942 0.2576943 0.2714137 0.2714138 0.2749028 0.2749028 0.2830649 0.2830649 0.2879797 0.2879798 0.2944693 0.2944694 0.3205080 0.3205080 0.3283503 0.3283504 0.3550363 0.3550363 0.3675408 0.3675408 0.3882288 0.3882288 0.3985239 0.3985239 0.4094950 0.4094950 0.4122861 0.4122861 0.4190001 0.4190001 0.4330927 0.4330927 0.4389517 0.4389517 0.4506397 0.4506397 0.4575286 0.4575286 0.4650818 0.4650819 0.4706607 0.4706607 0.4733070 0.4733070 0.4764751 0.4764751 0.4875932 0.4875932 0.4929650 0.4929650 0.5068382 0.5068382 0.5135620 0.5135620 0.5218873 0.5218873 0.5705076 0.5705076 0.5821784 0.5821785 0.6050678 0.6050679 0.6162727 0.6162727 0.6318867 0.6318867 0.6529117 0.6529117 0.6668710 0.6668710 0.6844779 0.6844779 0.7346967 0.7346967 0.7396962 0.7396962 0.7533475 0.7533475 0.7803700 0.7803700 0.8546526 0.8546526 0.9406739 0.9406739 1.0074179 1.0074179 1.0226629 1.0226629 1.0300735 1.0300735 1.0346056 1.0346056 1.0420655 1.0420655 1.0441722 1.0441722 1.0495095 1.0495095 1.0643690 1.0643690 1.0814881 1.0814881 1.1121442 1.1121442 1.1524255 1.1524255 1.1751385 1.1751385 1.1867301 1.1867301 1.1933772 1.1933772 1.1989204 1.1989204 1.2205407 1.2205407 1.2357910 1.2357910 1.2441943 1.2441943 1.2690614 1.2690614 1.2756739 1.2756739 1.2812035 1.2812035 1.2878296 1.2878296 1.3041156 1.3041156 1.3167435 1.3167435 1.3417972 1.3417972 1.3631071 1.3631071 1.3692674 1.3692674 1.4280247 1.4280247 1.4443312 1.4443312 1.4844738 1.4844738 1.4925190 1.4925190 ******************************************************** ------- SrIrO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :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 = 236.000 :FER : F E R M I - ENERGY = 0.62859 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.249176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1667 5.9720 5.060614.0413 1.0340 1.0339 1.0315 1.1255 0.7985 1.3203 0.7056 1.2887 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0191 -6.1255 5.8304 -3.0361 0.0998 -0.6853 13.9985 -3.5927 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1477 0.1929 0.1416 0.2454 4.9607 0.4775 0.0428 0.2856 QXX QXY QYY QZZ UP TO R :VZZ001: 0.85671 1.57394 -4.64659 3.78988 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307258 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2215 0.1551 0.0138 1.6659 1.6185 1.6494 0.0286 0.0369 0.0287 0.0333 0.0332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8817 -1.8055 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0324 0.3660 0.2140 0.3732 0.1490 0.3471 0.0126 0.3408 QXX QXY QYY QZZ UP TO R :VZZ002: 3.32316 5.90083 -3.94652 0.62336 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.684696 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9301 0.0385 0.0099 1.4039 1.3864 1.2056 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6543 -0.7109 0.0349 -0.8802 0.0062 -1.5962 0.0017 -2.2572 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: 0.0483 0.2814 3.8952 0.3109 0.0323 0.4608 0.0082 0.4368 QXX QXY QYY QZZ UP TO R :VZZ003: -6.62173 0.73891 -4.88101 11.50274 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.664728 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9161 0.0356 0.0090 1.2951 1.3884 1.2931 0.0104 0.0086 0.0079 0.0172 0.0076 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: 1.6556 -0.7089 0.0301 -0.8982 0.0054 -1.6503 0.0015 -2.3066 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: 0.0451 0.3047 3.8860 0.3110 0.0302 0.4743 0.0075 0.4408 QXX QXY QYY QZZ UP TO R :VZZ004: 2.82661 0.74295 -5.69999 2.87338 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.483348990 :XSUM : SUM OF EIGENVALUES = -335.052679296 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 43.0698403616 Phidc= 93.5474329992 Eimp-TrlogGimp= -42.485454672 Tr(Sigma*G)/2-Phidc= -50.4775926376 = 17.4856361424 sum_i Sigma_oo(i)*n(i)/2= 43.7511049625 *n/2= 43.8535221307 :EORB -14.8401398172 ------- SrIrO3.scfc -------- 1.ATOM Ir 14 CORE STATES :1S 001: 1S -5586.566317655 Ry :2S 001: 2S -975.757447619 Ry :2PP001: 2P* -934.537994957 Ry :2P 001: 2P -814.893277432 Ry :3S 001: 3S -227.476641442 Ry :3PP001: 3P* -209.038979148 Ry :3P 001: 3P -182.839537802 Ry :3DD001: 3D* -152.111301025 Ry :3D 001: 3D -146.450580978 Ry :4S 001: 4S -47.772278080 Ry :4PP001: 4P* -39.996089754 Ry :4P 001: 4P -33.799642241 Ry :4DD001: 4D* -21.068106082 Ry :4D 001: 4D -19.917957190 Ry 2.ATOM Sr 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.732 73.609 17.807 0.000 :1S 002: 1S -1169.698419233 Ry :2S 002: 2S -157.309286227 Ry :2PP002: 2P* -143.047495602 Ry :2P 002: 2P -138.019493075 Ry :3S 002: 3S -23.308883913 Ry :3PP002: 3P* -18.130107715 Ry :3P 002: 3P -17.359370325 Ry :3DD002: 3D* -8.272527177 Ry :3D 002: 3D -8.138043232 Ry 3.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 325.804 151.581 -288.395 0.000 :1S 003: 1S -36.537019865 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 303.616 121.729 -266.798 -78.636 :1S 004: 1S -36.544149204 Ry ------- SrIrO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7696.922941 0.000000 5496469.254239 5504166.177180 :RTO002: 2 164.085902 0.000000 72195.796108 72359.882011 :RTO003: 3 15.091634 0.000000 304.057495 319.149129 :RTO004: 4 15.085581 0.000000 304.063046 319.148626 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.7175798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2491627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.3068958 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6846963 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6647280 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 556.00000 555.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 29.7249463 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2425220 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6868905 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6659760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0059225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0018217 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010400 :DIS : CHARGE DISTANCE ( 0.0059225 for atom 1 spin 1) 0.0020458 :BIG check (qbig,qrms,qtot) 0.197D-02 0.202D-02 0.205D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 57.53217 DISTAN 0.516D-02 % :CHARG: CLM CHARGE TOTAL 1.98442 DISTAN 0.304D-01 % :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.268D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.144D-01 0.200D+00 0.515D+00 0.144D-01 :DIRM : MEMORY 4/8 RESCALE 2.683 RED 0.836 PRED 0.163 NEXT 0.194 :INFO : DMIXM and Projections 0.144D-01 0.194D+00 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.234D-03 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.561D-03 |PRATT|= 0.738D-03 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.014 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 29.7250044 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2425879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073957 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6868597 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6659528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -170125.53113134 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 14.255 10.451 9.695 0.000 partial forces :FOR003: 3.ATOM 37.978 7.799 37.169 0.000 partial forces :FOR004: 4.ATOM 62.705 -35.967 46.339 22.157 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.695 0.000 10.451 partial forces :FCA003: 3.ATOM 37.169 0.000 7.799 partial forces :FCA004: 4.ATOM -35.967 46.339 22.157 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 9.695000000 0.000000000 10.451000000 partial forces :FGL003: 3.ATOM 37.169000000 0.000000000 7.799000000 partial forces :FGL004: 4.ATOM -35.967000000 46.339000000 22.157000000 partial forces ------- SrIrO3.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 4 INDEPENDEND AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrIrO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56791 14.89860 10.51255 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1655.17040 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ir VCOUL-ZERO = -0.19203E-01 :EFG001: EFG = -6.66156 *10**21 V / m**2 V20 TOT/SRF= 3.15075 -0.00989 V22 TOT/SRF= 3.00067 0.00967 V22M TOT/SRF= 1.77609 0.06670 V21 TOT/SRF= -0.98633 0.03035 V21M TOT/SRF= -4.05076 -0.08548 1.18158 1.77609 -0.98633 0.84383 0.00000 0.00000 1.77609 -4.81976 -4.05076 0.00000 -6.66156 0.00000 -0.98633 -4.05076 3.63818 0.00000 0.00000 5.81773 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1792 -0.3831 0.0300 1.0000 -0.4448 0.3965 0.3761 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.9 :ETA001: ASYMM. ETA = 0.74666 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.23945E+00 :EFG002: EFG = -7.28391 *10**21 V / m**2 V20 TOT/SRF= 0.55561 0.00432 V22 TOT/SRF= 3.63945 0.01958 V22M TOT/SRF= 5.93629 0.03781 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.31867 5.93629 0.00000 6.64235 0.00000 0.00000 5.93629 -3.96024 0.00000 0.00000 -7.28391 0.00000 0.00000 0.00000 0.64157 0.00000 0.00000 0.64157 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5599 0.0000 0.5599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 29.2 :ETA002: ASYMM. ETA = 0.82384 ATOMNUMBER= 3 O VCOUL-ZERO = 0.65584E+00 :EFG003: EFG = 12.81321 *10**21 V / m**2 V20 TOT/SRF= 11.09657 1.01090 V22 TOT/SRF= -1.12726 -0.17298 V22M TOT/SRF= 0.79137 0.02567 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.53387 0.79137 0.00000 -7.78392 0.00000 0.00000 0.79137 -5.27935 0.00000 0.00000 -5.02929 0.00000 0.00000 0.00000 12.81321 0.00000 0.00000 12.81321 MAIN DIRECTIONS OF THE EFG 1.0000 0.3160 0.0000 -0.3160 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.5 :ETA003: ASYMM. ETA = 0.21498 ATOMNUMBER= 4 O VCOUL-ZERO = 0.66494E+00 :EFG004: EFG = 12.60525 *10**21 V / m**2 V20 TOT/SRF= 2.72904 0.21831 V22 TOT/SRF= 4.76312 0.44470 V22M TOT/SRF= 0.57903 -0.12141 V21 TOT/SRF= 9.35118 0.82085 V21M TOT/SRF= 1.21243 0.09191 3.18750 0.57903 9.35118 12.60525 0.00000 0.00000 0.57903 -6.33873 1.21243 0.00000 -6.76672 0.00000 9.35118 1.21243 3.15123 0.00000 0.00000 -5.83854 MAIN DIRECTIONS OF THE EFG 0.9987 0.4960 -0.9730 0.0945 1.0000 1.0000 1.0000 -0.5899 0.8772 :ANG004: ANGLE WITH OLD X-AXIS = 47.6 :ETA004: ASYMM. ETA = 0.07363 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 63.559 -63.048 -8.043 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 355.849 -143.758 325.519 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 364.766 -157.671 313.107 100.786 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1217015E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1217015E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387070E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387070E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522351E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522351E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435421E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435421E-02 :DEN : DENSITY INTEGRALS = -66556.13273693 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11428 -1.11428 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.78737 -0.78737 :VZERO:v0,v0c,v0x -2.03478 -1.11428 -0.92050 v5,v5c,v5x -2.03478 -1.11428 -0.92050 :VZERY:v0,v0c,v0x -1.74992 -0.78737 -0.96255 v5,v5c,v5x -1.74992 -0.78737 -0.96255 :VZERX:v0,v0c,v0x -1.89868 -0.99647 -0.90221 v5,v5c,v5x -1.89868 -0.99647 -0.90221 ------- SrIrO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -6.2485 E(BOTTOM)= -6.432 E(TOP)= -6.065 LOCAL ORBITAL :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1045 E(BOTTOM)= -3.588 E(TOP)= -2.621 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 APW+lo :E3_0001: E( 3)= -3.5965 E(BOTTOM)= -3.610 E(TOP)= -3.583 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.485 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -1.8620 E(BOTTOM)= -2.464 E(TOP)= -1.260 LOCAL ORBITAL :E1_0002: E( 1)= -0.4390 E(BOTTOM)= -1.306 E(TOP)= 0.428 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6690 E(BOTTOM)= -1.616 E(TOP)= 0.278 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6680 E(BOTTOM)= -1.612 E(TOP)= 0.276 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.07143 0.10000 0.07143 1 :RKM : MATRIX SIZE 1944LOs: 200 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2127725 -6.2126405 -6.2125524 -6.2124379 -3.6039957 :EIG00006: -3.6039521 -3.6039487 -3.6039396 -3.6026553 -3.6026237 :EIG00011: -3.6025958 -3.6025645 -3.5990675 -3.5990617 -3.5990003 :EIG00016: -3.5989876 -3.5937390 -3.5936869 -3.5936793 -3.5936593 :EIG00021: -3.5924503 -3.5924090 -3.5923965 -3.5923531 -3.5856288 :EIG00026: -3.5856127 -3.5855866 -3.5855619 -3.5807281 -3.5806716 :EIG00031: -3.5806303 -3.5806261 -3.0493106 -3.0491408 -3.0486673 :EIG00036: -3.0483498 -3.0424787 -3.0424482 -3.0424415 -3.0423109 :EIG00041: -3.0178346 -3.0177518 -3.0173757 -3.0173401 -1.8132093 :EIG00046: -1.8114233 -1.8098915 -1.8085199 -0.7911215 -0.7878127 :EIG00051: -0.7626690 -0.7427773 -0.7209970 -0.7199558 -0.7160558 :EIG00056: -0.7084862 -0.6942707 -0.6932507 -0.6844399 -0.6676894 :EIG00061: -0.5076968 -0.4987279 -0.4972126 -0.4915401 -0.4903677 :EIG00066: -0.4892083 -0.4886309 -0.4851793 -0.4804171 -0.4588825 :EIG00071: -0.4571655 -0.4548137 0.0379458 0.0506327 0.0618514 :EIG00076: 0.0753948 0.0876968 0.0969407 0.1466117 0.1976471 :EIG00081: 0.2036588 0.2232629 0.2481857 0.2518835 0.2597637 :EIG00086: 0.2695417 0.2776967 0.2825655 0.2861478 0.2880639 :EIG00091: 0.3166957 0.3259348 0.3549582 0.3683815 0.3976576 :EIG00096: 0.4042316 0.4120777 0.4144286 0.4251806 0.4283432 :EIG00101: 0.4389210 0.4508401 0.4580871 0.4653742 0.4710091 :EIG00106: 0.4739718 0.4780419 0.4876750 0.4938095 0.5086619 :EIG00111: 0.5144094 0.5158985 0.5773060 0.5812876 0.6059145 :EIG00116: 0.6220803 0.6265056 0.6619988 0.6652126 0.6676672 :EIG00121: 0.7364027 0.7368807 0.7460704 0.7739329 0.8509752 :EIG00126: 0.9405184 1.0072026 1.0218791 1.0303009 1.0346367 :EIG00131: 1.0359555 1.0439716 1.0465583 1.0638574 1.0812945 :EIG00136: 1.1120757 1.1522652 1.1752534 1.1865465 1.1927474 :EIG00141: 1.1988974 1.2205355 1.2355182 1.2446795 1.2691582 :EIG00146: 1.2756953 1.2807943 1.2876651 1.3040689 1.3166519 :EIG00151: 1.3418216 1.3633506 1.3693054 1.4286449 1.4446944 :EIG00156: 1.4854471 1.4940386 1.5056455 1.5146814 1.5562323 :EIG00161: 1.5810791 1.5984492 1.6139864 1.6311273 1.6665608 :EIG00166: 1.6784979 1.6827736 1.6906080 1.7152522 1.7243186 :EIG00171: 1.7639974 1.7964961 1.8169358 1.8327995 1.8512698 :EIG00176: 1.9048066 1.9100167 1.9271530 1.9402763 1.9648724 :EIG00181: 1.9850665 1.9878666 2.0204957 2.0394248 2.0469364 :EIG00186: 2.0601616 2.0694362 2.0903250 2.1028334 2.1411107 :EIG00191: 2.1470984 2.1532593 2.1784246 2.2046141 2.2068768 :EIG00196: 2.2457539 2.2654312 2.2738456 2.2842146 2.2970997 :EIG00201: 2.3127076 2.3153386 2.3298179 2.3380797 2.3522100 :EIG00206: 2.3626959 2.3826161 2.3870642 2.3940138 2.4005133 :EIG00211: 2.4115338 2.4246738 2.4410080 2.4576801 2.4934960 :EIG00216: 2.4993368 2.5003771 2.5272541 2.5418209 2.5561826 :EIG00221: 2.5832506 2.6022445 2.6130488 2.6486466 2.6676607 :EIG00226: 2.6717439 2.6857793 2.6954777 2.7107474 2.7207549 :EIG00231: 2.7300598 2.7462528 2.7613024 2.7664824 2.7806618 :EIG00236: 2.7959546 2.8070040 2.8136661 2.8273768 2.8390877 :EIG00241: 2.8440501 2.8678353 2.8774119 2.8870244 2.9005275 :EIG00246: 2.9061214 2.9224678 2.9327295 2.9486836 2.9511308 :EIG00251: 2.9654544 2.9723399 2.9775545 2.9931778 3.0061613 :EIG00256: 3.0080408 3.0136517 3.0334618 3.0479901 3.0653269 :EIG00261: 3.0794798 3.0956367 3.1075870 3.1147017 3.1275635 :EIG00266: 3.1444776 3.1543138 3.1756974 3.1829486 3.1948649 :EIG00271: 3.2062899 3.2268589 3.2348959 3.2378720 3.2599132 :EIG00276: 3.2755872 3.2878221 3.3062011 3.3292075 3.3464131 :EIG00281: 3.3612259 3.3694458 3.3831642 3.3945618 3.4183843 :EIG00286: 3.4335245 3.4421664 3.4521752 3.4684190 3.4773838 :EIG00291: 3.4822468 3.5005128 3.5120120 3.5187815 3.5310230 :EIG00296: 3.5419840 3.5455657 3.5602750 3.5684720 3.5934119 :EIG00301: 3.5982712 3.6012462 3.6147154 3.6306517 3.6408909 :EIG00306: 3.6498286 3.6611443 3.6869145 3.6983892 3.7029540 :EIG00311: 3.7195256 3.7253699 3.7365400 3.7400277 3.7577031 :EIG00316: 3.7611740 3.7791769 3.7939079 3.7999443 3.8057682 :EIG00321: 3.8186758 3.8383190 3.8423957 3.8543852 3.8704097 :EIG00326: 3.8784857 3.8902547 3.9020442 3.9192202 3.9308056 :EIG00331: 3.9347021 3.9527022 3.9574503 3.9602105 3.9734162 :EIG00336: 3.9791645 3.9952408 4.0013584 4.0113580 4.0208382 :EIG00341: 4.0251877 4.0380246 4.0520830 4.0622828 4.0704447 :EIG00346: 4.0796680 4.0871348 4.0931683 4.0986674 4.1111392 :EIG00351: 4.1199119 4.1350821 4.1484713 4.1574546 4.1799980 :EIG00356: 4.1879294 4.2070321 4.2224055 4.2396514 4.2452823 :EIG00361: 4.2806245 4.2907510 4.3030044 4.3136404 4.3201957 :EIG00366: 4.3263427 4.3439743 4.3681512 4.3856796 4.3910508 :EIG00371: 4.4053383 4.4258174 4.4405359 4.4513511 4.4578935 :EIG00376: 4.4731884 4.4826485 4.4856832 4.5013703 4.5063483 :EIG00381: 4.5173476 4.5410483 4.5565337 4.5609021 4.5756777 :EIG00386: 4.5866051 4.6161657 4.6208560 4.6322152 4.6377074 :EIG00391: 4.6470529 4.6548836 4.6659970 4.6755855 4.6851566 :EIG00396: 4.7078293 4.7165555 4.7354094 4.7451547 4.7502907 :EIG00401: 4.7666477 4.7762533 4.7867321 4.7968176 4.8127588 :EIG00406: 4.8170051 4.8217687 4.8325829 4.8429416 4.8572935 :EIG00411: 4.8698288 4.8725383 4.8805523 4.8935492 4.9055262 :EIG00416: 4.9106821 4.9167552 4.9285273 4.9350755 4.9444343 :EIG00421: 4.9601659 4.9645982 4.9745908 4.9801665 4.9911533 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- SrIrO3.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.07143 0.10000 0.07143 1 MATRIX SIZE= 850 WEIGHT= 8.00 EIGENVALUES ARE: -6.2127725 -6.2127725 -6.2126405 -6.2126405 -6.2125524 -6.2125524 -6.2124379 -6.2124379 -3.7324499 -3.7324499 -3.7324106 -3.7324105 -3.7323870 -3.7323870 -3.7323732 -3.7323732 -3.7263829 -3.7263829 -3.7263487 -3.7263487 -3.7263252 -3.7263252 -3.7263128 -3.7263128 -3.7167131 -3.7167131 -3.7167004 -3.7167004 -3.7166307 -3.7166306 -3.7166147 -3.7166147 -3.6310183 -3.6310181 -3.6295639 -3.6295637 -3.6288695 -3.6288695 -3.6276049 -3.6276049 -3.5048941 -3.5048941 -3.5048438 -3.5048438 -3.5048217 -3.5048217 -3.5047870 -3.5047870 -3.4988804 -3.4988804 -3.4988591 -3.4988591 -3.4988173 -3.4988173 -3.4988032 -3.4988032 -3.4937017 -3.4937017 -3.4936794 -3.4936794 -3.4936715 -3.4936715 -3.4936208 -3.4936208 -3.4858055 -3.4858055 -3.4857862 -3.4857862 -3.4857186 -3.4857186 -3.4857032 -3.4857032 -2.7676897 -2.7676896 -2.7673068 -2.7673067 -2.7670244 -2.7670244 -2.7666826 -2.7666826 -2.7480253 -2.7480252 -2.7476859 -2.7476859 -2.7475228 -2.7475227 -2.7472851 -2.7472850 -1.8132085 -1.8132085 -1.8114128 -1.8114128 -1.8098910 -1.8098910 -1.8085198 -1.8085198 -0.7912261 -0.7912261 -0.7882617 -0.7882617 -0.7631257 -0.7631257 -0.7431408 -0.7431408 -0.7216779 -0.7216779 -0.7197009 -0.7197009 -0.7162444 -0.7162444 -0.7086446 -0.7086446 -0.6974913 -0.6974913 -0.6919488 -0.6919488 -0.6820181 -0.6820181 -0.6658699 -0.6658699 -0.5475347 -0.5475347 -0.5387847 -0.5387847 -0.5298776 -0.5298776 -0.5260415 -0.5260415 -0.4784093 -0.4784093 -0.4702074 -0.4702074 -0.4667632 -0.4667632 -0.4620907 -0.4620907 -0.4596636 -0.4596636 -0.4437610 -0.4437610 -0.4408606 -0.4408606 -0.4367820 -0.4367820 0.0371441 0.0371441 0.0478516 0.0478516 0.0608213 0.0608213 0.0723460 0.0723460 0.0855496 0.0855496 0.0943192 0.0943192 0.1473914 0.1473914 0.1971763 0.1971763 0.2039210 0.2039210 0.2227316 0.2227316 0.2386460 0.2386460 0.2493731 0.2493731 0.2576924 0.2576925 0.2714136 0.2714137 0.2749042 0.2749043 0.2830681 0.2830681 0.2879835 0.2879835 0.2944632 0.2944632 0.3205015 0.3205016 0.3283422 0.3283423 0.3550240 0.3550240 0.3675314 0.3675315 0.3882422 0.3882422 0.3985386 0.3985387 0.4094934 0.4094934 0.4122874 0.4122875 0.4189957 0.4189957 0.4330907 0.4330907 0.4389448 0.4389448 0.4506286 0.4506286 0.4575164 0.4575164 0.4650710 0.4650710 0.4706517 0.4706517 0.4732970 0.4732970 0.4764681 0.4764681 0.4875905 0.4875905 0.4929605 0.4929605 0.5068264 0.5068264 0.5135511 0.5135511 0.5218966 0.5218966 0.5705289 0.5705289 0.5821980 0.5821981 0.6050900 0.6050900 0.6162904 0.6162904 0.6319018 0.6319018 0.6529272 0.6529272 0.6668877 0.6668877 0.6844967 0.6844967 0.7347211 0.7347211 0.7397199 0.7397199 0.7533709 0.7533709 0.7803938 0.7803938 0.8546728 0.8546728 0.9406738 0.9406738 1.0074171 1.0074171 1.0226727 1.0226727 1.0300766 1.0300766 1.0346175 1.0346175 1.0420692 1.0420692 1.0441692 1.0441692 1.0495158 1.0495158 1.0643665 1.0643665 1.0814815 1.0814815 1.1121372 1.1121372 1.1524187 1.1524187 1.1751368 1.1751368 1.1867226 1.1867226 1.1933730 1.1933730 1.1989147 1.1989147 1.2205359 1.2205359 1.2357865 1.2357865 1.2441890 1.2441890 1.2690538 1.2690538 1.2756670 1.2756670 1.2811960 1.2811960 1.2878231 1.2878231 1.3041085 1.3041085 1.3167382 1.3167382 1.3417928 1.3417928 1.3631069 1.3631069 1.3692685 1.3692685 1.4280202 1.4280202 1.4443300 1.4443300 1.4844756 1.4844756 1.4925171 1.4925171 ******************************************************** ------- SrIrO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :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 = 236.000 :FER : F E R M I - ENERGY = 0.62827 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.249480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1667 5.9720 5.060914.0413 1.0340 1.0339 1.0315 1.1257 0.7986 1.3203 0.7054 1.2887 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0191 -6.1254 5.8304 -3.0360 0.0998 -0.6854 13.9985 -3.5926 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1477 0.1944 0.1416 0.2454 4.9611 0.4786 0.0428 0.2850 QXX QXY QYY QZZ UP TO R :VZZ001: 0.81997 1.53951 -4.61165 3.79168 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2215 0.1551 0.0138 1.6658 1.6185 1.6493 0.0286 0.0369 0.0287 0.0333 0.0332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8817 -1.8055 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0324 0.3664 0.2140 0.3717 0.1490 0.3471 0.0126 0.3406 QXX QXY QYY QZZ UP TO R :VZZ002: 3.32520 5.89954 -3.94778 0.62258 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.684539 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9300 0.0385 0.0099 1.4037 1.3864 1.2056 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6543 -0.7110 0.0349 -0.8802 0.0062 -1.5963 0.0017 -2.2572 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: 0.0482 0.2809 3.8951 0.3106 0.0323 0.4624 0.0082 0.4371 QXX QXY QYY QZZ UP TO R :VZZ003: -6.61029 0.74021 -4.88706 11.49735 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.664661 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9160 0.0356 0.0090 1.2951 1.3883 1.2931 0.0104 0.0085 0.0079 0.0172 0.0076 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: 1.6556 -0.7089 0.0301 -0.8982 0.0054 -1.6503 0.0015 -2.3066 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: 0.0451 0.3045 3.8859 0.3104 0.0302 0.4753 0.0075 0.4406 QXX QXY QYY QZZ UP TO R :VZZ004: 2.82525 0.74521 -5.69831 2.87306 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.478649369 :XSUM : SUM OF EIGENVALUES = -335.046481591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 43.0696709527 Phidc= 93.628759512 Eimp-TrlogGimp= -42.5773424646 Tr(Sigma*G)/2-Phidc= -50.5590885593 = 17.485696659 sum_i Sigma_oo(i)*n(i)/2= 43.7511930753 *n/2= 43.8917985894 :EORB -14.8640991783 ------- SrIrO3.scfc -------- 1.ATOM Ir 14 CORE STATES :1S 001: 1S -5586.566233855 Ry :2S 001: 2S -975.757364527 Ry :2PP001: 2P* -934.537911590 Ry :2P 001: 2P -814.893194234 Ry :3S 001: 3S -227.476561916 Ry :3PP001: 3P* -209.038899334 Ry :3P 001: 3P -182.839458454 Ry :3DD001: 3D* -152.111220861 Ry :3D 001: 3D -146.450500959 Ry :4S 001: 4S -47.772205872 Ry :4PP001: 4P* -39.996017631 Ry :4P 001: 4P -33.799571083 Ry :4DD001: 4D* -21.068035174 Ry :4D 001: 4D -19.917886593 Ry 2.ATOM Sr 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.635 73.523 17.749 0.000 :1S 002: 1S -1169.698430741 Ry :2S 002: 2S -157.309297451 Ry :2PP002: 2P* -143.047506874 Ry :2P 002: 2P -138.019504338 Ry :3S 002: 3S -23.308894632 Ry :3PP002: 3P* -18.130118437 Ry :3P 002: 3P -17.359381033 Ry :3DD002: 3D* -8.272537892 Ry :3D 002: 3D -8.138053942 Ry 3.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 325.789 151.571 -288.383 0.000 :1S 003: 1S -36.537066372 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 303.608 121.722 -266.792 -78.634 :1S 004: 1S -36.544183617 Ry ------- SrIrO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7696.870580 0.000000 5496469.245677 5504166.116257 :RTO002: 2 164.085971 0.000000 72195.796138 72359.882109 :RTO003: 3 15.091614 0.000000 304.057516 319.149130 :RTO004: 4 15.085541 0.000000 304.063062 319.148603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.7176293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2494668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.3068711 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6845395 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6646605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 556.00000 555.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 29.7250044 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2425879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073957 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6868597 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6659528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0019260 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010770 :DIS : CHARGE DISTANCE ( 0.0061626 for atom 1 spin 1) 0.0021330 :BIG check (qbig,qrms,qtot) 0.205D-02 0.210D-02 0.213D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 57.53233 DISTAN 0.556D-02 % :CHARG: CLM CHARGE TOTAL 1.98442 DISTAN 0.318D-01 % :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.270D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.137D-01 0.200D+00 0.582D+00 0.137D-01 :DIRM : MEMORY 5/8 RESCALE 2.701 RED 1.049 PRED 0.194 NEXT 0.172 :INFO : DMIXM and Projections 0.137D-01 0.172D+00 :DIRP : |BROYD|= 0.455D-03 |PRATT|= 0.241D-03 ANGLE= 107.5 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.738D-03 ANGLE= 140.6 DEGREES MSEC1 MIXING SCHEME WITH 0.014 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 29.7248277 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2424214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.3074030 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869389 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6660149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -170125.55554217 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 14.280 10.475 9.706 0.000 partial forces :FOR003: 3.ATOM 37.949 7.813 37.136 0.000 partial forces :FOR004: 4.ATOM 62.675 -35.949 46.315 22.152 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.706 0.000 10.475 partial forces :FCA003: 3.ATOM 37.136 0.000 7.813 partial forces :FCA004: 4.ATOM -35.949 46.315 22.152 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 9.706000000 0.000000000 10.475000000 partial forces :FGL003: 3.ATOM 37.136000000 0.000000000 7.813000000 partial forces :FGL004: 4.ATOM -35.949000000 46.315000000 22.152000000 partial forces ------- SrIrO3.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 4 INDEPENDEND AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrIrO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56791 14.89860 10.51255 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1655.17040 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ir VCOUL-ZERO = -0.19277E-01 :EFG001: EFG = -6.64782 *10**21 V / m**2 V20 TOT/SRF= 3.14444 -0.00991 V22 TOT/SRF= 2.99825 0.00967 V22M TOT/SRF= 1.76459 0.06662 V21 TOT/SRF= -0.98946 0.03033 V21M TOT/SRF= -4.04208 -0.08542 1.18280 1.76459 -0.98946 0.84135 0.00000 0.00000 1.76459 -4.81369 -4.04208 0.00000 -6.64782 0.00000 -0.98946 -4.04208 3.63089 0.00000 0.00000 5.80647 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1778 -0.3836 0.0287 1.0000 -0.4443 0.3963 0.3761 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.9 :ETA001: ASYMM. ETA = 0.74688 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.23948E+00 :EFG002: EFG = -7.28394 *10**21 V / m**2 V20 TOT/SRF= 0.55533 0.00432 V22 TOT/SRF= 3.63933 0.01957 V22M TOT/SRF= 5.93659 0.03781 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.31871 5.93659 0.00000 6.64271 0.00000 0.00000 5.93659 -3.95995 0.00000 0.00000 -7.28394 0.00000 0.00000 0.00000 0.64124 0.00000 0.00000 0.64124 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5599 0.0000 0.5599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 29.2 :ETA002: ASYMM. ETA = 0.82393 ATOMNUMBER= 3 O VCOUL-ZERO = 0.65585E+00 :EFG003: EFG = 12.81588 *10**21 V / m**2 V20 TOT/SRF= 11.09888 1.01105 V22 TOT/SRF= -1.12979 -0.17303 V22M TOT/SRF= 0.79022 0.02566 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.53773 0.79022 0.00000 -7.78666 0.00000 0.00000 0.79022 -5.27816 0.00000 0.00000 -5.02922 0.00000 0.00000 0.00000 12.81588 0.00000 0.00000 12.81588 MAIN DIRECTIONS OF THE EFG 1.0000 0.3150 0.0000 -0.3150 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.5 :ETA003: ASYMM. ETA = 0.21516 ATOMNUMBER= 4 O VCOUL-ZERO = 0.66495E+00 :EFG004: EFG = 12.60759 *10**21 V / m**2 V20 TOT/SRF= 2.72902 0.21834 V22 TOT/SRF= 4.76322 0.44474 V22M TOT/SRF= 0.57766 -0.12143 V21 TOT/SRF= 9.35345 0.82097 V21M TOT/SRF= 1.21408 0.09196 3.18762 0.57766 9.35345 12.60759 0.00000 0.00000 0.57766 -6.33882 1.21408 0.00000 -6.76967 0.00000 9.35345 1.21408 3.15120 0.00000 0.00000 -5.83792 MAIN DIRECTIONS OF THE EFG 0.9987 0.4979 -0.9698 0.0945 1.0000 1.0000 1.0000 -0.5918 0.8740 :ANG004: ANGLE WITH OLD X-AXIS = 47.5 :ETA004: ASYMM. ETA = 0.07390 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 63.873 -63.344 -8.203 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 355.976 -143.813 325.633 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 364.869 -157.732 313.194 100.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216946E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216946E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387058E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522373E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522373E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435412E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435412E-02 :DEN : DENSITY INTEGRALS = -66556.09043903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11430 -1.11430 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.78739 -0.78739 :VZERO:v0,v0c,v0x -2.03480 -1.11430 -0.92050 v5,v5c,v5x -2.03480 -1.11430 -0.92050 :VZERY:v0,v0c,v0x -1.74994 -0.78739 -0.96255 v5,v5c,v5x -1.74994 -0.78739 -0.96255 :VZERX:v0,v0c,v0x -1.89869 -0.99648 -0.90221 v5,v5c,v5x -1.89869 -0.99648 -0.90221 ------- SrIrO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -6.2490 E(BOTTOM)= -6.432 E(TOP)= -6.066 LOCAL ORBITAL :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1045 E(BOTTOM)= -3.588 E(TOP)= -2.621 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 APW+lo :E3_0001: E( 3)= -3.5965 E(BOTTOM)= -3.610 E(TOP)= -3.583 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.485 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -1.8620 E(BOTTOM)= -2.464 E(TOP)= -1.260 LOCAL ORBITAL :E1_0002: E( 1)= -0.4390 E(BOTTOM)= -1.306 E(TOP)= 0.428 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6680 E(BOTTOM)= -1.614 E(TOP)= 0.278 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6680 E(BOTTOM)= -1.612 E(TOP)= 0.276 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.07143 0.10000 0.07143 1 :RKM : MATRIX SIZE 1944LOs: 200 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2129174 -6.2127855 -6.2126974 -6.2125829 -3.6041631 :EIG00006: -3.6041194 -3.6041161 -3.6041070 -3.6028223 -3.6027906 :EIG00011: -3.6027628 -3.6027315 -3.5992393 -3.5992335 -3.5991720 :EIG00016: -3.5991594 -3.5939082 -3.5938561 -3.5938485 -3.5938285 :EIG00021: -3.5926263 -3.5925851 -3.5925725 -3.5925291 -3.5858070 :EIG00026: -3.5857909 -3.5857648 -3.5857401 -3.5809054 -3.5808489 :EIG00031: -3.5808076 -3.5808033 -3.0494335 -3.0492638 -3.0487903 :EIG00036: -3.0484728 -3.0426096 -3.0425789 -3.0425724 -3.0424416 :EIG00041: -3.0179827 -3.0179003 -3.0175243 -3.0174884 -1.8131861 :EIG00046: -1.8114001 -1.8098683 -1.8084967 -0.7910875 -0.7877838 :EIG00051: -0.7626295 -0.7427392 -0.7209649 -0.7199209 -0.7160187 :EIG00056: -0.7084528 -0.6942283 -0.6932146 -0.6844045 -0.6676479 :EIG00061: -0.5076749 -0.4987056 -0.4971904 -0.4915171 -0.4903458 :EIG00066: -0.4891857 -0.4886083 -0.4851569 -0.4803944 -0.4588589 :EIG00071: -0.4571409 -0.4547882 0.0379455 0.0506157 0.0618375 :EIG00076: 0.0753709 0.0876719 0.0969157 0.1466074 0.1976386 :EIG00081: 0.2036466 0.2232444 0.2481934 0.2518831 0.2597754 :EIG00086: 0.2695462 0.2776948 0.2825558 0.2861656 0.2880506 :EIG00091: 0.3167115 0.3259568 0.3549928 0.3684107 0.3976534 :EIG00096: 0.4042205 0.4120902 0.4144113 0.4251836 0.4283186 :EIG00101: 0.4389421 0.4508678 0.4581158 0.4654043 0.4710338 :EIG00106: 0.4740097 0.4780446 0.4876747 0.4938154 0.5086946 :EIG00111: 0.5144307 0.5158869 0.5772573 0.5812196 0.6058519 :EIG00116: 0.6220441 0.6264720 0.6619575 0.6651718 0.6676262 :EIG00121: 0.7363422 0.7368204 0.7460140 0.7738742 0.8509247 :EIG00126: 0.9405192 1.0072037 1.0218481 1.0302911 1.0346183 :EIG00131: 1.0359272 1.0439843 1.0465564 1.0638644 1.0813115 :EIG00136: 1.1120937 1.1522831 1.1752572 1.1865663 1.1927581 :EIG00141: 1.1989120 1.2205477 1.2355297 1.2446932 1.2691772 :EIG00146: 1.2757128 1.2808134 1.2876818 1.3040868 1.3166652 :EIG00151: 1.3418330 1.3633507 1.3693032 1.4286573 1.4446973 :EIG00156: 1.4854432 1.4940456 1.5056461 1.5146820 1.5562217 :EIG00161: 1.5810893 1.5984657 1.6139964 1.6311391 1.6665807 :EIG00166: 1.6785096 1.6827759 1.6906258 1.7152489 1.7243210 :EIG00171: 1.7639924 1.7964980 1.8169456 1.8327973 1.8512685 :EIG00176: 1.9048077 1.9100208 1.9271537 1.9402704 1.9648753 :EIG00181: 1.9850667 1.9878599 2.0204892 2.0394317 2.0469350 :EIG00186: 2.0601570 2.0694422 2.0903302 2.1028352 2.1411138 :EIG00191: 2.1470933 2.1532646 2.1784262 2.2046139 2.2068733 :EIG00196: 2.2457501 2.2654276 2.2738510 2.2842167 2.2970964 :EIG00201: 2.3127052 2.3153454 2.3298175 2.3380833 2.3522112 :EIG00206: 2.3627026 2.3826172 2.3870586 2.3940113 2.4005242 :EIG00211: 2.4115381 2.4246737 2.4410107 2.4576901 2.4935016 :EIG00216: 2.4993493 2.5003752 2.5272663 2.5418334 2.5561865 :EIG00221: 2.5832583 2.6022517 2.6130588 2.6486499 2.6676644 :EIG00226: 2.6717443 2.6857808 2.6954784 2.7107494 2.7207588 :EIG00231: 2.7300671 2.7462523 2.7612955 2.7664850 2.7806688 :EIG00236: 2.7959491 2.8070077 2.8136643 2.8273717 2.8390820 :EIG00241: 2.8440322 2.8678344 2.8773959 2.8870240 2.9005246 :EIG00246: 2.9061140 2.9224612 2.9327266 2.9486749 2.9511300 :EIG00251: 2.9654632 2.9723314 2.9775527 2.9931749 3.0061510 :EIG00256: 3.0080353 3.0136519 3.0334590 3.0479876 3.0653164 :EIG00261: 3.0794779 3.0956323 3.1075814 3.1146949 3.1275586 :EIG00266: 3.1444676 3.1543053 3.1756946 3.1829440 3.1948515 :EIG00271: 3.2062893 3.2268526 3.2348921 3.2378643 3.2599050 :EIG00276: 3.2755875 3.2878179 3.3061984 3.3291929 3.3464113 :EIG00281: 3.3612233 3.3694465 3.3831553 3.3945573 3.4183783 :EIG00286: 3.4335177 3.4421624 3.4521739 3.4684120 3.4773727 :EIG00291: 3.4822424 3.5005039 3.5120067 3.5187830 3.5310187 :EIG00296: 3.5419788 3.5455603 3.5602659 3.5684686 3.5934099 :EIG00301: 3.5982747 3.6012470 3.6147130 3.6306477 3.6408922 :EIG00306: 3.6498302 3.6611477 3.6869141 3.6983893 3.7029504 :EIG00311: 3.7195253 3.7253696 3.7365387 3.7400353 3.7577052 :EIG00316: 3.7611824 3.7791722 3.7939122 3.7999521 3.8057705 :EIG00321: 3.8186795 3.8383229 3.8423995 3.8543880 3.8704094 :EIG00326: 3.8784817 3.8902476 3.9020389 3.9192199 3.9307960 :EIG00331: 3.9347066 3.9527031 3.9574588 3.9602076 3.9734154 :EIG00336: 3.9791670 3.9952394 4.0013567 4.0113578 4.0208419 :EIG00341: 4.0251858 4.0380322 4.0520802 4.0622823 4.0704409 :EIG00346: 4.0796718 4.0871280 4.0931724 4.0986732 4.1111425 :EIG00351: 4.1199060 4.1350765 4.1484739 4.1574535 4.1800035 :EIG00356: 4.1879325 4.2070290 4.2224028 4.2396483 4.2452787 :EIG00361: 4.2806225 4.2907495 4.3030036 4.3136397 4.3201970 :EIG00366: 4.3263403 4.3439701 4.3681485 4.3856775 4.3910454 :EIG00371: 4.4053334 4.4258130 4.4405335 4.4513539 4.4578879 :EIG00376: 4.4731932 4.4826509 4.4856762 4.5013650 4.5063468 :EIG00381: 4.5173451 4.5410492 4.5565369 4.5608987 4.5756848 :EIG00386: 4.5866078 4.6161624 4.6208528 4.6322096 4.6377026 :EIG00391: 4.6470440 4.6548772 4.6659929 4.6755814 4.6851531 :EIG00396: 4.7078315 4.7165511 4.7354029 4.7451555 4.7502930 :EIG00401: 4.7666423 4.7762486 4.7867321 4.7968203 4.8127526 :EIG00406: 4.8170044 4.8217633 4.8325820 4.8429397 4.8572977 :EIG00411: 4.8698253 4.8725394 4.8805509 4.8935444 4.9055248 :EIG00416: 4.9106805 4.9167530 4.9285277 4.9350750 4.9444305 :EIG00421: 4.9601688 4.9645923 4.9745882 4.9801617 4.9911484 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- SrIrO3.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.07143 0.10000 0.07143 1 MATRIX SIZE= 850 WEIGHT= 8.00 EIGENVALUES ARE: -6.2129174 -6.2129174 -6.2127855 -6.2127855 -6.2126974 -6.2126974 -6.2125829 -6.2125829 -3.7326189 -3.7326189 -3.7325796 -3.7325796 -3.7325561 -3.7325561 -3.7325422 -3.7325422 -3.7265570 -3.7265570 -3.7265228 -3.7265228 -3.7264992 -3.7264992 -3.7264869 -3.7264869 -3.7168911 -3.7168911 -3.7168784 -3.7168783 -3.7168086 -3.7168085 -3.7167926 -3.7167926 -3.6311583 -3.6311582 -3.6297039 -3.6297037 -3.6290096 -3.6290095 -3.6277449 -3.6277448 -3.5050600 -3.5050600 -3.5050097 -3.5050097 -3.5049876 -3.5049876 -3.5049529 -3.5049529 -3.4990501 -3.4990501 -3.4990288 -3.4990288 -3.4989869 -3.4989869 -3.4989729 -3.4989729 -3.4938749 -3.4938749 -3.4938525 -3.4938525 -3.4938446 -3.4938446 -3.4937940 -3.4937940 -3.4859819 -3.4859819 -3.4859626 -3.4859626 -3.4858950 -3.4858950 -3.4858796 -3.4858796 -2.7678133 -2.7678132 -2.7674306 -2.7674305 -2.7671483 -2.7671482 -2.7668066 -2.7668066 -2.7481641 -2.7481641 -2.7478248 -2.7478248 -2.7476619 -2.7476618 -2.7474241 -2.7474240 -1.8131853 -1.8131853 -1.8113896 -1.8113896 -1.8098678 -1.8098678 -1.8084966 -1.8084966 -0.7911922 -0.7911922 -0.7882328 -0.7882328 -0.7630864 -0.7630864 -0.7431030 -0.7431030 -0.7216459 -0.7216459 -0.7196660 -0.7196660 -0.7162076 -0.7162076 -0.7086112 -0.7086112 -0.6974529 -0.6974529 -0.6919089 -0.6919089 -0.6819828 -0.6819828 -0.6658285 -0.6658285 -0.5475122 -0.5475122 -0.5387618 -0.5387618 -0.5298544 -0.5298543 -0.5260172 -0.5260172 -0.4783873 -0.4783873 -0.4701856 -0.4701856 -0.4667409 -0.4667409 -0.4620682 -0.4620682 -0.4596410 -0.4596410 -0.4437371 -0.4437370 -0.4408373 -0.4408373 -0.4367573 -0.4367573 0.0371426 0.0371426 0.0478337 0.0478337 0.0608055 0.0608055 0.0723226 0.0723226 0.0855235 0.0855235 0.0942932 0.0942932 0.1473871 0.1473871 0.1971666 0.1971666 0.2039093 0.2039094 0.2227137 0.2227137 0.2386634 0.2386635 0.2493604 0.2493604 0.2576981 0.2576982 0.2714151 0.2714152 0.2749017 0.2749017 0.2830612 0.2830612 0.2879748 0.2879748 0.2944800 0.2944801 0.3205191 0.3205191 0.3283638 0.3283639 0.3550566 0.3550566 0.3675566 0.3675566 0.3882090 0.3882090 0.3985021 0.3985021 0.4094983 0.4094983 0.4122850 0.4122850 0.4190081 0.4190082 0.4330971 0.4330971 0.4389640 0.4389640 0.4506582 0.4506583 0.4575490 0.4575490 0.4651000 0.4651000 0.4706762 0.4706762 0.4733238 0.4733238 0.4764874 0.4764874 0.4875986 0.4875986 0.4929734 0.4929734 0.5068578 0.5068578 0.5135804 0.5135804 0.5218742 0.5218742 0.5704758 0.5704758 0.5821492 0.5821492 0.6050348 0.6050348 0.6162465 0.6162465 0.6318645 0.6318645 0.6528887 0.6528887 0.6668461 0.6668461 0.6844495 0.6844495 0.7346600 0.7346600 0.7396605 0.7396605 0.7533128 0.7533128 0.7803346 0.7803347 0.8546224 0.8546224 0.9406744 0.9406744 1.0074191 1.0074191 1.0226485 1.0226485 1.0300691 1.0300691 1.0345881 1.0345881 1.0420602 1.0420602 1.0441771 1.0441771 1.0495003 1.0495004 1.0643728 1.0643728 1.0814984 1.0814985 1.1121551 1.1121551 1.1524363 1.1524363 1.1751411 1.1751411 1.1867417 1.1867417 1.1933836 1.1933836 1.1989292 1.1989292 1.2205480 1.2205480 1.2357979 1.2357979 1.2442026 1.2442026 1.2690727 1.2690727 1.2756846 1.2756846 1.2812151 1.2812151 1.2878397 1.2878397 1.3041264 1.3041264 1.3167515 1.3167515 1.3418041 1.3418041 1.3631075 1.3631075 1.3692659 1.3692659 1.4280321 1.4280321 1.4443334 1.4443334 1.4844715 1.4844715 1.4925223 1.4925223 ******************************************************** ------- SrIrO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :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 = 236.000 :FER : F E R M I - ENERGY = 0.62808 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.250320 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1667 5.9720 5.061714.0413 1.0340 1.0338 1.0315 1.1257 0.7987 1.3209 0.7056 1.2886 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0191 -6.1256 5.8304 -3.0361 0.0998 -0.6853 13.9985 -3.5928 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1477 0.1940 0.1416 0.2466 4.9619 0.4730 0.0428 0.2870 QXX QXY QYY QZZ UP TO R :VZZ001: 0.78732 1.59368 -4.63549 3.84817 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2215 0.1551 0.0138 1.6659 1.6186 1.6494 0.0286 0.0369 0.0287 0.0333 0.0332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8817 -1.8055 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0324 0.3682 0.2140 0.3748 0.1490 0.3481 0.0126 0.3416 QXX QXY QYY QZZ UP TO R :VZZ002: 3.32587 5.89882 -3.94808 0.62221 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.684048 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9295 0.0385 0.0099 1.4034 1.3864 1.2055 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6542 -0.7109 0.0349 -0.8802 0.0062 -1.5962 0.0017 -2.2572 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: 0.0483 0.2838 3.8946 0.3135 0.0323 0.4535 0.0082 0.4369 QXX QXY QYY QZZ UP TO R :VZZ003: -6.59929 0.73850 -4.89301 11.49230 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.664374 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9157 0.0356 0.0090 1.2950 1.3883 1.2930 0.0104 0.0086 0.0079 0.0172 0.0076 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: 1.6556 -0.7089 0.0301 -0.8981 0.0054 -1.6502 0.0015 -2.3066 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: 0.0451 0.3064 3.8856 0.3126 0.0302 0.4694 0.0075 0.4402 QXX QXY QYY QZZ UP TO R :VZZ004: 2.82508 0.74636 -5.69800 2.87292 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.492784163 :XSUM : SUM OF EIGENVALUES = -335.050958196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 43.0552951443 Phidc= 93.619383704 Eimp-TrlogGimp= -42.6011502998 Tr(Sigma*G)/2-Phidc= -50.5640885596 = 17.4830144439 sum_i Sigma_oo(i)*n(i)/2= 43.7377930922 *n/2= 43.8806712472 :EORB -14.8655691514 ------- SrIrO3.scfc -------- 1.ATOM Ir 14 CORE STATES :1S 001: 1S -5586.566439384 Ry :2S 001: 2S -975.757568395 Ry :2PP001: 2P* -934.538116121 Ry :2P 001: 2P -814.893398358 Ry :3S 001: 3S -227.476757347 Ry :3PP001: 3P* -209.039095433 Ry :3P 001: 3P -182.839653483 Ry :3DD001: 3D* -152.111417787 Ry :3D 001: 3D -146.450697546 Ry :4S 001: 4S -47.772384843 Ry :4PP001: 4P* -39.996196413 Ry :4P 001: 4P -33.799747699 Ry :4DD001: 4D* -21.068211222 Ry :4D 001: 4D -19.918061938 Ry 2.ATOM Sr 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.890 73.753 17.880 0.000 :1S 002: 1S -1169.698402718 Ry :2S 002: 2S -157.309270079 Ry :2PP002: 2P* -143.047479393 Ry :2P 002: 2P -138.019476876 Ry :3S 002: 3S -23.308868424 Ry :3PP002: 3P* -18.130092223 Ry :3P 002: 3P -17.359354853 Ry :3DD002: 3D* -8.272511695 Ry :3D 002: 3D -8.138027757 Ry 3.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 325.827 151.593 -288.414 0.000 :1S 003: 1S -36.536946370 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 303.632 121.738 -266.813 -78.635 :1S 004: 1S -36.544091194 Ry ------- SrIrO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7696.812144 0.000000 5496469.265157 5504166.077301 :RTO002: 2 164.085806 0.000000 72195.796070 72359.881876 :RTO003: 3 15.091369 0.000000 304.057461 319.148830 :RTO004: 4 15.085363 0.000000 304.063018 319.148382 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.7185912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2503065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.3068556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6840480 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6643738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 556.00000 555.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 29.7248277 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2424214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.3074030 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869389 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6660149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0069702 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0024094 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0013712 :DIS : CHARGE DISTANCE ( 0.0069702 for atom 1 spin 1) 0.0025124 :BIG check (qbig,qrms,qtot) 0.232D-02 0.242D-02 0.251D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 57.53199 DISTAN 0.581D-02 % :CHARG: CLM CHARGE TOTAL 1.98442 DISTAN 0.363D-01 % :REDuction and DMIX in Broyd: 1.0950 0.2000 :INFO : Dynamic rescale 0.273D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.121D-01 0.200D+00 0.679D+00 0.121D-01 :DIRM : MEMORY 6/8 RESCALE 2.729 RED 1.132 PRED 0.172 NEXT 0.147 :INFO : DMIXM and Projections 0.121D-01 0.147D+00 :DIRP : |BROYD|= 0.383D-03 |PRATT|= 0.225D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.739D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.012 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 29.7249858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2425767 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073961 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6868715 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6659547 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -170125.55843394 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 14.212 10.409 9.677 0.000 partial forces :FOR003: 3.ATOM 38.023 7.780 37.219 0.000 partial forces :FOR004: 4.ATOM 62.752 -35.994 46.381 22.160 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.677 0.000 10.409 partial forces :FCA003: 3.ATOM 37.219 0.000 7.780 partial forces :FCA004: 4.ATOM -35.994 46.381 22.160 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 9.677000000 0.000000000 10.409000000 partial forces :FGL003: 3.ATOM 37.219000000 0.000000000 7.780000000 partial forces :FGL004: 4.ATOM -35.994000000 46.381000000 22.160000000 partial forces ------- SrIrO3.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 4 INDEPENDEND AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrIrO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56791 14.89860 10.51255 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1655.17040 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ir VCOUL-ZERO = -0.19209E-01 :EFG001: EFG = -6.65496 *10**21 V / m**2 V20 TOT/SRF= 3.14842 -0.00990 V22 TOT/SRF= 2.99768 0.00966 V22M TOT/SRF= 1.77199 0.06668 V21 TOT/SRF= -0.98670 0.03034 V21M TOT/SRF= -4.04767 -0.08547 1.17994 1.77199 -0.98670 0.84165 0.00000 0.00000 1.77199 -4.81542 -4.04767 0.00000 -6.65496 0.00000 -0.98670 -4.04767 3.63548 0.00000 0.00000 5.81332 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1788 -0.3830 0.0297 1.0000 -0.4447 0.3962 0.3762 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.9 :ETA001: ASYMM. ETA = 0.74706 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.23946E+00 :EFG002: EFG = -7.28377 *10**21 V / m**2 V20 TOT/SRF= 0.55540 0.00432 V22 TOT/SRF= 3.63952 0.01957 V22M TOT/SRF= 5.93623 0.03781 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.31886 5.93623 0.00000 6.64245 0.00000 0.00000 5.93623 -3.96017 0.00000 0.00000 -7.28377 0.00000 0.00000 0.00000 0.64132 0.00000 0.00000 0.64132 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5599 0.0000 0.5599 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 29.2 :ETA002: ASYMM. ETA = 0.82391 ATOMNUMBER= 3 O VCOUL-ZERO = 0.65584E+00 :EFG003: EFG = 12.81351 *10**21 V / m**2 V20 TOT/SRF= 11.09683 1.01092 V22 TOT/SRF= -1.12760 -0.17299 V22M TOT/SRF= 0.79127 0.02567 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.53436 0.79127 0.00000 -7.78429 0.00000 0.00000 0.79127 -5.27915 0.00000 0.00000 -5.02922 0.00000 0.00000 0.00000 12.81351 0.00000 0.00000 12.81351 MAIN DIRECTIONS OF THE EFG 1.0000 0.3159 0.0000 -0.3159 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.5 :ETA003: ASYMM. ETA = 0.21501 ATOMNUMBER= 4 O VCOUL-ZERO = 0.66494E+00 :EFG004: EFG = 12.60536 *10**21 V / m**2 V20 TOT/SRF= 2.72895 0.21831 V22 TOT/SRF= 4.76289 0.44470 V22M TOT/SRF= 0.57881 -0.12141 V21 TOT/SRF= 9.35141 0.82086 V21M TOT/SRF= 1.21272 0.09192 3.18733 0.57881 9.35141 12.60536 0.00000 0.00000 0.57881 -6.33845 1.21272 0.00000 -6.76704 0.00000 9.35141 1.21272 3.15113 0.00000 0.00000 -5.83833 MAIN DIRECTIONS OF THE EFG 0.9987 0.4964 -0.9722 0.0945 1.0000 1.0000 1.0000 -0.5903 0.8764 :ANG004: ANGLE WITH OLD X-AXIS = 47.5 :ETA004: ASYMM. ETA = 0.07368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 63.628 -63.111 -8.095 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 355.861 -143.781 325.522 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 364.763 -157.682 313.097 100.790 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1217006E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1217006E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387057E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522358E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522358E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435419E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435419E-02 :DEN : DENSITY INTEGRALS = -66556.12774336 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11428 -1.11428 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.78737 -0.78737 :VZERO:v0,v0c,v0x -2.03478 -1.11428 -0.92050 v5,v5c,v5x -2.03478 -1.11428 -0.92050 :VZERY:v0,v0c,v0x -1.74992 -0.78737 -0.96255 v5,v5c,v5x -1.74992 -0.78737 -0.96255 :VZERX:v0,v0c,v0x -1.89868 -0.99647 -0.90221 v5,v5c,v5x -1.89868 -0.99647 -0.90221 ------- SrIrO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -6.2485 E(BOTTOM)= -6.432 E(TOP)= -6.065 LOCAL ORBITAL :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1045 E(BOTTOM)= -3.588 E(TOP)= -2.621 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 APW+lo :E3_0001: E( 3)= -3.5965 E(BOTTOM)= -3.610 E(TOP)= -3.583 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.485 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -1.8620 E(BOTTOM)= -2.464 E(TOP)= -1.260 LOCAL ORBITAL :E1_0002: E( 1)= -0.4390 E(BOTTOM)= -1.306 E(TOP)= 0.428 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6690 E(BOTTOM)= -1.616 E(TOP)= 0.278 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6680 E(BOTTOM)= -1.612 E(TOP)= 0.276 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.07143 0.10000 0.07143 1 :RKM : MATRIX SIZE 1944LOs: 200 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2127843 -6.2126523 -6.2125642 -6.2124497 -3.6040117 :EIG00006: -3.6039680 -3.6039647 -3.6039556 -3.6026711 -3.6026395 :EIG00011: -3.6026116 -3.6025803 -3.5990851 -3.5990793 -3.5990179 :EIG00016: -3.5990052 -3.5937557 -3.5937036 -3.5936960 -3.5936760 :EIG00021: -3.5924692 -3.5924279 -3.5924154 -3.5923720 -3.5856484 :EIG00026: -3.5856323 -3.5856062 -3.5855815 -3.5807472 -3.5806907 :EIG00031: -3.5806494 -3.5806451 -3.0493183 -3.0491484 -3.0486750 :EIG00036: -3.0483574 -3.0424879 -3.0424573 -3.0424507 -3.0423199 :EIG00041: -3.0178497 -3.0177670 -3.0173909 -3.0173553 -1.8132076 :EIG00046: -1.8114216 -1.8098898 -1.8085182 -0.7911182 -0.7878116 :EIG00051: -0.7626633 -0.7427735 -0.7209955 -0.7199536 -0.7160513 :EIG00056: -0.7084839 -0.6942650 -0.6932490 -0.6844386 -0.6676847 :EIG00061: -0.5076951 -0.4987263 -0.4972109 -0.4915383 -0.4903661 :EIG00066: -0.4892065 -0.4886292 -0.4851777 -0.4804154 -0.4588809 :EIG00071: -0.4571638 -0.4548119 0.0379471 0.0506328 0.0618500 :EIG00076: 0.0753931 0.0876951 0.0969393 0.1466119 0.1976466 :EIG00081: 0.2036579 0.2232606 0.2481866 0.2518834 0.2597650 :EIG00086: 0.2695417 0.2776968 0.2825637 0.2861489 0.2880641 :EIG00091: 0.3166965 0.3259388 0.3549603 0.3683837 0.3976581 :EIG00096: 0.4042303 0.4120795 0.4144280 0.4251816 0.4283417 :EIG00101: 0.4389218 0.4508425 0.4580894 0.4653767 0.4710110 :EIG00106: 0.4739746 0.4780422 0.4876753 0.4938098 0.5086656 :EIG00111: 0.5144110 0.5158964 0.5773035 0.5812813 0.6059097 :EIG00116: 0.6220764 0.6265043 0.6619964 0.6652106 0.6676656 :EIG00121: 0.7363980 0.7368759 0.7460658 0.7739281 0.8509712 :EIG00126: 0.9405186 1.0072022 1.0218768 1.0302999 1.0346351 :EIG00131: 1.0359537 1.0439724 1.0465579 1.0638576 1.0812953 :EIG00136: 1.1120770 1.1522664 1.1752537 1.1865477 1.1927482 :EIG00141: 1.1988983 1.2205366 1.2355189 1.2446801 1.2691596 :EIG00146: 1.2756969 1.2807956 1.2876660 1.3040701 1.3166527 :EIG00151: 1.3418223 1.3633500 1.3693047 1.4286458 1.4446944 :EIG00156: 1.4854467 1.4940394 1.5056457 1.5146817 1.5562309 :EIG00161: 1.5810792 1.5984501 1.6139867 1.6311281 1.6665624 :EIG00166: 1.6784989 1.6827733 1.6906095 1.7152522 1.7243189 :EIG00171: 1.7639980 1.7964966 1.8169369 1.8327994 1.8512698 :EIG00176: 1.9048069 1.9100164 1.9271529 1.9402755 1.9648726 :EIG00181: 1.9850667 1.9878657 2.0204955 2.0394253 2.0469361 :EIG00186: 2.0601611 2.0694366 2.0903254 2.1028337 2.1411107 :EIG00191: 2.1470976 2.1532596 2.1784246 2.2046139 2.2068758 :EIG00196: 2.2457536 2.2654312 2.2738463 2.2842148 2.2970995 :EIG00201: 2.3127075 2.3153392 2.3298177 2.3380799 2.3522099 :EIG00206: 2.3626962 2.3826160 2.3870637 2.3940135 2.4005141 :EIG00211: 2.4115341 2.4246734 2.4410081 2.4576807 2.4934965 :EIG00216: 2.4993377 2.5003764 2.5272547 2.5418217 2.5561828 :EIG00221: 2.5832512 2.6022450 2.6130496 2.6486468 2.6676609 :EIG00226: 2.6717438 2.6857794 2.6954777 2.7107475 2.7207551 :EIG00231: 2.7300605 2.7462526 2.7613020 2.7664825 2.7806623 :EIG00236: 2.7959543 2.8070042 2.8136659 2.8273764 2.8390873 :EIG00241: 2.8440488 2.8678351 2.8774105 2.8870243 2.9005274 :EIG00246: 2.9061207 2.9224672 2.9327292 2.9486827 2.9511308 :EIG00251: 2.9654549 2.9723396 2.9775544 2.9931776 3.0061605 :EIG00256: 3.0080404 3.0136518 3.0334617 3.0479898 3.0653259 :EIG00261: 3.0794799 3.0956363 3.1075862 3.1147010 3.1275628 :EIG00266: 3.1444766 3.1543132 3.1756972 3.1829479 3.1948637 :EIG00271: 3.2062895 3.2268583 3.2348956 3.2378710 3.2599123 :EIG00276: 3.2755872 3.2878217 3.3062005 3.3292063 3.3464128 :EIG00281: 3.3612257 3.3694457 3.3831634 3.3945613 3.4183839 :EIG00286: 3.4335242 3.4421662 3.4521755 3.4684188 3.4773830 :EIG00291: 3.4822464 3.5005119 3.5120116 3.5187813 3.5310224 :EIG00296: 3.5419834 3.5455652 3.5602743 3.5684716 3.5934117 :EIG00301: 3.5982719 3.6012462 3.6147148 3.6306514 3.6408909 :EIG00306: 3.6498287 3.6611443 3.6869145 3.6983891 3.7029535 :EIG00311: 3.7195254 3.7253698 3.7365397 3.7400281 3.7577031 :EIG00316: 3.7611746 3.7791765 3.7939081 3.7999449 3.8057682 :EIG00321: 3.8186759 3.8383192 3.8423958 3.8543854 3.8704098 :EIG00326: 3.8784852 3.8902538 3.9020437 3.9192201 3.9308048 :EIG00331: 3.9347025 3.9527022 3.9574508 3.9602100 3.9734158 :EIG00336: 3.9791645 3.9952405 4.0013581 4.0113579 4.0208383 :EIG00341: 4.0251874 4.0380251 4.0520826 4.0622827 4.0704444 :EIG00346: 4.0796683 4.0871340 4.0931685 4.0986679 4.1111395 :EIG00351: 4.1199112 4.1350817 4.1484713 4.1574545 4.1799984 :EIG00356: 4.1879294 4.2070317 4.2224052 4.2396510 4.2452819 :EIG00361: 4.2806243 4.2907508 4.3030042 4.3136401 4.3201959 :EIG00366: 4.3263424 4.3439737 4.3681509 4.3856794 4.3910503 :EIG00371: 4.4053376 4.4258168 4.4405355 4.4513512 4.4578930 :EIG00376: 4.4731888 4.4826486 4.4856824 4.5013699 4.5063482 :EIG00381: 4.5173473 4.5410485 4.5565341 4.5609018 4.5756782 :EIG00386: 4.5866054 4.6161654 4.6208559 4.6322147 4.6377070 :EIG00391: 4.6470523 4.6548829 4.6659965 4.6755854 4.6851563 :EIG00396: 4.7078294 4.7165552 4.7354090 4.7451548 4.7502907 :EIG00401: 4.7666471 4.7762527 4.7867320 4.7968177 4.8127583 :EIG00406: 4.8170050 4.8217680 4.8325829 4.8429414 4.8572937 :EIG00411: 4.8698284 4.8725382 4.8805520 4.8935487 4.9055261 :EIG00416: 4.9106820 4.9167549 4.9285272 4.9350754 4.9444340 :EIG00421: 4.9601661 4.9645976 4.9745906 4.9801660 4.9911527 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- SrIrO3.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.07143 0.10000 0.07143 1 MATRIX SIZE= 850 WEIGHT= 8.00 EIGENVALUES ARE: -6.2127843 -6.2127843 -6.2126523 -6.2126523 -6.2125643 -6.2125643 -6.2124498 -6.2124498 -3.7324661 -3.7324661 -3.7324267 -3.7324267 -3.7324032 -3.7324032 -3.7323894 -3.7323894 -3.7264010 -3.7264009 -3.7263668 -3.7263667 -3.7263432 -3.7263432 -3.7263309 -3.7263308 -3.7167323 -3.7167323 -3.7167196 -3.7167195 -3.7166498 -3.7166497 -3.7166338 -3.7166338 -3.6310296 -3.6310294 -3.6295752 -3.6295750 -3.6288808 -3.6288807 -3.6276162 -3.6276161 -3.5049098 -3.5049098 -3.5048595 -3.5048595 -3.5048374 -3.5048374 -3.5048027 -3.5048027 -3.4988974 -3.4988974 -3.4988761 -3.4988761 -3.4988343 -3.4988343 -3.4988202 -3.4988202 -3.4937200 -3.4937200 -3.4936976 -3.4936976 -3.4936897 -3.4936897 -3.4936391 -3.4936391 -3.4858246 -3.4858246 -3.4858053 -3.4858053 -3.4857377 -3.4857377 -3.4857223 -3.4857223 -2.7676978 -2.7676977 -2.7673149 -2.7673149 -2.7670325 -2.7670325 -2.7666908 -2.7666908 -2.7480380 -2.7480380 -2.7476987 -2.7476987 -2.7475356 -2.7475355 -2.7472978 -2.7472977 -1.8132068 -1.8132068 -1.8114111 -1.8114111 -1.8098893 -1.8098893 -1.8085181 -1.8085181 -0.7912228 -0.7912228 -0.7882605 -0.7882605 -0.7631201 -0.7631201 -0.7431371 -0.7431371 -0.7216763 -0.7216763 -0.7196986 -0.7196986 -0.7162400 -0.7162400 -0.7086423 -0.7086423 -0.6974879 -0.6974879 -0.6919446 -0.6919446 -0.6820168 -0.6820168 -0.6658652 -0.6658652 -0.5475330 -0.5475330 -0.5387830 -0.5387830 -0.5298758 -0.5298758 -0.5260396 -0.5260396 -0.4784076 -0.4784076 -0.4702058 -0.4702058 -0.4667615 -0.4667615 -0.4620889 -0.4620889 -0.4596618 -0.4596618 -0.4437593 -0.4437593 -0.4408589 -0.4408589 -0.4367802 -0.4367802 0.0371453 0.0371453 0.0478516 0.0478516 0.0608198 0.0608198 0.0723443 0.0723443 0.0855477 0.0855477 0.0943177 0.0943177 0.1473915 0.1473915 0.1971757 0.1971757 0.2039202 0.2039202 0.2227294 0.2227294 0.2386480 0.2386481 0.2493712 0.2493712 0.2576930 0.2576931 0.2714136 0.2714137 0.2749042 0.2749042 0.2830671 0.2830671 0.2879837 0.2879837 0.2944643 0.2944644 0.3205031 0.3205032 0.3283456 0.3283456 0.3550260 0.3550261 0.3675332 0.3675333 0.3882396 0.3882397 0.3985355 0.3985355 0.4094947 0.4094948 0.4122880 0.4122881 0.4189982 0.4189982 0.4330911 0.4330911 0.4389457 0.4389457 0.4506311 0.4506311 0.4575190 0.4575190 0.4650734 0.4650735 0.4706535 0.4706535 0.4732988 0.4732988 0.4764697 0.4764697 0.4875914 0.4875915 0.4929613 0.4929613 0.5068296 0.5068297 0.5135536 0.5135537 0.5218942 0.5218942 0.5705247 0.5705247 0.5821947 0.5821947 0.6050854 0.6050854 0.6162868 0.6162869 0.6318994 0.6318994 0.6529253 0.6529253 0.6668854 0.6668854 0.6844942 0.6844942 0.7347163 0.7347163 0.7397153 0.7397153 0.7533663 0.7533663 0.7803889 0.7803889 0.8546688 0.8546688 0.9406739 0.9406739 1.0074168 1.0074168 1.0226708 1.0226708 1.0300758 1.0300758 1.0346152 1.0346152 1.0420685 1.0420685 1.0441696 1.0441696 1.0495145 1.0495145 1.0643667 1.0643667 1.0814824 1.0814824 1.1121385 1.1121385 1.1524198 1.1524198 1.1751371 1.1751371 1.1867238 1.1867238 1.1933738 1.1933738 1.1989156 1.1989156 1.2205370 1.2205370 1.2357872 1.2357872 1.2441896 1.2441896 1.2690553 1.2690553 1.2756686 1.2756686 1.2811973 1.2811973 1.2878240 1.2878240 1.3041097 1.3041097 1.3167390 1.3167390 1.3417935 1.3417936 1.3631064 1.3631064 1.3692678 1.3692678 1.4280210 1.4280210 1.4443300 1.4443300 1.4844752 1.4844752 1.4925178 1.4925178 ******************************************************** ------- SrIrO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :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 = 236.000 :FER : F E R M I - ENERGY = 0.62788 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.250154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1667 5.9720 5.061614.0413 1.0340 1.0339 1.0315 1.1256 0.7985 1.3210 0.7055 1.2889 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0191 -6.1254 5.8304 -3.0360 0.0998 -0.6854 13.9985 -3.5926 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1477 0.1994 0.1416 0.2484 4.9618 0.4669 0.0428 0.2893 QXX QXY QYY QZZ UP TO R :VZZ001: 0.82736 1.62156 -4.66565 3.83829 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307201 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2215 0.1551 0.0138 1.6658 1.6185 1.6493 0.0286 0.0369 0.0287 0.0333 0.0332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8817 -1.8055 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0324 0.3676 0.2139 0.3786 0.1490 0.3465 0.0126 0.3414 QXX QXY QYY QZZ UP TO R :VZZ002: 3.32393 5.89962 -3.94766 0.62373 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.684291 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9297 0.0385 0.0099 1.4035 1.3864 1.2056 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6543 -0.7110 0.0349 -0.8802 0.0062 -1.5963 0.0017 -2.2572 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: 0.0482 0.2887 3.8948 0.3165 0.0323 0.4435 0.0082 0.4376 QXX QXY QYY QZZ UP TO R :VZZ003: -6.60126 0.74184 -4.89195 11.49322 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.664441 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9158 0.0356 0.0090 1.2950 1.3883 1.2930 0.0104 0.0085 0.0079 0.0172 0.0076 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: 1.6556 -0.7089 0.0301 -0.8982 0.0054 -1.6503 0.0015 -2.3066 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: 0.0451 0.3083 3.8857 0.3146 0.0302 0.4627 0.0075 0.4410 QXX QXY QYY QZZ UP TO R :VZZ004: 2.82592 0.75060 -5.69978 2.87385 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.480866328 :XSUM : SUM OF EIGENVALUES = -335.045908836 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 43.040275187 Phidc= 93.5374382091 Eimp-TrlogGimp= -42.4966062818 Tr(Sigma*G)/2-Phidc= -50.4971630221 = 17.4799865353 sum_i Sigma_oo(i)*n(i)/2= 43.7214557241 *n/2= 43.8346691808 :EORB -14.8458934046 ------- SrIrO3.scfc -------- 1.ATOM Ir 14 CORE STATES :1S 001: 1S -5586.566260778 Ry :2S 001: 2S -975.757391143 Ry :2PP001: 2P* -934.537938295 Ry :2P 001: 2P -814.893220881 Ry :3S 001: 3S -227.476586941 Ry :3PP001: 3P* -209.038924521 Ry :3P 001: 3P -182.839483349 Ry :3DD001: 3D* -152.111246214 Ry :3D 001: 3D -146.450526234 Ry :4S 001: 4S -47.772225333 Ry :4PP001: 4P* -39.996037024 Ry :4P 001: 4P -33.799589729 Ry :4DD001: 4D* -21.068053655 Ry :4D 001: 4D -19.917904844 Ry 2.ATOM Sr 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.698 73.576 17.795 0.000 :1S 002: 1S -1169.698428475 Ry :2S 002: 2S -157.309295288 Ry :2PP002: 2P* -143.047504694 Ry :2P 002: 2P -138.019502161 Ry :3S 002: 3S -23.308892634 Ry :3PP002: 3P* -18.130116437 Ry :3P 002: 3P -17.359379038 Ry :3DD002: 3D* -8.272535893 Ry :3D 002: 3D -8.138051944 Ry 3.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 325.794 151.582 -288.383 0.000 :1S 003: 1S -36.537046721 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 303.603 121.727 -266.784 -78.636 :1S 004: 1S -36.544180164 Ry ------- SrIrO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7696.878122 0.000000 5496469.251597 5504166.129720 :RTO002: 2 164.085243 0.000000 72195.796128 72359.881371 :RTO003: 3 15.091544 0.000000 304.057506 319.149050 :RTO004: 4 15.085439 0.000000 304.063060 319.148498 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.7178104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2501404 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.3068389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6842908 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6644413 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 556.00000 555.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 29.7249858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2425767 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073961 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6868715 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6659547 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0067460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0021444 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0012610 :DIS : CHARGE DISTANCE ( 0.0067460 for atom 1 spin 1) 0.0023721 :BIG check (qbig,qrms,qtot) 0.225D-02 0.231D-02 0.237D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 57.53223 DISTAN 0.561D-02 % :CHARG: CLM CHARGE TOTAL 1.98442 DISTAN 0.345D-01 % :REDuction and DMIX in Broyd: 1.0953 0.2000 :INFO : Dynamic rescale 0.275D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.127D-01 0.200D+00 0.760D+00 0.127D-01 :DIRM : MEMORY 7/8 RESCALE 2.749 RED 0.952 PRED 0.147 NEXT 0.132 :INFO : DMIXM and Projections 0.127D-01 0.132D+00 :DIRP : |BROYD|= 0.431D-03 |PRATT|= 0.230D-03 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.902D-03 |PRATT|= 0.739D-03 ANGLE= 109.9 DEGREES MSEC1 MIXING SCHEME WITH 0.013 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 29.7249224 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2425345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073962 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869225 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6659581 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -170125.53833924 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 14.269 10.465 9.700 0.000 partial forces :FOR003: 3.ATOM 37.949 7.801 37.139 0.000 partial forces :FOR004: 4.ATOM 62.677 -35.955 46.313 22.154 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.700 0.000 10.465 partial forces :FCA003: 3.ATOM 37.139 0.000 7.801 partial forces :FCA004: 4.ATOM -35.955 46.313 22.154 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 9.700000000 0.000000000 10.465000000 partial forces :FGL003: 3.ATOM 37.139000000 0.000000000 7.801000000 partial forces :FGL004: 4.ATOM -35.955000000 46.313000000 22.154000000 partial forces ------- SrIrO3.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 4 INDEPENDEND AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrIrO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56791 14.89860 10.51255 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1655.17040 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ir VCOUL-ZERO = -0.19228E-01 :EFG001: EFG = -6.62852 *10**21 V / m**2 V20 TOT/SRF= 3.13924 -0.00993 V22 TOT/SRF= 2.98392 0.00962 V22M TOT/SRF= 1.75648 0.06661 V21 TOT/SRF= -0.98574 0.03036 V21M TOT/SRF= -4.03659 -0.08542 1.17148 1.75648 -0.98574 0.83301 0.00000 0.00000 1.75648 -4.79636 -4.03659 0.00000 -6.62852 0.00000 -0.98574 -4.03659 3.62488 0.00000 0.00000 5.79551 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1776 -0.3820 0.0289 1.0000 -0.4445 0.3948 0.3766 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.8 :ETA001: ASYMM. ETA = 0.74866 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.23946E+00 :EFG002: EFG = -7.28304 *10**21 V / m**2 V20 TOT/SRF= 0.55436 0.00431 V22 TOT/SRF= 3.63988 0.01957 V22M TOT/SRF= 5.93586 0.03780 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.31982 5.93586 0.00000 6.64292 0.00000 0.00000 5.93586 -3.95994 0.00000 0.00000 -7.28304 0.00000 0.00000 0.00000 0.64012 0.00000 0.00000 0.64012 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5598 0.0000 0.5598 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 29.2 :ETA002: ASYMM. ETA = 0.82422 ATOMNUMBER= 3 O VCOUL-ZERO = 0.65585E+00 :EFG003: EFG = 12.81445 *10**21 V / m**2 V20 TOT/SRF= 11.09764 1.01097 V22 TOT/SRF= -1.12869 -0.17301 V22M TOT/SRF= 0.79097 0.02567 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.53591 0.79097 0.00000 -7.78547 0.00000 0.00000 0.79097 -5.27854 0.00000 0.00000 -5.02897 0.00000 0.00000 0.00000 12.81445 0.00000 0.00000 12.81445 MAIN DIRECTIONS OF THE EFG 1.0000 0.3155 0.0000 -0.3155 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.5 :ETA003: ASYMM. ETA = 0.21511 ATOMNUMBER= 4 O VCOUL-ZERO = 0.66494E+00 :EFG004: EFG = 12.60539 *10**21 V / m**2 V20 TOT/SRF= 2.72853 0.21831 V22 TOT/SRF= 4.76176 0.44469 V22M TOT/SRF= 0.57798 -0.12143 V21 TOT/SRF= 9.35210 0.82088 V21M TOT/SRF= 1.21375 0.09195 3.18644 0.57798 9.35210 12.60539 0.00000 0.00000 0.57798 -6.33708 1.21375 0.00000 -6.76795 0.00000 9.35210 1.21375 3.15064 0.00000 0.00000 -5.83744 MAIN DIRECTIONS OF THE EFG 0.9987 0.4984 -0.9688 0.0945 1.0000 1.0000 1.0000 -0.5924 0.8730 :ANG004: ANGLE WITH OLD X-AXIS = 47.5 :ETA004: ASYMM. ETA = 0.07382 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 63.933 -63.389 -8.320 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 355.894 -143.890 325.510 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 364.733 -157.729 313.032 100.809 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216988E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1216988E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3387004E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522386E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522386E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435405E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435405E-02 :DEN : DENSITY INTEGRALS = -66556.10826669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11428 -1.11428 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.78737 -0.78737 :VZERO:v0,v0c,v0x -2.03479 -1.11428 -0.92050 v5,v5c,v5x -2.03479 -1.11428 -0.92050 :VZERY:v0,v0c,v0x -1.74992 -0.78737 -0.96255 v5,v5c,v5x -1.74992 -0.78737 -0.96255 :VZERX:v0,v0c,v0x -1.89868 -0.99647 -0.90221 v5,v5c,v5x -1.89868 -0.99647 -0.90221 ------- SrIrO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -6.2485 E(BOTTOM)= -6.432 E(TOP)= -6.065 LOCAL ORBITAL :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1045 E(BOTTOM)= -3.588 E(TOP)= -2.621 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 APW+lo :E3_0001: E( 3)= -3.5965 E(BOTTOM)= -3.610 E(TOP)= -3.583 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.485 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -1.8620 E(BOTTOM)= -2.464 E(TOP)= -1.260 LOCAL ORBITAL :E1_0002: E( 1)= -0.4390 E(BOTTOM)= -1.306 E(TOP)= 0.428 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6680 E(BOTTOM)= -1.614 E(TOP)= 0.278 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6680 E(BOTTOM)= -1.612 E(TOP)= 0.276 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.07143 0.10000 0.07143 1 :RKM : MATRIX SIZE 1944LOs: 200 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2128288 -6.2126968 -6.2126087 -6.2124942 -3.6040740 :EIG00006: -3.6040304 -3.6040270 -3.6040179 -3.6027328 -3.6027011 :EIG00011: -3.6026734 -3.6026420 -3.5991527 -3.5991468 -3.5990855 :EIG00016: -3.5990728 -3.5938200 -3.5937679 -3.5937603 -3.5937403 :EIG00021: -3.5925414 -3.5925002 -3.5924876 -3.5924442 -3.5857232 :EIG00026: -3.5857072 -3.5856810 -3.5856563 -3.5808202 -3.5807637 :EIG00031: -3.5807223 -3.5807181 -3.0493476 -3.0491771 -3.0487043 :EIG00036: -3.0483857 -3.0425236 -3.0424921 -3.0424864 -3.0423545 :EIG00041: -3.0179044 -3.0178219 -3.0174463 -3.0174105 -1.8132028 :EIG00046: -1.8114168 -1.8098850 -1.8085134 -0.7911050 -0.7878089 :EIG00051: -0.7626382 -0.7427581 -0.7209913 -0.7199459 -0.7160315 :EIG00056: -0.7084757 -0.6942400 -0.6932438 -0.6844354 -0.6676645 :EIG00061: -0.5076901 -0.4987216 -0.4972058 -0.4915325 -0.4903611 :EIG00066: -0.4892008 -0.4886241 -0.4851728 -0.4804099 -0.4588762 :EIG00071: -0.4571587 -0.4548063 0.0379542 0.0506355 0.0618443 :EIG00076: 0.0753867 0.0876894 0.0969355 0.1466124 0.1976452 :EIG00081: 0.2036543 0.2232529 0.2481902 0.2518828 0.2597705 :EIG00086: 0.2695419 0.2776990 0.2825566 0.2861532 0.2880677 :EIG00091: 0.3167004 0.3259574 0.3549676 0.3683921 0.3976617 :EIG00096: 0.4042255 0.4120883 0.4144262 0.4251875 0.4283369 :EIG00101: 0.4389241 0.4508522 0.4580979 0.4653864 0.4710182 :EIG00106: 0.4739851 0.4780436 0.4876777 0.4938109 0.5086814 :EIG00111: 0.5144173 0.5158891 0.5772959 0.5812580 0.6058931 :EIG00116: 0.6220599 0.6265021 0.6619891 0.6652029 0.6676595 :EIG00121: 0.7363809 0.7368588 0.7460501 0.7739121 0.8509569 :EIG00126: 0.9405195 1.0072013 1.0218680 1.0302960 1.0346288 :EIG00131: 1.0359478 1.0439748 1.0465558 1.0638580 1.0812987 :EIG00136: 1.1120812 1.1522700 1.1752547 1.1865511 1.1927504 :EIG00141: 1.1989011 1.2205403 1.2355209 1.2446816 1.2691643 :EIG00146: 1.2757026 1.2807994 1.2876682 1.3040740 1.3166545 :EIG00151: 1.3418246 1.3633474 1.3693020 1.4286483 1.4446939 :EIG00156: 1.4854450 1.4940427 1.5056466 1.5146838 1.5562265 :EIG00161: 1.5810789 1.5984530 1.6139878 1.6311314 1.6665684 :EIG00166: 1.6785028 1.6827722 1.6906153 1.7152517 1.7243205 :EIG00171: 1.7640007 1.7964985 1.8169410 1.8327992 1.8512694 :EIG00176: 1.9048086 1.9100152 1.9271533 1.9402725 1.9648731 :EIG00181: 1.9850676 1.9878627 2.0204951 2.0394267 2.0469354 :EIG00186: 2.0601597 2.0694379 2.0903266 2.1028353 2.1411105 :EIG00191: 2.1470947 2.1532610 2.1784241 2.2046130 2.2068722 :EIG00196: 2.2457522 2.2654316 2.2738487 2.2842161 2.2970987 :EIG00201: 2.3127071 2.3153420 2.3298166 2.3380805 2.3522096 :EIG00206: 2.3626968 2.3826152 2.3870619 2.3940123 2.4005164 :EIG00211: 2.4115349 2.4246719 2.4410085 2.4576825 2.4934980 :EIG00216: 2.4993407 2.5003735 2.5272565 2.5418245 2.5561831 :EIG00221: 2.5832534 2.6022464 2.6130520 2.6486471 2.6676611 :EIG00226: 2.6717432 2.6857797 2.6954777 2.7107477 2.7207562 :EIG00231: 2.7300635 2.7462515 2.7613004 2.7664830 2.7806641 :EIG00236: 2.7959532 2.8070041 2.8136652 2.8273752 2.8390859 :EIG00241: 2.8440444 2.8678347 2.8774059 2.8870246 2.9005267 :EIG00246: 2.9061185 2.9224654 2.9327281 2.9486794 2.9511310 :EIG00251: 2.9654564 2.9723387 2.9775539 2.9931764 3.0061578 :EIG00256: 3.0080392 3.0136524 3.0334614 3.0479885 3.0653221 :EIG00261: 3.0794802 3.0956348 3.1075834 3.1146988 3.1275601 :EIG00266: 3.1444728 3.1543111 3.1756963 3.1829454 3.1948591 :EIG00271: 3.2062877 3.2268560 3.2348943 3.2378672 3.2599092 :EIG00276: 3.2755870 3.2878204 3.3061987 3.3292018 3.3464116 :EIG00281: 3.3612248 3.3694453 3.3831610 3.3945597 3.4183825 :EIG00286: 3.4335238 3.4421655 3.4521771 3.4684189 3.4773799 :EIG00291: 3.4822451 3.5005083 3.5120102 3.5187804 3.5310206 :EIG00296: 3.5419812 3.5455637 3.5602720 3.5684700 3.5934107 :EIG00301: 3.5982742 3.6012463 3.6147123 3.6306502 3.6408912 :EIG00306: 3.6498289 3.6611440 3.6869145 3.6983889 3.7029516 :EIG00311: 3.7195242 3.7253689 3.7365387 3.7400293 3.7577031 :EIG00316: 3.7611762 3.7791746 3.7939088 3.7999468 3.8057679 :EIG00321: 3.8186760 3.8383199 3.8423961 3.8543857 3.8704102 :EIG00326: 3.8784835 3.8902504 3.9020417 3.9192196 3.9308017 :EIG00331: 3.9347039 3.9527018 3.9574524 3.9602086 3.9734141 :EIG00336: 3.9791643 3.9952395 4.0013567 4.0113573 4.0208386 :EIG00341: 4.0251855 4.0380273 4.0520814 4.0622822 4.0704430 :EIG00346: 4.0796691 4.0871311 4.0931690 4.0986696 4.1111405 :EIG00351: 4.1199087 4.1350802 4.1484711 4.1574540 4.1799997 :EIG00356: 4.1879291 4.2070304 4.2224042 4.2396496 4.2452807 :EIG00361: 4.2806236 4.2907501 4.3030033 4.3136392 4.3201970 :EIG00366: 4.3263413 4.3439717 4.3681500 4.3856790 4.3910487 :EIG00371: 4.4053349 4.4258148 4.4405339 4.4513514 4.4578910 :EIG00376: 4.4731900 4.4826484 4.4856796 4.5013689 4.5063478 :EIG00381: 4.5173461 4.5410491 4.5565353 4.5609003 4.5756801 :EIG00386: 4.5866068 4.6161644 4.6208556 4.6322127 4.6377057 :EIG00391: 4.6470503 4.6548806 4.6659952 4.6755853 4.6851549 :EIG00396: 4.7078298 4.7165542 4.7354075 4.7451551 4.7502910 :EIG00401: 4.7666453 4.7762506 4.7867313 4.7968176 4.8127564 :EIG00406: 4.8170048 4.8217654 4.8325829 4.8429403 4.8572947 :EIG00411: 4.8698270 4.8725378 4.8805507 4.8935464 4.9055254 :EIG00416: 4.9106818 4.9167534 4.9285267 4.9350746 4.9444325 :EIG00421: 4.9601667 4.9645955 4.9745898 4.9801642 4.9911503 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- SrIrO3.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.07143 0.10000 0.07143 1 MATRIX SIZE= 850 WEIGHT= 8.00 EIGENVALUES ARE: -6.2128288 -6.2128288 -6.2126968 -6.2126968 -6.2126087 -6.2126087 -6.2124942 -6.2124942 -3.7325291 -3.7325291 -3.7324898 -3.7324898 -3.7324663 -3.7324663 -3.7324524 -3.7324524 -3.7264701 -3.7264701 -3.7264360 -3.7264360 -3.7264124 -3.7264124 -3.7264000 -3.7264000 -3.7168056 -3.7168055 -3.7167929 -3.7167928 -3.7167230 -3.7167230 -3.7167071 -3.7167071 -3.6310719 -3.6310717 -3.6296174 -3.6296172 -3.6289231 -3.6289230 -3.6276584 -3.6276584 -3.5049710 -3.5049710 -3.5049207 -3.5049207 -3.5048986 -3.5048986 -3.5048639 -3.5048639 -3.4989631 -3.4989631 -3.4989417 -3.4989417 -3.4989000 -3.4989000 -3.4988857 -3.4988857 -3.4937898 -3.4937898 -3.4937674 -3.4937674 -3.4937595 -3.4937595 -3.4937089 -3.4937089 -3.4858977 -3.4858977 -3.4858784 -3.4858784 -3.4858108 -3.4858108 -3.4857953 -3.4857953 -2.7677284 -2.7677283 -2.7673459 -2.7673458 -2.7670634 -2.7670633 -2.7667220 -2.7667220 -2.7480847 -2.7480847 -2.7477453 -2.7477453 -2.7475824 -2.7475823 -2.7473443 -2.7473443 -1.8132020 -1.8132020 -1.8114063 -1.8114063 -1.8098845 -1.8098845 -1.8085133 -1.8085133 -0.7912097 -0.7912097 -0.7882578 -0.7882578 -0.7630951 -0.7630951 -0.7431219 -0.7431219 -0.7216717 -0.7216717 -0.7196908 -0.7196908 -0.7162212 -0.7162212 -0.7086340 -0.7086340 -0.6974746 -0.6974746 -0.6919273 -0.6919273 -0.6820137 -0.6820137 -0.6658453 -0.6658453 -0.5475279 -0.5475279 -0.5387777 -0.5387777 -0.5298703 -0.5298703 -0.5260339 -0.5260339 -0.4784028 -0.4784028 -0.4702008 -0.4702008 -0.4667564 -0.4667564 -0.4620837 -0.4620837 -0.4596566 -0.4596566 -0.4437543 -0.4437543 -0.4408541 -0.4408541 -0.4367748 -0.4367748 0.0371522 0.0371522 0.0478535 0.0478535 0.0608140 0.0608140 0.0723379 0.0723379 0.0855416 0.0855416 0.0943137 0.0943137 0.1473919 0.1473919 0.1971738 0.1971738 0.2039169 0.2039169 0.2227221 0.2227221 0.2386569 0.2386570 0.2493633 0.2493633 0.2576959 0.2576959 0.2714144 0.2714144 0.2749052 0.2749052 0.2830637 0.2830638 0.2879865 0.2879865 0.2944691 0.2944692 0.3205105 0.3205106 0.3283611 0.3283612 0.3550330 0.3550330 0.3675402 0.3675402 0.3882311 0.3882311 0.3985242 0.3985243 0.4095018 0.4095018 0.4122916 0.4122916 0.4190101 0.4190101 0.4330930 0.4330930 0.4389485 0.4389485 0.4506409 0.4506409 0.4575291 0.4575291 0.4650834 0.4650834 0.4706602 0.4706602 0.4733048 0.4733048 0.4764758 0.4764758 0.4875960 0.4875960 0.4929643 0.4929643 0.5068433 0.5068433 0.5135637 0.5135637 0.5218855 0.5218855 0.5705101 0.5705101 0.5821835 0.5821835 0.6050692 0.6050693 0.6162733 0.6162733 0.6318927 0.6318927 0.6529194 0.6529194 0.6668767 0.6668767 0.6844854 0.6844854 0.7346990 0.7346990 0.7396988 0.7396988 0.7533501 0.7533501 0.7803724 0.7803724 0.8546545 0.8546546 0.9406748 0.9406748 1.0074161 1.0074161 1.0226639 1.0226639 1.0300730 1.0300730 1.0346068 1.0346068 1.0420658 1.0420658 1.0441708 1.0441708 1.0495095 1.0495095 1.0643669 1.0643669 1.0814857 1.0814858 1.1121426 1.1121427 1.1524234 1.1524234 1.1751382 1.1751382 1.1867270 1.1867270 1.1933760 1.1933760 1.1989184 1.1989184 1.2205406 1.2205406 1.2357892 1.2357892 1.2441911 1.2441911 1.2690599 1.2690599 1.2756742 1.2756742 1.2812011 1.2812011 1.2878262 1.2878262 1.3041135 1.3041135 1.3167408 1.3167408 1.3417958 1.3417958 1.3631038 1.3631038 1.3692650 1.3692650 1.4280235 1.4280235 1.4443296 1.4443296 1.4844733 1.4844733 1.4925204 1.4925204 ******************************************************** ------- SrIrO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :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 = 236.000 :FER : F E R M I - ENERGY = 0.62817 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.247759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1667 5.9720 5.059114.0413 1.0340 1.0339 1.0315 1.1252 0.7987 1.3194 0.7053 1.2884 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0191 -6.1255 5.8304 -3.0361 0.0998 -0.6853 13.9985 -3.5927 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1477 0.1941 0.1416 0.2405 4.9593 0.4806 0.0428 0.2872 QXX QXY QYY QZZ UP TO R :VZZ001: 0.83884 1.50946 -4.61764 3.77880 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307302 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2215 0.1551 0.0138 1.6658 1.6185 1.6493 0.0286 0.0369 0.0288 0.0333 0.0332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8817 -1.8055 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0324 0.3660 0.2140 0.3672 0.1490 0.3481 0.0126 0.3419 QXX QXY QYY QZZ UP TO R :VZZ002: 3.32285 5.90452 -3.94734 0.62448 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.684811 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9303 0.0384 0.0099 1.4039 1.3865 1.2056 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6543 -0.7109 0.0349 -0.8802 0.0062 -1.5962 0.0017 -2.2572 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: 0.0482 0.2852 3.8954 0.3115 0.0323 0.4690 0.0082 0.4365 QXX QXY QYY QZZ UP TO R :VZZ003: -6.62070 0.72520 -4.88574 11.50644 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.665392 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9168 0.0356 0.0090 1.2953 1.3887 1.2933 0.0104 0.0086 0.0079 0.0172 0.0076 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: 1.6556 -0.7089 0.0301 -0.8982 0.0054 -1.6503 0.0015 -2.3066 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: 0.0451 0.2979 3.8866 0.3093 0.0302 0.4783 0.0075 0.4377 QXX QXY QYY QZZ UP TO R :VZZ004: 2.82953 0.73557 -5.70586 2.87633 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.482980434 :XSUM : SUM OF EIGENVALUES = -335.043419349 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 43.0278593603 Phidc= 93.54654012 Eimp-TrlogGimp= -42.529773288 Tr(Sigma*G)/2-Phidc= -50.5186807597 = 17.4778203122 sum_i Sigma_oo(i)*n(i)/2= 43.7098617227 *n/2= 43.8335018512 :EORB -14.8522195033 ------- SrIrO3.scfc -------- 1.ATOM Ir 14 CORE STATES :1S 001: 1S -5586.566366721 Ry :2S 001: 2S -975.757495242 Ry :2PP001: 2P* -934.538042880 Ry :2P 001: 2P -814.893325149 Ry :3S 001: 3S -227.476683983 Ry :3PP001: 3P* -209.039022242 Ry :3P 001: 3P -182.839579873 Ry :3DD001: 3D* -152.111344633 Ry :3D 001: 3D -146.450624318 Ry :4S 001: 4S -47.772300495 Ry :4PP001: 4P* -39.996111923 Ry :4P 001: 4P -33.799661715 Ry :4DD001: 4D* -21.068124981 Ry :4D 001: 4D -19.917975270 Ry 2.ATOM Sr 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.981 73.819 17.998 0.000 :1S 002: 1S -1169.698421845 Ry :2S 002: 2S -157.309289083 Ry :2PP002: 2P* -143.047498421 Ry :2P 002: 2P -138.019495900 Ry :3S 002: 3S -23.308887031 Ry :3PP002: 3P* -18.130110828 Ry :3P 002: 3P -17.359373444 Ry :3DD002: 3D* -8.272530285 Ry :3D 002: 3D -8.138046342 Ry 3.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 325.811 151.638 -288.372 0.000 :1S 003: 1S -36.536957397 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 303.573 121.748 -266.737 -78.646 :1S 004: 1S -36.544170093 Ry ------- SrIrO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7696.929053 0.000000 5496469.275502 5504166.204555 :RTO002: 2 164.086392 0.000000 72195.796092 72359.882485 :RTO003: 3 15.091436 0.000000 304.057459 319.148895 :RTO004: 4 15.085560 0.000000 304.063050 319.148610 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.7173038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2477456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.3069401 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6848109 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6653915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 556.00000 555.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 29.7249224 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2425345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073962 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869225 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6659581 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003665 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0017546 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004797 :DIS : CHARGE DISTANCE ( 0.0046534 for atom 1 spin 1) 0.0015468 :BIG check (qbig,qrms,qtot) 0.155D-02 0.159D-02 0.155D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 57.53191 DISTAN 0.560D-02 % :CHARG: CLM CHARGE TOTAL 1.98442 DISTAN 0.261D-01 % :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.272D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.163D-01 0.200D+00 0.924D+00 0.163D-01 :DIRM : MEMORY 8/8 RESCALE 2.721 RED 0.782 PRED 0.132 NEXT 0.108 :INFO : DMIXM and Projections 0.163D-01 0.108D+00 :DIRP : |BROYD|= 0.575D-03 |PRATT|= 0.290D-03 ANGLE= 52.2 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.739D-03 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.016 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 29.7249169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2426798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073839 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869052 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6659009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -170125.54217084 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 14.228 10.430 9.678 0.000 partial forces :FOR003: 3.ATOM 37.938 7.748 37.138 0.000 partial forces :FOR004: 4.ATOM 62.682 -35.981 46.295 22.163 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.678 0.000 10.430 partial forces :FCA003: 3.ATOM 37.138 0.000 7.748 partial forces :FCA004: 4.ATOM -35.981 46.295 22.163 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 9.678000000 0.000000000 10.430000000 partial forces :FGL003: 3.ATOM 37.138000000 0.000000000 7.748000000 partial forces :FGL004: 4.ATOM -35.981000000 46.295000000 22.163000000 partial forces ------- SrIrO3.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 4 INDEPENDEND AND 20 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrIrO3 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.56791 14.89860 10.51255 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1655.17040 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 120 90 Factor: 2.00 ATOMNUMBER= 1 Ir VCOUL-ZERO = -0.19169E-01 :EFG001: EFG = -6.59417 *10**21 V / m**2 V20 TOT/SRF= 3.13196 -0.00995 V22 TOT/SRF= 2.96278 0.00954 V22M TOT/SRF= 1.74178 0.06656 V21 TOT/SRF= -0.98815 0.03036 V21M TOT/SRF= -4.02179 -0.08536 1.15454 1.74178 -0.98815 0.81516 0.00000 0.00000 1.74178 -4.77102 -4.02179 0.00000 -6.59417 0.00000 -0.98815 -4.02179 3.61648 0.00000 0.00000 5.77901 MAIN DIRECTIONS OF THE EFG 1.0000 -0.1767 -0.3809 0.0284 1.0000 -0.4441 0.3936 0.3768 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 22.8 :ETA001: ASYMM. ETA = 0.75276 ATOMNUMBER= 2 Sr VCOUL-ZERO = 0.23944E+00 :EFG002: EFG = -7.28182 *10**21 V / m**2 V20 TOT/SRF= 0.55291 0.00430 V22 TOT/SRF= 3.64057 0.01956 V22M TOT/SRF= 5.93497 0.03780 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 3.32135 5.93497 0.00000 6.64337 0.00000 0.00000 5.93497 -3.95980 0.00000 0.00000 -7.28182 0.00000 0.00000 0.00000 0.63845 0.00000 0.00000 0.63845 MAIN DIRECTIONS OF THE EFG 1.0000 -0.5597 0.0000 0.5597 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 29.2 :ETA002: ASYMM. ETA = 0.82465 ATOMNUMBER= 3 O VCOUL-ZERO = 0.65585E+00 :EFG003: EFG = 12.81293 *10**21 V / m**2 V20 TOT/SRF= 11.09632 1.01087 V22 TOT/SRF= -1.12717 -0.17299 V22M TOT/SRF= 0.79112 0.02566 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -7.53363 0.79112 0.00000 -7.78356 0.00000 0.00000 0.79112 -5.27929 0.00000 0.00000 -5.02937 0.00000 0.00000 0.00000 12.81293 0.00000 0.00000 12.81293 MAIN DIRECTIONS OF THE EFG 1.0000 0.3159 0.0000 -0.3159 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 17.5 :ETA003: ASYMM. ETA = 0.21495 ATOMNUMBER= 4 O VCOUL-ZERO = 0.66493E+00 :EFG004: EFG = 12.60331 *10**21 V / m**2 V20 TOT/SRF= 2.72791 0.21827 V22 TOT/SRF= 4.75986 0.44461 V22M TOT/SRF= 0.57819 -0.12142 V21 TOT/SRF= 9.35111 0.82078 V21M TOT/SRF= 1.21376 0.09195 3.18490 0.57819 9.35111 12.60331 0.00000 0.00000 0.57819 -6.33482 1.21376 0.00000 -6.76645 0.00000 9.35111 1.21376 3.14992 0.00000 0.00000 -5.83686 MAIN DIRECTIONS OF THE EFG 0.9987 0.4998 -0.9666 0.0946 1.0000 1.0000 1.0000 -0.5937 0.8707 :ANG004: ANGLE WITH OLD X-AXIS = 47.5 :ETA004: ASYMM. ETA = 0.07376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 64.227 -63.665 -8.474 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 355.796 -144.016 325.346 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 364.581 -157.727 312.856 100.812 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1217086E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1217086E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3386951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3386951E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522382E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1522382E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435396E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1435396E-02 :DEN : DENSITY INTEGRALS = -66556.13089588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11427 -1.11427 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.78733 -0.78733 :VZERO:v0,v0c,v0x -2.03477 -1.11427 -0.92050 v5,v5c,v5x -2.03477 -1.11427 -0.92050 :VZERY:v0,v0c,v0x -1.74989 -0.78733 -0.96256 v5,v5c,v5x -1.74989 -0.78733 -0.96256 :VZERX:v0,v0c,v0x -1.89867 -0.99645 -0.90222 v5,v5c,v5x -1.89867 -0.99645 -0.90222 ------- SrIrO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ir :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -6.2480 E(BOTTOM)= -6.431 E(TOP)= -6.065 LOCAL ORBITAL :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.1045 E(BOTTOM)= -3.588 E(TOP)= -2.621 LOCAL ORBITAL :E3_0001: E( 3)= 0.3000 APW+lo :E3_0001: E( 3)= -3.5965 E(BOTTOM)= -3.610 E(TOP)= -3.583 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.485 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.3000 APW+lo :E0_0002: E( 0)= -1.8620 E(BOTTOM)= -2.464 E(TOP)= -1.260 LOCAL ORBITAL :E1_0002: E( 1)= -0.4390 E(BOTTOM)= -1.306 E(TOP)= 0.428 APW+lo :E1_0002: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.6680 E(BOTTOM)= -1.614 E(TOP)= 0.278 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6680 E(BOTTOM)= -1.612 E(TOP)= 0.276 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.07143 0.10000 0.07143 1 :RKM : MATRIX SIZE 1944LOs: 200 RKM= 7.00 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -6.2127162 -6.2125842 -6.2124961 -6.2123816 -3.6039578 :EIG00006: -3.6039142 -3.6039109 -3.6039017 -3.6026155 -3.6025839 :EIG00011: -3.6025563 -3.6025248 -3.5990452 -3.5990393 -3.5989780 :EIG00016: -3.5989654 -3.5937099 -3.5936578 -3.5936502 -3.5936300 :EIG00021: -3.5924369 -3.5923956 -3.5923830 -3.5923398 -3.5856221 :EIG00026: -3.5856061 -3.5855798 -3.5855552 -3.5807151 -3.5806586 :EIG00031: -3.5806172 -3.5806129 -3.0492340 -3.0490627 -3.0485904 :EIG00036: -3.0482708 -3.0424084 -3.0423761 -3.0423711 -3.0422383 :EIG00041: -3.0178169 -3.0177344 -3.0173591 -3.0173234 -1.8132273 :EIG00046: -1.8114414 -1.8099096 -1.8085380 -0.7911194 -0.7878296 :EIG00051: -0.7626471 -0.7427758 -0.7210128 -0.7199670 -0.7160433 :EIG00056: -0.7084946 -0.6942524 -0.6932685 -0.6844611 -0.6676800 :EIG00061: -0.5077124 -0.4987428 -0.4972286 -0.4915548 -0.4903830 :EIG00066: -0.4892230 -0.4886465 -0.4851947 -0.4804323 -0.4588988 :EIG00071: -0.4571824 -0.4548299 0.0379690 0.0506640 0.0618610 :EIG00076: 0.0754150 0.0877155 0.0969644 0.1466267 0.1976569 :EIG00081: 0.2036712 0.2232646 0.2481925 0.2518882 0.2597707 :EIG00086: 0.2695439 0.2777071 0.2825631 0.2861457 0.2880888 :EIG00091: 0.3166920 0.3259598 0.3549446 0.3683757 0.3976754 :EIG00096: 0.4042362 0.4120897 0.4144522 0.4251952 0.4283636 :EIG00101: 0.4389117 0.4508409 0.4580829 0.4653713 0.4710068 :EIG00106: 0.4739641 0.4780512 0.4876878 0.4938136 0.5086707 :EIG00111: 0.5144080 0.5158970 0.5773450 0.5813096 0.6059476 :EIG00116: 0.6220872 0.6265376 0.6620282 0.6652499 0.6677093 :EIG00121: 0.7364340 0.7369115 0.7460973 0.7739588 0.8509999 :EIG00126: 0.9405221 1.0071957 1.0218985 1.0303029 1.0346457 :EIG00131: 1.0359767 1.0439632 1.0465577 1.0638502 1.0812815 :EIG00136: 1.1120652 1.1522540 1.1752505 1.1865336 1.1927400 :EIG00141: 1.1988852 1.2205310 1.2355080 1.2446662 1.2691471 :EIG00146: 1.2756900 1.2807828 1.2876511 1.3040561 1.3166403 :EIG00151: 1.3418140 1.3633428 1.3693001 1.4286398 1.4446921 :EIG00156: 1.4854512 1.4940426 1.5056498 1.5146907 1.5562306 :EIG00161: 1.5810696 1.5984393 1.6139792 1.6311214 1.6665550 :EIG00166: 1.6784955 1.6827672 1.6906041 1.7152572 1.7243231 :EIG00171: 1.7640149 1.7965004 1.8169362 1.8328036 1.8512731 :EIG00176: 1.9048103 1.9100074 1.9271514 1.9402737 1.9648718 :EIG00181: 1.9850707 1.9878659 2.0205040 2.0394198 2.0469351 :EIG00186: 2.0601632 2.0694330 2.0903220 2.1028366 2.1411062 :EIG00191: 2.1470974 2.1532571 2.1784229 2.2046125 2.2068716 :EIG00196: 2.2457556 2.2654375 2.2738466 2.2842164 2.2971022 :EIG00201: 2.3127105 2.3153384 2.3298155 2.3380772 2.3522082 :EIG00206: 2.3626909 2.3826129 2.3870662 2.3940141 2.4005077 :EIG00211: 2.4115323 2.4246702 2.4410058 2.4576744 2.4934938 :EIG00216: 2.4993296 2.5003718 2.5272442 2.5418121 2.5561803 :EIG00221: 2.5832468 2.6022396 2.6130437 2.6486446 2.6676579 :EIG00226: 2.6717437 2.6857788 2.6954773 2.7107463 2.7207528 :EIG00231: 2.7300591 2.7462503 2.7613081 2.7664819 2.7806590 :EIG00236: 2.7959597 2.8070025 2.8136678 2.8273799 2.8390919 :EIG00241: 2.8440598 2.8678368 2.8774181 2.8870241 2.9005306 :EIG00246: 2.9061243 2.9224713 2.9327308 2.9486874 2.9511323 :EIG00251: 2.9654479 2.9723489 2.9775560 2.9931799 3.0061669 :EIG00256: 3.0080448 3.0136543 3.0334652 3.0479910 3.0653298 :EIG00261: 3.0794844 3.0956389 3.1075859 3.1147039 3.1275623 :EIG00266: 3.1444801 3.1543188 3.1756993 3.1829472 3.1948695 :EIG00271: 3.2062871 3.2268618 3.2349004 3.2378732 3.2599154 :EIG00276: 3.2755881 3.2878252 3.3061992 3.3292127 3.3464152 :EIG00281: 3.3612293 3.3694438 3.3831691 3.3945636 3.4183891 :EIG00286: 3.4335327 3.4421705 3.4521820 3.4684287 3.4773913 :EIG00291: 3.4822488 3.5005158 3.5120164 3.5187785 3.5310231 :EIG00296: 3.5419854 3.5455683 3.5602809 3.5684733 3.5934129 :EIG00301: 3.5982762 3.6012456 3.6147110 3.6306544 3.6408904 :EIG00306: 3.6498284 3.6611409 3.6869162 3.6983890 3.7029537 :EIG00311: 3.7195240 3.7253686 3.7365388 3.7400218 3.7577018 :EIG00316: 3.7611699 3.7791786 3.7939048 3.7999402 3.8057653 :EIG00321: 3.8186718 3.8383164 3.8423926 3.8543836 3.8704115 :EIG00326: 3.8784869 3.8902535 3.9020456 3.9192197 3.9308094 :EIG00331: 3.9347022 3.9527009 3.9574440 3.9602100 3.9734125 :EIG00336: 3.9791613 3.9952402 4.0013567 4.0113572 4.0208342 :EIG00341: 4.0251851 4.0380208 4.0520834 4.0622824 4.0704463 :EIG00346: 4.0796670 4.0871343 4.0931651 4.0986665 4.1111390 :EIG00351: 4.1199118 4.1350860 4.1484688 4.1574547 4.1799952 :EIG00356: 4.1879257 4.2070327 4.2224063 4.2396513 4.2452837 :EIG00361: 4.2806256 4.2907511 4.3030045 4.3136390 4.3201978 :EIG00366: 4.3263442 4.3439750 4.3681529 4.3856817 4.3910540 :EIG00371: 4.4053375 4.4258169 4.4405343 4.4513491 4.4578965 :EIG00376: 4.4731876 4.4826474 4.4856844 4.5013746 4.5063495 :EIG00381: 4.5173481 4.5410501 4.5565342 4.5609034 4.5756750 :EIG00386: 4.5866068 4.6161678 4.6208609 4.6322169 4.6377112 :EIG00391: 4.6470584 4.6548847 4.6659980 4.6755915 4.6851589 :EIG00396: 4.7078290 4.7165588 4.7354144 4.7451555 4.7502893 :EIG00401: 4.7666499 4.7762530 4.7867310 4.7968157 4.8127618 :EIG00406: 4.8170059 4.8217687 4.8325853 4.8429423 4.8572916 :EIG00411: 4.8698291 4.8725368 4.8805508 4.8935502 4.9055274 :EIG00416: 4.9106844 4.9167550 4.9285271 4.9350752 4.9444360 :EIG00421: 4.9601657 4.9645991 4.9745923 4.9801684 4.9911528 ******************************************************** :KPT : NUMBER OF K-POINTS: 48 ------- SrIrO3.scfso -------- 0.0 0.0 angle (M,z), angle (M,x) deg SPIN-ORBIT EIGENVALUES: K= 0.07143 0.10000 0.07143 1 MATRIX SIZE= 850 WEIGHT= 8.00 EIGENVALUES ARE: -6.2127162 -6.2127162 -6.2125842 -6.2125842 -6.2124961 -6.2124961 -6.2123817 -6.2123817 -3.7324120 -3.7324120 -3.7323728 -3.7323728 -3.7323493 -3.7323493 -3.7323354 -3.7323354 -3.7263628 -3.7263628 -3.7263287 -3.7263287 -3.7263051 -3.7263051 -3.7262928 -3.7262928 -3.7167005 -3.7167005 -3.7166878 -3.7166878 -3.7166180 -3.7166180 -3.7166020 -3.7166020 -3.6309627 -3.6309625 -3.6295083 -3.6295081 -3.6288139 -3.6288138 -3.6275492 -3.6275492 -3.5048546 -3.5048545 -3.5048044 -3.5048044 -3.5047823 -3.5047823 -3.5047475 -3.5047475 -3.4988536 -3.4988536 -3.4988321 -3.4988321 -3.4987904 -3.4987904 -3.4987762 -3.4987762 -3.4936859 -3.4936859 -3.4936634 -3.4936634 -3.4936555 -3.4936555 -3.4936049 -3.4936049 -3.4857945 -3.4857945 -3.4857753 -3.4857753 -3.4857076 -3.4857076 -3.4856922 -3.4856922 -2.7676156 -2.7676155 -2.7672334 -2.7672333 -2.7669507 -2.7669506 -2.7666096 -2.7666095 -2.7479902 -2.7479902 -2.7476506 -2.7476506 -2.7474877 -2.7474877 -2.7472493 -2.7472493 -1.8132266 -1.8132266 -1.8114309 -1.8114309 -1.8099091 -1.8099091 -1.8085380 -1.8085380 -0.7912242 -0.7912242 -0.7882785 -0.7882785 -0.7631041 -0.7631041 -0.7431396 -0.7431396 -0.7216929 -0.7216929 -0.7197119 -0.7197119 -0.7162337 -0.7162337 -0.7086529 -0.7086529 -0.6974940 -0.6974940 -0.6919443 -0.6919443 -0.6820393 -0.6820393 -0.6658610 -0.6658610 -0.5475498 -0.5475498 -0.5388003 -0.5388003 -0.5298926 -0.5298926 -0.5260564 -0.5260564 -0.4784245 -0.4784245 -0.4702223 -0.4702223 -0.4667788 -0.4667788 -0.4621057 -0.4621057 -0.4596791 -0.4596791 -0.4437777 -0.4437776 -0.4408767 -0.4408766 -0.4367982 -0.4367982 0.0371680 0.0371680 0.0478823 0.0478823 0.0608328 0.0608328 0.0723654 0.0723654 0.0855684 0.0855684 0.0943433 0.0943433 0.1474060 0.1474060 0.1971863 0.1971863 0.2039334 0.2039335 0.2227340 0.2227340 0.2386553 0.2386553 0.2493728 0.2493728 0.2576992 0.2576993 0.2714188 0.2714189 0.2749130 0.2749131 0.2830717 0.2830717 0.2880026 0.2880026 0.2944631 0.2944632 0.3205044 0.3205045 0.3283607 0.3283608 0.3550118 0.3550118 0.3675264 0.3675264 0.3882617 0.3882617 0.3985551 0.3985551 0.4095103 0.4095104 0.4123059 0.4123059 0.4190154 0.4190154 0.4330945 0.4330945 0.4389386 0.4389386 0.4506275 0.4506276 0.4575119 0.4575120 0.4650696 0.4650696 0.4706488 0.4706488 0.4732913 0.4732913 0.4764701 0.4764701 0.4875995 0.4875995 0.4929615 0.4929615 0.5068316 0.5068316 0.5135503 0.5135503 0.5219039 0.5219039 0.5705558 0.5705558 0.5822283 0.5822283 0.6051159 0.6051159 0.6163120 0.6163120 0.6319273 0.6319273 0.6529611 0.6529611 0.6669227 0.6669227 0.6845351 0.6845351 0.7347522 0.7347522 0.7397508 0.7397508 0.7533997 0.7533997 0.7804190 0.7804190 0.8546973 0.8546973 0.9406776 0.9406776 1.0074097 1.0074097 1.0226869 1.0226869 1.0300782 1.0300782 1.0346359 1.0346359 1.0420747 1.0420747 1.0441637 1.0441637 1.0495244 1.0495244 1.0643600 1.0643600 1.0814687 1.0814687 1.1121267 1.1121267 1.1524075 1.1524075 1.1751335 1.1751335 1.1867100 1.1867100 1.1933657 1.1933657 1.1989025 1.1989025 1.2205315 1.2205315 1.2357763 1.2357763 1.2441758 1.2441758 1.2690430 1.2690430 1.2756615 1.2756615 1.2811846 1.2811846 1.2878092 1.2878092 1.3040957 1.3040957 1.3167266 1.3167266 1.3417852 1.3417852 1.3630989 1.3630989 1.3692635 1.3692635 1.4280157 1.4280157 1.4443271 1.4443271 1.4844794 1.4844794 1.4925212 1.4925212 ******************************************************** ------- SrIrO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 236.000 :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 = 236.000 :FER : F E R M I - ENERGY = 0.62843 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 27.246647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.1667 5.9720 5.058014.0413 1.0340 1.0339 1.0315 1.1249 0.7985 1.3193 0.7052 1.2882 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0191 -6.1254 5.8304 -3.0359 0.0998 -0.6854 13.9985 -3.5926 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1477 0.1950 0.1416 0.2403 4.9583 0.4813 0.0428 0.2869 QXX QXY QYY QZZ UP TO R :VZZ001: 0.84319 1.51839 -4.63726 3.79407 2.000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 7.307352 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 1.9141 5.2216 0.1552 0.0138 1.6658 1.6185 1.6493 0.0286 0.0369 0.0288 0.0333 0.0332 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.8817 -1.8056 5.0076 -0.4972 0.0061 -0.6963 0.0011 -0.7300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0324 0.3648 0.2140 0.3671 0.1491 0.3475 0.0126 0.3415 QXX QXY QYY QZZ UP TO R :VZZ002: 3.32364 5.90456 -3.94778 0.62414 2.190 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 5.685134 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 1.7025 3.9306 0.0384 0.0099 1.4042 1.3866 1.2057 0.0246 0.0034 0.0023 0.0117 0.0137 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: 1.6543 -0.7109 0.0349 -0.8803 0.0062 -1.5963 0.0017 -2.2572 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: 0.0482 0.2848 3.8957 0.3111 0.0323 0.4695 0.0082 0.4369 QXX QXY QYY QZZ UP TO R :VZZ003: -6.62858 0.72490 -4.88099 11.50957 1.770 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.665770 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7007 3.9171 0.0356 0.0090 1.2954 1.3888 1.2934 0.0104 0.0086 0.0079 0.0172 0.0076 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: 1.6556 -0.7090 0.0301 -0.8982 0.0054 -1.6503 0.0015 -2.3066 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: 0.0451 0.2978 3.8870 0.3091 0.0302 0.4789 0.0075 0.4383 QXX QXY QYY QZZ UP TO R :VZZ004: 2.83038 0.73116 -5.70614 2.87576 1.770 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 235.999999 :SUM : SUM OF EIGENVALUES = -334.473334234 :XSUM : SUM OF EIGENVALUES = -335.029751989 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 4 --- Tr(Sigma*G)/2= 43.0379494929 Phidc= 93.5099299207 Eimp-TrlogGimp= -42.5948006276 Tr(Sigma*G)/2-Phidc= -50.4719804279 = 17.4812954959 sum_i Sigma_oo(i)*n(i)/2= 43.7236949174 *n/2= 43.8250594302 :EORB -14.8384898578 ------- SrIrO3.scfc -------- 1.ATOM Ir 14 CORE STATES :1S 001: 1S -5586.566278477 Ry :2S 001: 2S -975.757406252 Ry :2PP001: 2P* -934.537953787 Ry :2P 001: 2P -814.893236088 Ry :3S 001: 3S -227.476594521 Ry :3PP001: 3P* -209.038933035 Ry :3P 001: 3P -182.839490059 Ry :3DD001: 3D* -152.111255493 Ry :3D 001: 3D -146.450535070 Ry :4S 001: 4S -47.772195244 Ry :4PP001: 4P* -39.996006469 Ry :4P 001: 4P -33.799554109 Ry :4DD001: 4D* -21.068016999 Ry :4D 001: 4D -19.917866671 Ry 2.ATOM Sr 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 76.268 74.076 18.153 0.000 :1S 002: 1S -1169.698451334 Ry :2S 002: 2S -157.309318214 Ry :2PP002: 2P* -143.047527617 Ry :2P 002: 2P -138.019525084 Ry :3S 002: 3S -23.308915269 Ry :3PP002: 3P* -18.130139065 Ry :3P 002: 3P -17.359401650 Ry :3DD002: 3D* -8.272558495 Ry :3D 002: 3D -8.138074540 Ry 3.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 325.796 151.704 -288.322 0.000 :1S 003: 1S -36.536966029 Ry 4.ATOM O 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 303.503 121.761 -266.650 -78.654 :1S 004: 1S -36.544239424 Ry ------- SrIrO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 7697.037031 0.000000 5496469.290527 5504166.327558 :RTO002: 2 164.087126 0.000000 72195.796144 72359.883270 :RTO003: 3 15.091477 0.000000 304.057452 319.148929 :RTO004: 4 15.085814 0.000000 304.063075 319.148889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.7172351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 73.2466333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 35.3069901 :NTO003: TOTAL CHARGE IN SPHERE 3 = 7.6851340 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.6657698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 556.00000 555.99842 1.00000 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 29.7249169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 73.2426798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073839 :OTO003: TOTAL CHARGE IN SPHERE 3 = 7.6869052 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.6659009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035708 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003169 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014703 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001906 :DIS : CHARGE DISTANCE ( 0.0035708 for atom 1 spin 1) 0.0011478 :BIG check (qbig,qrms,qtot) 0.119D-02 0.123D-02 0.115D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 57.53188 DISTAN 0.516D-02 % :CHARG: CLM CHARGE TOTAL 1.98442 DISTAN 0.214D-01 % :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.281D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Bounds 0.194D-01 0.200D+00 0.763D+00 0.194D-01 :DIRM : MEMORY 8/8 RESCALE 2.806 RED 0.838 PRED 0.108 NEXT 0.131 :INFO : DMIXM and Projections 0.194D-01 0.131D+00 :DIRP : |BROYD|= 0.642D-03 |PRATT|= 0.329D-03 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.169D-02 |PRATT|= 0.742D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 29.7248732 :CTO001: TOTAL CHARGE IN SPHERE 1 = 73.2428797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 35.3073668 :CTO003: TOTAL CHARGE IN SPHERE 3 = 7.6868580 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.6658386 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 556.00000 556.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -170125.52807164 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 14.215 10.411 9.679 0.000 partial forces :FOR003: 3.ATOM 37.814 7.688 37.024 0.000 partial forces :FOR004: 4.ATOM 62.606 -35.966 46.206 22.158 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 9.679 0.000 10.411 partial forces :FCA003: 3.ATOM 37.024 0.000 7.688 partial forces :FCA004: 4.ATOM -35.966 46.206 22.158 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 9.679000000 0.000000000 10.411000000 partial forces :FGL003: 3.ATOM 37.024000000 0.000000000 7.688000000 partial forces :FGL004: 4.ATOM -35.966000000 46.206000000 22.158000000 partial forces