------- LaNiO3.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99475E-01 :EFG001: EFG = -0.10611 *10**21 V / m**2 V20 TOT/SRF= -0.09189 0.00317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05305 0.00000 0.00000 0.05305 0.00000 0.00000 0.00000 0.05305 0.00000 0.00000 0.05305 0.00000 0.00000 0.00000 -0.10611 0.00000 0.00000 -0.10611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.99133E-01 :EFG002: EFG = -0.11407 *10**21 V / m**2 V20 TOT/SRF= -0.09879 0.00310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05704 0.00000 0.00000 0.05704 0.00000 0.00000 0.00000 0.05704 0.00000 0.00000 0.05704 0.00000 0.00000 0.00000 -0.11407 0.00000 0.00000 -0.11407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32775E+00 :EFG003: EFG = 4.21532 *10**21 V / m**2 V20 TOT/SRF= 3.65057 0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10766 0.00000 0.00000 -2.10766 0.00000 0.00000 0.00000 -2.10766 0.00000 0.00000 -2.10766 0.00000 0.00000 0.00000 4.21532 0.00000 0.00000 4.21532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74612E+00 :EFG004: EFG = 10.83881 *10**21 V / m**2 V20 TOT/SRF= -0.13215 -0.04719 V22 TOT/SRF= -2.85486 -0.17979 V22M TOT/SRF= -4.94197 -0.31134 V21 TOT/SRF= -3.72656 -0.28017 V21M TOT/SRF= 6.45574 0.48531 -2.77856 -4.94197 -3.72656 10.83881 0.00000 0.00000 -4.94197 2.93116 6.45574 0.00000 -5.63100 0.00000 -3.72656 6.45574 -0.15260 0.00000 0.00000 -5.20780 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5878 0.7830 0.0007 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03904 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.080 0.000 0.000 0.080 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.844 -33.424 -19.790 -0.283 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876288E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876288E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872463E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872463E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865651E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628913E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628913E-02 :DEN : DENSITY INTEGRALS = -16094.367691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38420 0.77776 -0.39357 v5,v5c,v5x 0.38383 0.77741 -0.39358 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1560076 -4.1560076 -4.1552466 -4.1552466 -4.1549684 :EIG00006: -4.1542464 -1.6229920 -1.6073541 -0.7127980 -0.6409209 :EIG00011: -0.6409209 -0.6277197 -0.6277197 -0.6273093 -0.4539974 :EIG00016: -0.4334397 -0.4334397 -0.4134965 -0.4052168 -0.4052168 :EIG00021: 0.1165159 0.2243808 0.2243808 0.3153432 0.3153432 :EIG00026: 0.3168311 0.3168311 0.3181815 0.3274803 0.4196755 :EIG00031: 0.4211881 0.4211881 0.4774161 0.4788763 0.4788763 :EIG00036: 0.4927791 0.4927791 0.5536666 0.5602025 0.5602025 :EIG00041: 0.5710339 0.5710339 0.5792171 0.5871606 0.5945017 :EIG00046: 0.5945017 0.8043643 0.8043643 0.9045621 0.9045621 :EIG00051: 0.9562941 0.9562941 0.9584869 0.9667150 0.9739256 :EIG00056: 0.9798835 0.9816607 0.9816607 0.9845842 0.9884614 :EIG00061: 0.9928871 0.9928871 1.0047818 1.0047818 1.0356095 :EIG00066: 1.0481466 1.0481466 1.1066072 1.1113231 1.1113231 :EIG00071: 1.1308436 1.2357135 1.2357135 1.3847126 1.5415396 :EIG00076: 1.7010295 1.7010295 1.7096617 1.7290781 1.7902112 :EIG00081: 1.7902112 1.8166012 1.8733685 1.9233342 1.9233342 :EIG00086: 2.0363473 2.0363473 2.0489304 2.0582733 2.0582733 :EIG00091: 2.0885795 2.2773156 2.2773156 2.3489619 2.3799147 :EIG00096: 2.3889104 2.3928570 2.3928570 2.4699056 2.4699056 :EIG00101: 2.6099897 2.6099897 2.6297348 2.6635526 2.7856968 :EIG00106: 2.7856968 2.8618559 2.8664513 2.8759935 2.8759935 :EIG00111: 2.9219610 2.9219610 2.9672048 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479798 0.514313 2.00000000 :BAN00037: 37 0.488537 0.522161 2.00000000 :BAN00038: 38 0.504560 0.553667 2.00000000 :BAN00039: 39 0.522531 0.560994 2.00000000 :BAN00040: 40 0.532374 0.561145 2.00000000 :BAN00041: 41 0.540105 0.572359 2.00000000 :BAN00042: 42 0.544933 0.578009 2.00000000 :BAN00043: 43 0.554844 0.583364 2.00000000 :BAN00044: 44 0.557951 0.587161 2.00000000 :BAN00045: 45 0.575328 0.669293 1.61722014 :BAN00046: 46 0.594502 0.684231 0.38277986 :BAN00047: 47 0.656157 0.804364 0.00000000 :BAN00048: 48 0.700044 0.804685 0.00000000 :BAN00049: 49 0.904562 0.951646 0.00000000 :BAN00050: 50 0.904562 0.952316 0.00000000 :BAN00051: 51 0.948522 0.956294 0.00000000 Energy to separate low and high energystates: 0.06652 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61109 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.406415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0744 7.1853 0.0145 2.0243 4.0502 0.0000 1.7654 2.9749 2.4451 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1397 0.0513 -0.5871 0.0022 -0.5899 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2460 0.1235 0.3987 7.1341 0.5140 0.0123 0.3908 :VZZ001: EFG INSIDE SPHERE 1 = -0.109339 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.397962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1299 6.0745 7.1767 0.0145 2.0243 4.0503 0.0000 1.7607 2.9720 2.4440 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6691 5.9510 -4.1405 0.0514 -0.5871 0.0022 -0.5899 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2455 0.1236 0.3984 7.1253 0.5259 0.0123 0.3912 :VZZ002: EFG INSIDE SPHERE 2 = -0.002463 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762057 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3740 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9817 -0.4169 0.0149 -0.6100 0.0047 -0.5931 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: 0.0471 0.3376 0.3023 0.3850 0.3591 0.3574 0.1518 0.3763 :VZZ003: EFG INSIDE SPHERE 3 = 4.224699 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.761308 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7229 4.0036 0.0253 0.0068 1.3662 1.3021 1.3352 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6880 -0.6309 0.0368 -0.5558 0.0045 -0.9743 0.0009 -1.7433 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: 0.0349 0.4296 3.9667 0.3728 0.0208 0.4959 0.0059 0.4690 QXX QXY QYY QZZ UP TO R :VZZ004: -2.60754 -4.58708 2.69910 -0.09155 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004084 :SUM : SUM OF EIGENVALUES = -48.028956942 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.596983483 = 46.8270933429 sum_i Sigma_oo(i)*n(i)/2= 175.209763013 *n/2= 177.630709781 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.59715245 = 46.8282571122 sum_i Sigma_oo(i)*n(i)/2= 175.212665024 *n/2= 177.589309301 :EORB -0.736888884497 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.360607937 Ry :2S 001: 2S -71.055094245 Ry :2PP001: 2P* -61.838097292 Ry :2P 001: 2P -60.553063711 Ry :3S 001: 3S -7.070923103 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.361495702 Ry :2S 002: 2S -71.055990512 Ry :2PP002: 2P* -61.838995788 Ry :2P 002: 2P -60.553961963 Ry :3S 002: 3S -7.071666131 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.068 0.000 0.000 -0.068 :1S 003: 1S -2844.579437314 Ry :2S 003: 2S -451.565446924 Ry :2PP003: 2P* -425.779489978 Ry :2P 003: 2P -395.414237454 Ry :3S 003: 3S -95.571083154 Ry :3PP003: 3P* -84.705084686 Ry :3P 003: 3P -78.786611439 Ry :3DD003: 3D* -59.764780491 Ry :3D 003: 3D -58.498628609 Ry :4S 003: 4S -18.275509770 Ry :4PP003: 4P* -14.278526636 Ry :4P 003: 4P -13.020560128 Ry :4DD003: 4D* -6.471662913 Ry :4D 003: 4D -6.253469940 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.477 25.357 15.030 0.215 :1S 004: 1S -36.471551492 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.604458 0.000000 19932.700830 19939.305288 :RTO002: 2 6.607813 0.000000 19932.705298 19939.313111 :RTO003: 3 491.461711 0.000000 537553.499296 538044.961007 :RTO004: 4 15.065954 0.000000 304.065108 319.131062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1076707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3969474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3884957 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7606875 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7613076 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98233 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1234766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4014879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4009081 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603219 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0107354 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002526 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0020040 :DIS : CHARGE DISTANCE ( 0.0107354 for atom 2 spin 1) 0.0027076 :BIG check (qbig,qrms,qtot) 0.358D-02 0.277D-02 0.271D-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 30.40608 DISTAN 0.0011090 :CHARG: CLM CHARGE TOTAL 2.61892 DISTAN 0.0020850 :REDuction and DMIX in Broyd: 1.0929 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1235231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4013744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4005978 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603310 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.232315 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.012 0.000 0.000 0.012 partial forces :FOR004: 4.ATOM 9.367 -8.067 -4.760 -0.068 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.012 partial forces :FCA004: 4.ATOM -8.067 -4.760 -0.068 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.012000000 0.012000000 0.012000000 partial forces :FGL004: 4.ATOM 0.034515378 -9.485484622 9.246969243 partial forces ------- LaNiO3.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99457E-01 :EFG001: EFG = -0.10601 *10**21 V / m**2 V20 TOT/SRF= -0.09181 0.00317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05301 0.00000 0.00000 0.05301 0.00000 0.00000 0.00000 0.05301 0.00000 0.00000 0.05301 0.00000 0.00000 0.00000 -0.10601 0.00000 0.00000 -0.10601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98973E-01 :EFG002: EFG = -0.11110 *10**21 V / m**2 V20 TOT/SRF= -0.09622 0.00313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05555 0.00000 0.00000 0.05555 0.00000 0.00000 0.00000 0.05555 0.00000 0.00000 0.05555 0.00000 0.00000 0.00000 -0.11110 0.00000 0.00000 -0.11110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32777E+00 :EFG003: EFG = 4.21555 *10**21 V / m**2 V20 TOT/SRF= 3.65077 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10777 0.00000 0.00000 -2.10777 0.00000 0.00000 0.00000 -2.10777 0.00000 0.00000 -2.10777 0.00000 0.00000 0.00000 4.21555 0.00000 0.00000 4.21555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74613E+00 :EFG004: EFG = 10.83699 *10**21 V / m**2 V20 TOT/SRF= -0.13218 -0.04719 V22 TOT/SRF= -2.85455 -0.17984 V22M TOT/SRF= -4.94125 -0.31139 V21 TOT/SRF= -3.72582 -0.28020 V21M TOT/SRF= 6.45457 0.48540 -2.77823 -4.94125 -3.72582 10.83699 0.00000 0.00000 -4.94125 2.93086 6.45457 0.00000 -5.63021 0.00000 -3.72582 6.45457 -0.15262 0.00000 0.00000 -5.20678 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5878 0.7830 0.0006 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03907 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.113 0.000 0.000 0.113 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.871 -33.368 -19.935 -0.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876074E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876074E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872208E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872208E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865668E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865668E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1629223E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1629223E-02 :DEN : DENSITY INTEGRALS = -16094.355777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38422 0.77779 -0.39357 v5,v5c,v5x 0.38370 0.77728 -0.39358 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1564615 -4.1564615 -4.1554328 -4.1553726 -4.1553726 :EIG00006: -4.1543718 -1.6229691 -1.6073312 -0.7127699 -0.6408871 :EIG00011: -0.6408871 -0.6276888 -0.6276888 -0.6272752 -0.4539765 :EIG00016: -0.4334177 -0.4334177 -0.4134754 -0.4051945 -0.4051945 :EIG00021: 0.1165103 0.2242626 0.2242626 0.3152499 0.3152499 :EIG00026: 0.3168403 0.3168403 0.3180825 0.3274953 0.4194410 :EIG00031: 0.4209581 0.4209581 0.4774534 0.4786783 0.4786783 :EIG00036: 0.4927932 0.4927932 0.5536994 0.5602152 0.5602152 :EIG00041: 0.5710579 0.5710579 0.5792528 0.5870361 0.5943828 :EIG00046: 0.5943828 0.8042503 0.8042503 0.9045845 0.9045845 :EIG00051: 0.9563205 0.9563205 0.9585128 0.9667412 0.9739499 :EIG00056: 0.9799088 0.9816880 0.9816880 0.9846118 0.9884883 :EIG00061: 0.9929147 0.9929147 1.0048102 1.0048102 1.0356302 :EIG00066: 1.0481655 1.0481655 1.1066132 1.1113328 1.1113328 :EIG00071: 1.1308479 1.2357346 1.2357346 1.3846741 1.5415527 :EIG00076: 1.7009948 1.7009948 1.7096455 1.7290491 1.7902383 :EIG00081: 1.7902383 1.8166267 1.8733728 1.9233406 1.9233406 :EIG00086: 2.0363517 2.0363517 2.0489054 2.0582391 2.0582391 :EIG00091: 2.0885700 2.2773298 2.2773298 2.3489536 2.3799349 :EIG00096: 2.3889131 2.3928513 2.3928513 2.4699209 2.4699209 :EIG00101: 2.6099736 2.6099736 2.6297114 2.6635393 2.7857061 :EIG00106: 2.7857061 2.8618676 2.8664608 2.8760099 2.8760099 :EIG00111: 2.9219793 2.9219793 2.9672227 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479771 0.514283 2.00000000 :BAN00037: 37 0.488519 0.522049 2.00000000 :BAN00038: 38 0.504573 0.553699 2.00000000 :BAN00039: 39 0.522422 0.561025 2.00000000 :BAN00040: 40 0.532355 0.561154 2.00000000 :BAN00041: 41 0.540025 0.572381 2.00000000 :BAN00042: 42 0.544833 0.577969 2.00000000 :BAN00043: 43 0.554766 0.583337 2.00000000 :BAN00044: 44 0.557852 0.587036 2.00000000 :BAN00045: 45 0.575256 0.669186 1.61707004 :BAN00046: 46 0.594383 0.684122 0.38292995 :BAN00047: 47 0.656030 0.804250 0.00000000 :BAN00048: 48 0.699928 0.804571 0.00000000 :BAN00049: 49 0.904585 0.951671 0.00000000 :BAN00050: 50 0.904585 0.952341 0.00000000 :BAN00051: 51 0.948548 0.956320 0.00000000 Energy to separate low and high energystates: 0.06651 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61098 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69049 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.400098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0744 7.1791 0.0145 2.0242 4.0502 0.0000 1.7630 2.9728 2.4432 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1399 0.0513 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2458 0.1234 0.3980 7.1278 0.5251 0.0123 0.3909 :VZZ001: EFG INSIDE SPHERE 1 = -0.058146 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.410879 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1299 6.0745 7.1896 0.0145 2.0243 4.0502 0.0000 1.7646 2.9778 2.4471 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1409 0.0514 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2457 0.1235 0.3985 7.1382 0.5143 0.0123 0.3911 :VZZ002: EFG INSIDE SPHERE 2 = 0.011013 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762079 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3740 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9817 -0.4169 0.0149 -0.6100 0.0047 -0.5931 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: 0.0471 0.3383 0.3023 0.3849 0.3592 0.3576 0.1518 0.3763 :VZZ003: EFG INSIDE SPHERE 3 = 4.222780 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.760241 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0025 0.0253 0.0068 1.3660 1.3017 1.3349 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6880 -0.6309 0.0368 -0.5558 0.0045 -0.9742 0.0009 -1.7433 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: 0.0349 0.4298 3.9657 0.3727 0.0208 0.4953 0.0059 0.4692 QXX QXY QYY QZZ UP TO R :VZZ004: -2.61697 -4.60354 2.70900 -0.09203 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004378 :SUM : SUM OF EIGENVALUES = -48.037404008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.567092691 = 46.8208169142 sum_i Sigma_oo(i)*n(i)/2= 175.162821934 *n/2= 177.70513774 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.587086818 = 46.8239281007 sum_i Sigma_oo(i)*n(i)/2= 175.182708468 *n/2= 177.516756256 :EORB -0.739963431372 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.360804634 Ry :2S 001: 2S -71.055284006 Ry :2PP001: 2P* -61.838289010 Ry :2P 001: 2P -60.553255219 Ry :3S 001: 3S -7.071050378 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362177875 Ry :2S 002: 2S -71.056652978 Ry :2PP002: 2P* -61.839663959 Ry :2P 002: 2P -60.554629520 Ry :3S 002: 3S -7.072142050 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.095 0.000 0.000 -0.095 :1S 003: 1S -2844.579409116 Ry :2S 003: 2S -451.565418672 Ry :2PP003: 2P* -425.779461737 Ry :2P 003: 2P -395.414209209 Ry :3S 003: 3S -95.571054961 Ry :3PP003: 3P* -84.705056484 Ry :3P 003: 3P -78.786583256 Ry :3DD003: 3D* -59.764752278 Ry :3D 003: 3D -58.498600400 Ry :4S 003: 4S -18.275482799 Ry :4PP003: 4P* -14.278499761 Ry :4P 003: 4P -13.020533371 Ry :4DD003: 4D* -6.471636435 Ry :4D 003: 4D -6.253443504 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.472 25.333 15.059 0.240 :1S 004: 1S -36.471458742 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.603773 0.000000 19932.702496 19939.306269 :RTO002: 2 6.608393 0.000000 19932.710203 19939.318596 :RTO003: 3 491.461591 0.000000 537553.499080 538044.960671 :RTO004: 4 15.065513 0.000000 304.065057 319.130570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1077198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3906313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.4014147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7607093 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7602409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98263 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1235231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4013744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4005978 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603310 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0092822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013788 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002634 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010509 :DIS : CHARGE DISTANCE ( 0.0092822 for atom 1 spin 1) 0.0017493 :BIG check (qbig,qrms,qtot) 0.309D-02 0.218D-02 0.175D-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 30.40591 DISTAN 0.0008645 :CHARG: CLM CHARGE TOTAL 2.61891 DISTAN 0.0017293 :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.674D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8049 Expected 1.0000 Next 0.9042 All 0.8283 :INFO : Bounds 0.302D-01 0.200D+00 0.111D+00 0.302D-01 :DIRM : MEMORY 1/8 RESCALE 6.743 RED 0.805 PRED 1.000 NEXT 0.904 :INFO : DMIXM and Projections 0.302D-01 0.904D+00 :DIRP : |BROYD|= 0.349D-03 |PRATT|= 0.486D-03 ANGLE= 3.1 DEGREES :DIRB : |BROYD|= 0.234D-02 |PRATT|= 0.342D-02 ANGLE= 5.6 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1235573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4011548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4005915 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603391 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.238095 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.018 0.000 0.000 0.018 partial forces :FOR004: 4.ATOM 9.400 -8.035 -4.876 -0.146 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.018 partial forces :FCA004: 4.ATOM -8.035 -4.876 -0.146 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.018000000 0.018000000 0.018000000 partial forces :FGL004: 4.ATOM 0.090990587 -9.661009413 9.132018826 partial forces ------- LaNiO3.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99331E-01 :EFG001: EFG = -0.10492 *10**21 V / m**2 V20 TOT/SRF= -0.09086 0.00318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05246 0.00000 0.00000 0.05246 0.00000 0.00000 0.00000 0.05246 0.00000 0.00000 0.05246 0.00000 0.00000 0.00000 -0.10492 0.00000 0.00000 -0.10492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.99001E-01 :EFG002: EFG = -0.10834 *10**21 V / m**2 V20 TOT/SRF= -0.09383 0.00315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05417 0.00000 0.00000 0.05417 0.00000 0.00000 0.00000 0.05417 0.00000 0.00000 0.05417 0.00000 0.00000 0.00000 -0.10834 0.00000 0.00000 -0.10834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32778E+00 :EFG003: EFG = 4.21570 *10**21 V / m**2 V20 TOT/SRF= 3.65090 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10785 0.00000 0.00000 -2.10785 0.00000 0.00000 0.00000 -2.10785 0.00000 0.00000 -2.10785 0.00000 0.00000 0.00000 4.21570 0.00000 0.00000 4.21570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74613E+00 :EFG004: EFG = 10.83622 *10**21 V / m**2 V20 TOT/SRF= -0.13221 -0.04720 V22 TOT/SRF= -2.85444 -0.17985 V22M TOT/SRF= -4.94096 -0.31143 V21 TOT/SRF= -3.72549 -0.28024 V21M TOT/SRF= 6.45407 0.48543 -2.77811 -4.94096 -3.72549 10.83622 0.00000 0.00000 -4.94096 2.93077 6.45407 0.00000 -5.62989 0.00000 -3.72549 6.45407 -0.15266 0.00000 0.00000 -5.20633 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5877 0.7830 0.0006 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03909 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.093 0.000 0.000 0.093 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.880 -33.468 -19.785 -0.261 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1875863E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1875863E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872009E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872009E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865670E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865670E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1629431E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1629431E-02 :DEN : DENSITY INTEGRALS = -16094.349989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38411 0.77768 -0.39356 v5,v5c,v5x 0.38376 0.77733 -0.39358 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1564280 -4.1564280 -4.1557069 -4.1557069 -4.1554068 :EIG00006: -4.1547109 -1.6229543 -1.6073163 -0.7127565 -0.6408706 :EIG00011: -0.6408706 -0.6276737 -0.6276737 -0.6272588 -0.4539634 :EIG00016: -0.4334042 -0.4334042 -0.4134620 -0.4051805 -0.4051805 :EIG00021: 0.1165059 0.2242003 0.2242003 0.3152015 0.3152015 :EIG00026: 0.3168442 0.3168442 0.3180303 0.3275018 0.4193162 :EIG00031: 0.4208379 0.4208379 0.4774720 0.4785743 0.4785743 :EIG00036: 0.4927998 0.4927998 0.5537154 0.5602210 0.5602210 :EIG00041: 0.5710693 0.5710693 0.5792701 0.5869689 0.5943201 :EIG00046: 0.5943201 0.8041896 0.8041896 0.9045978 0.9045978 :EIG00051: 0.9563378 0.9563378 0.9585300 0.9667586 0.9739656 :EIG00056: 0.9799252 0.9817058 0.9817058 0.9846300 0.9885059 :EIG00061: 0.9929325 0.9929325 1.0048282 1.0048282 1.0356430 :EIG00066: 1.0481767 1.0481767 1.1066167 1.1113395 1.1113395 :EIG00071: 1.1308508 1.2357477 1.2357477 1.3846538 1.5415604 :EIG00076: 1.7009764 1.7009764 1.7096353 1.7290332 1.7902529 :EIG00081: 1.7902529 1.8166405 1.8733739 1.9233434 1.9233434 :EIG00086: 2.0363541 2.0363541 2.0488922 2.0582213 2.0582213 :EIG00091: 2.0885651 2.2773386 2.2773386 2.3489498 2.3799459 :EIG00096: 2.3889152 2.3928493 2.3928493 2.4699291 2.4699291 :EIG00101: 2.6099653 2.6099653 2.6296997 2.6635324 2.7857117 :EIG00106: 2.7857117 2.8618748 2.8664662 2.8760197 2.8760197 :EIG00111: 2.9219896 2.9219896 2.9672330 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479772 0.514250 2.00000000 :BAN00037: 37 0.488508 0.521993 2.00000000 :BAN00038: 38 0.504569 0.553715 2.00000000 :BAN00039: 39 0.522358 0.561040 2.00000000 :BAN00040: 40 0.532341 0.561157 2.00000000 :BAN00041: 41 0.539997 0.572391 2.00000000 :BAN00042: 42 0.544783 0.577947 2.00000000 :BAN00043: 43 0.554724 0.583322 2.00000000 :BAN00044: 44 0.557796 0.586969 2.00000000 :BAN00045: 45 0.575211 0.669131 1.61699247 :BAN00046: 46 0.594320 0.684067 0.38300753 :BAN00047: 47 0.655948 0.804190 0.00000000 :BAN00048: 48 0.699865 0.804511 0.00000000 :BAN00049: 49 0.904598 0.951688 0.00000000 :BAN00050: 50 0.904598 0.952357 0.00000000 :BAN00051: 51 0.948565 0.956338 0.00000000 Energy to separate low and high energystates: 0.06651 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61093 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69017 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.407644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1298 6.0744 7.1866 0.0145 2.0243 4.0502 0.0000 1.7671 2.9734 2.4461 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1402 0.0513 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2458 0.1235 0.3985 7.1353 0.5209 0.0123 0.3913 :VZZ001: EFG INSIDE SPHERE 1 = -0.269632 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.405942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0745 7.1847 0.0145 2.0243 4.0502 0.0000 1.7648 2.9764 2.4434 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1409 0.0514 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2456 0.1235 0.3982 7.1333 0.5173 0.0123 0.3916 :VZZ002: EFG INSIDE SPHERE 2 = 0.021896 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762066 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3740 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9816 -0.4169 0.0149 -0.6099 0.0047 -0.5931 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: 0.0471 0.3392 0.3023 0.3848 0.3592 0.3577 0.1518 0.3765 :VZZ003: EFG INSIDE SPHERE 3 = 4.220688 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.759879 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0022 0.0253 0.0068 1.3659 1.3016 1.3348 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6880 -0.6308 0.0368 -0.5558 0.0045 -0.9742 0.0009 -1.7433 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: 0.0348 0.4296 3.9654 0.3730 0.0208 0.4953 0.0059 0.4683 QXX QXY QYY QZZ UP TO R :VZZ004: -2.61464 -4.60500 2.70786 -0.09321 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004850 :SUM : SUM OF EIGENVALUES = -48.040996361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.583194833 = 46.8239579618 sum_i Sigma_oo(i)*n(i)/2= 175.187033666 *n/2= 177.579608539 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.620855386 = 46.8277348834 sum_i Sigma_oo(i)*n(i)/2= 175.215306356 *n/2= 177.701127848 :EORB -0.740622837842 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361305558 Ry :2S 001: 2S -71.055769372 Ry :2PP001: 2P* -61.838778684 Ry :2P 001: 2P -60.553744431 Ry :3S 001: 3S -7.071400835 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362123394 Ry :2S 002: 2S -71.056603596 Ry :2PP002: 2P* -61.839613674 Ry :2P 002: 2P -60.554579328 Ry :3S 002: 3S -7.072106482 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.079 0.000 0.000 -0.079 :1S 003: 1S -2844.579389866 Ry :2S 003: 2S -451.565399367 Ry :2PP003: 2P* -425.779442442 Ry :2P 003: 2P -395.414189910 Ry :3S 003: 3S -95.571035708 Ry :3PP003: 3P* -84.705037225 Ry :3P 003: 3P -78.786564012 Ry :3DD003: 3D* -59.764733008 Ry :3D 003: 3D -58.498581134 Ry :4S 003: 4S -18.275464557 Ry :4PP003: 4P* -14.278481599 Ry :4P 003: 4P -13.020515306 Ry :4DD003: 4D* -6.471618601 Ry :4D 003: 4D -6.253425705 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.466 25.351 15.017 0.208 :1S 004: 1S -36.471414196 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.602359 0.000000 19932.706037 19939.308396 :RTO002: 2 6.608915 0.000000 19932.709886 19939.318801 :RTO003: 3 491.461209 0.000000 537553.498904 538044.960113 :RTO004: 4 15.064959 0.000000 304.065033 319.129992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1077810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3981774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3964777 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7606966 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7598789 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98310 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1235573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4011548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4005915 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603391 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0035111 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002489 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007209 :DIS : CHARGE DISTANCE ( 0.0035111 for atom 2 spin 1) 0.0010819 :BIG check (qbig,qrms,qtot) 0.117D-02 0.104D-02 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.40573 DISTAN 0.0007420 :CHARG: CLM CHARGE TOTAL 2.61891 DISTAN 0.0010426 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.635D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7417 Expected 0.9042 Next 0.8250 All 0.6084 :INFO : Bounds 0.496D-01 0.200D+00 0.121D+00 0.496D-01 :DIRM : MEMORY 2/8 RESCALE 6.354 RED 0.742 PRED 0.904 NEXT 0.825 :INFO : DMIXM and Projections 0.496D-01 0.825D+00 :DIRP : |BROYD|= 0.919D-03 |PRATT|= 0.646D-03 ANGLE= 6.0 DEGREES :DIRB : |BROYD|= 0.463D-02 |PRATT|= 0.341D-02 ANGLE= 13.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1236343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4009010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4004123 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603652 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590536 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.239329 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.014 0.000 0.000 0.014 partial forces :FOR004: 4.ATOM 9.414 -8.117 -4.768 -0.053 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.014 partial forces :FCA004: 4.ATOM -8.117 -4.768 -0.053 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.014000000 0.014000000 0.014000000 partial forces :FGL004: 4.ATOM 0.028647865 -9.507352135 9.319704270 partial forces ------- LaNiO3.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99195E-01 :EFG001: EFG = -0.11667 *10**21 V / m**2 V20 TOT/SRF= -0.10104 0.00310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05833 0.00000 0.00000 0.05833 0.00000 0.00000 0.00000 0.05833 0.00000 0.00000 0.05833 0.00000 0.00000 0.00000 -0.11667 0.00000 0.00000 -0.11667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98939E-01 :EFG002: EFG = -0.09818 *10**21 V / m**2 V20 TOT/SRF= -0.08503 0.00323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04909 0.00000 0.00000 0.04909 0.00000 0.00000 0.00000 0.04909 0.00000 0.00000 0.04909 0.00000 0.00000 0.00000 -0.09818 0.00000 0.00000 -0.09818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32781E+00 :EFG003: EFG = 4.21601 *10**21 V / m**2 V20 TOT/SRF= 3.65117 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10801 0.00000 0.00000 -2.10801 0.00000 0.00000 0.00000 -2.10801 0.00000 0.00000 -2.10801 0.00000 0.00000 0.00000 4.21601 0.00000 0.00000 4.21601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74613E+00 :EFG004: EFG = 10.83470 *10**21 V / m**2 V20 TOT/SRF= -0.13238 -0.04720 V22 TOT/SRF= -2.85412 -0.17988 V22M TOT/SRF= -4.94033 -0.31149 V21 TOT/SRF= -3.72491 -0.28029 V21M TOT/SRF= 6.45310 0.48552 -2.77770 -4.94033 -3.72491 10.83470 0.00000 0.00000 -4.94033 2.93055 6.45310 0.00000 -5.62909 0.00000 -3.72491 6.45310 -0.15286 0.00000 0.00000 -5.20561 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5877 0.7830 0.0007 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03909 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.168 0.000 0.000 0.168 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.945 -33.556 -19.764 -0.190 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1874863E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1874863E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871727E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871727E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865660E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865660E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1630012E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1630012E-02 :DEN : DENSITY INTEGRALS = -16094.341155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84435 0.00000 -0.84435 v5,v5c,v5x -0.84435 0.00000 -0.84435 :VZERY:v0,v0c,v0x -0.84435 0.00000 -0.84435 v5,v5c,v5x -0.84435 0.00000 -0.84435 :VZERX:v0,v0c,v0x 0.38404 0.77759 -0.39356 v5,v5c,v5x 0.38374 0.77732 -0.39357 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6530 E(BOTTOM)= -2.164 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1566327 -4.1566327 -4.1560570 -4.1560570 -4.1556420 :EIG00006: -4.1550252 -1.6229186 -1.6072801 -0.7127350 -0.6408434 :EIG00011: -0.6408434 -0.6276481 -0.6276481 -0.6272320 -0.4539323 :EIG00016: -0.4333742 -0.4333742 -0.4134299 -0.4051482 -0.4051482 :EIG00021: 0.1164940 0.2240842 0.2240842 0.3151096 0.3151096 :EIG00026: 0.3168485 0.3168485 0.3179358 0.3275114 0.4190937 :EIG00031: 0.4206147 0.4206147 0.4775034 0.4783854 0.4783854 :EIG00036: 0.4928107 0.4928107 0.5537424 0.5602295 0.5602295 :EIG00041: 0.5710871 0.5710871 0.5792986 0.5868501 0.5942038 :EIG00046: 0.5942038 0.8040789 0.8040789 0.9046272 0.9046272 :EIG00051: 0.9563811 0.9563811 0.9585730 0.9668020 0.9740037 :EIG00056: 0.9799650 0.9817497 0.9817497 0.9846750 0.9885490 :EIG00061: 0.9929758 0.9929758 1.0048717 1.0048717 1.0356735 :EIG00066: 1.0482009 1.0482009 1.1066257 1.1113560 1.1113560 :EIG00071: 1.1308580 1.2357778 1.2357778 1.3846155 1.5415766 :EIG00076: 1.7009400 1.7009400 1.7096134 1.7290044 1.7902815 :EIG00081: 1.7902815 1.8166674 1.8733752 1.9233462 1.9233462 :EIG00086: 2.0363587 2.0363587 2.0488683 2.0581879 2.0581879 :EIG00091: 2.0885560 2.2773584 2.2773584 2.3489464 2.3799666 :EIG00096: 2.3889204 2.3928472 2.3928472 2.4699443 2.4699443 :EIG00101: 2.6099500 2.6099500 2.6296800 2.6635215 2.7857239 :EIG00106: 2.7857239 2.8618907 2.8664784 2.8760411 2.8760411 :EIG00111: 2.9220100 2.9220100 2.9672547 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479756 0.514201 2.00000000 :BAN00037: 37 0.488488 0.521888 2.00000000 :BAN00038: 38 0.504570 0.553742 2.00000000 :BAN00039: 39 0.522248 0.561066 2.00000000 :BAN00040: 40 0.532318 0.561161 2.00000000 :BAN00041: 41 0.539929 0.572408 2.00000000 :BAN00042: 42 0.544688 0.577905 2.00000000 :BAN00043: 43 0.554646 0.583292 2.00000000 :BAN00044: 44 0.557696 0.586850 2.00000000 :BAN00045: 45 0.575135 0.669028 1.61685088 :BAN00046: 46 0.594204 0.683962 0.38314912 :BAN00047: 47 0.655814 0.804079 0.00000000 :BAN00048: 48 0.699751 0.804400 0.00000000 :BAN00049: 49 0.904627 0.951728 0.00000000 :BAN00050: 50 0.904627 0.952396 0.00000000 :BAN00051: 51 0.948607 0.956381 0.00000000 Energy to separate low and high energystates: 0.06649 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61083 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.414399 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1932 0.0145 2.0243 4.0502 0.0000 1.7658 2.9797 2.4476 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1405 0.0514 -0.5870 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1063 0.2462 0.1235 0.3986 7.1418 0.5091 0.0123 0.3911 :VZZ001: EFG INSIDE SPHERE 1 = 0.029497 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.396465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0745 7.1752 0.0145 2.0243 4.0502 0.0000 1.7598 2.9703 2.4451 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1411 0.0514 -0.5870 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2455 0.1235 0.3986 7.1238 0.5298 0.0123 0.3918 :VZZ002: EFG INSIDE SPHERE 2 = -0.065092 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762053 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3740 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8911 -1.6062 4.9816 -0.4168 0.0149 -0.6099 0.0047 -0.5931 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: 0.0471 0.3372 0.3023 0.3844 0.3592 0.3574 0.1518 0.3765 :VZZ003: EFG INSIDE SPHERE 3 = 4.224393 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.760276 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7229 4.0025 0.0253 0.0068 1.3659 1.3018 1.3349 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6879 -0.6308 0.0368 -0.5558 0.0045 -0.9741 0.0009 -1.7432 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: 0.0349 0.4299 3.9657 0.3728 0.0208 0.4956 0.0059 0.4685 QXX QXY QYY QZZ UP TO R :VZZ004: -2.60973 -4.60914 2.70161 -0.09187 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004285 :SUM : SUM OF EIGENVALUES = -48.045034801 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.563033508 = 46.8203860996 sum_i Sigma_oo(i)*n(i)/2= 175.157683052 *n/2= 177.510740906 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.6028395 = 46.8296456401 sum_i Sigma_oo(i)*n(i)/2= 175.21961126 *n/2= 177.64293774 :EORB -0.734090238833 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361766441 Ry :2S 001: 2S -71.056225376 Ry :2PP001: 2P* -61.839237080 Ry :2P 001: 2P -60.554202564 Ry :3S 001: 3S -7.071752024 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362415395 Ry :2S 002: 2S -71.056897559 Ry :2PP002: 2P* -61.839908669 Ry :2P 002: 2P -60.554874202 Ry :3S 002: 3S -7.072325741 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.140 0.000 0.000 -0.140 :1S 003: 1S -2844.579340273 Ry :2S 003: 2S -451.565349516 Ry :2PP003: 2P* -425.779392642 Ry :2P 003: 2P -395.414140092 Ry :3S 003: 3S -95.570985887 Ry :3PP003: 3P* -84.704987391 Ry :3P 003: 3P -78.786514220 Ry :3DD003: 3D* -59.764683149 Ry :3D 003: 3D -58.498531285 Ry :4S 003: 4S -18.275417829 Ry :4PP003: 4P* -14.278435120 Ry :4P 003: 4P -13.020469133 Ry :4DD003: 4D* -6.471573155 Ry :4D 003: 4D -6.253380370 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.478 25.362 15.022 0.200 :1S 004: 1S -36.471340767 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.607427 0.000000 19932.708941 19939.316367 :RTO002: 2 6.608678 0.000000 19932.711899 19939.320578 :RTO003: 3 491.460903 0.000000 537553.498372 538044.959276 :RTO004: 4 15.065581 0.000000 304.064992 319.130573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1075836 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.4049337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3870007 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7606838 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7602756 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98254 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1236343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4009010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4004123 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603652 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590536 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0114715 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002259 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0010081 :DIS : CHARGE DISTANCE ( 0.0114715 for atom 2 spin 1) 0.0021948 :BIG check (qbig,qrms,qtot) 0.382D-02 0.277D-02 0.219D-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 30.40512 DISTAN 0.0010467 :CHARG: CLM CHARGE TOTAL 2.61890 DISTAN 0.0021702 :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.649D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 1.7780 Expected 0.8250 Next 0.3392 All 2.0603 :INFO : Bounds 0.248D-01 0.200D+00 0.295D+00 0.248D-01 :DIRM : MEMORY 3/8 RESCALE 6.493 RED 1.778 PRED 0.825 NEXT 0.339 :INFO : DMIXM and Projections 0.248D-01 0.339D+00 :DIRP : |BROYD|= 0.541D-03 |PRATT|= 0.466D-03 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.303D-02 |PRATT|= 0.352D-02 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1236862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4007706 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4001815 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603765 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7591015 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.231345 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.028 0.000 0.000 0.028 partial forces :FOR004: 4.ATOM 9.467 -8.194 -4.742 0.010 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.028 partial forces :FCA004: 4.ATOM -8.194 -4.742 0.010 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.028000000 0.028000000 0.028000000 partial forces :FGL004: 4.ATOM 0.021191894 -9.462808106 9.471616211 partial forces ------- LaNiO3.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99156E-01 :EFG001: EFG = -0.11222 *10**21 V / m**2 V20 TOT/SRF= -0.09719 0.00313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05611 0.00000 0.00000 0.05611 0.00000 0.00000 0.00000 0.05611 0.00000 0.00000 0.05611 0.00000 0.00000 0.00000 -0.11222 0.00000 0.00000 -0.11222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98822E-01 :EFG002: EFG = -0.09556 *10**21 V / m**2 V20 TOT/SRF= -0.08276 0.00325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04778 0.00000 0.00000 0.04778 0.00000 0.00000 0.00000 0.04778 0.00000 0.00000 0.04778 0.00000 0.00000 0.00000 -0.09556 0.00000 0.00000 -0.09556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32783E+00 :EFG003: EFG = 4.21628 *10**21 V / m**2 V20 TOT/SRF= 3.65140 0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10814 0.00000 0.00000 -2.10814 0.00000 0.00000 0.00000 -2.10814 0.00000 0.00000 -2.10814 0.00000 0.00000 0.00000 4.21628 0.00000 0.00000 4.21628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74614E+00 :EFG004: EFG = 10.83345 *10**21 V / m**2 V20 TOT/SRF= -0.13241 -0.04720 V22 TOT/SRF= -2.85387 -0.17992 V22M TOT/SRF= -4.93995 -0.31154 V21 TOT/SRF= -3.72442 -0.28033 V21M TOT/SRF= 6.45221 0.48559 -2.77743 -4.93995 -3.72442 10.83345 0.00000 0.00000 -4.93995 2.93032 6.45221 0.00000 -5.62861 0.00000 -3.72442 6.45221 -0.15289 0.00000 0.00000 -5.20483 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5877 0.7830 0.0007 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03912 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.167 0.000 0.000 0.167 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.953 -33.529 -19.826 -0.238 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1874593E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1874593E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871320E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871320E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865667E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865667E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1630358E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1630358E-02 :DEN : DENSITY INTEGRALS = -16094.331940 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84435 0.00000 -0.84435 v5,v5c,v5x -0.84435 0.00000 -0.84435 :VZERY:v0,v0c,v0x -0.84435 0.00000 -0.84435 v5,v5c,v5x -0.84435 0.00000 -0.84435 :VZERX:v0,v0c,v0x 0.38403 0.77759 -0.39356 v5,v5c,v5x 0.38366 0.77723 -0.39357 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6530 E(BOTTOM)= -2.164 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1569503 -4.1569503 -4.1562135 -4.1562135 -4.1559698 :EIG00006: -4.1551944 -1.6228960 -1.6072574 -0.7127131 -0.6408167 :EIG00011: -0.6408167 -0.6276235 -0.6276235 -0.6272052 -0.4539121 :EIG00016: -0.4333533 -0.4333533 -0.4134094 -0.4051266 -0.4051266 :EIG00021: 0.1164875 0.2239854 0.2239854 0.3150317 0.3150317 :EIG00026: 0.3168557 0.3168557 0.3178517 0.3275220 0.4188959 :EIG00031: 0.4204253 0.4204253 0.4775336 0.4782205 0.4782205 :EIG00036: 0.4928225 0.4928225 0.5537685 0.5602394 0.5602394 :EIG00041: 0.5711060 0.5711060 0.5793268 0.5867449 0.5941063 :EIG00046: 0.5941063 0.8039842 0.8039842 0.9046480 0.9046480 :EIG00051: 0.9564073 0.9564073 0.9585988 0.9668281 0.9740275 :EIG00056: 0.9799899 0.9817767 0.9817767 0.9847024 0.9885756 :EIG00061: 0.9930028 0.9930028 1.0048992 1.0048992 1.0356930 :EIG00066: 1.0482184 1.0482184 1.1066313 1.1113664 1.1113664 :EIG00071: 1.1308625 1.2357980 1.2357980 1.3845833 1.5415888 :EIG00076: 1.7009110 1.7009110 1.7095978 1.7289789 1.7903048 :EIG00081: 1.7903048 1.8166893 1.8733770 1.9233511 1.9233511 :EIG00086: 2.0363625 2.0363625 2.0488473 2.0581600 2.0581600 :EIG00091: 2.0885482 2.2773721 2.2773721 2.3489401 2.3799841 :EIG00096: 2.3889234 2.3928439 2.3928439 2.4699574 2.4699574 :EIG00101: 2.6099370 2.6099370 2.6296612 2.6635103 2.7857327 :EIG00106: 2.7857327 2.8619019 2.8664869 2.8760564 2.8760564 :EIG00111: 2.9220263 2.9220263 2.9672710 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479736 0.514171 2.00000000 :BAN00037: 37 0.488472 0.521795 2.00000000 :BAN00038: 38 0.504576 0.553768 2.00000000 :BAN00039: 39 0.522160 0.561090 2.00000000 :BAN00040: 40 0.532302 0.561167 2.00000000 :BAN00041: 41 0.539866 0.572424 2.00000000 :BAN00042: 42 0.544606 0.577871 2.00000000 :BAN00043: 43 0.554581 0.583269 2.00000000 :BAN00044: 44 0.557613 0.586745 2.00000000 :BAN00045: 45 0.575073 0.668940 1.61672845 :BAN00046: 46 0.594106 0.683872 0.38327155 :BAN00047: 47 0.655705 0.803984 0.00000000 :BAN00048: 48 0.699655 0.804306 0.00000000 :BAN00049: 49 0.904648 0.951753 0.00000000 :BAN00050: 50 0.904648 0.952420 0.00000000 :BAN00051: 51 0.948633 0.956407 0.00000000 Energy to separate low and high energystates: 0.06649 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61075 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.407673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1865 0.0145 2.0243 4.0502 0.0000 1.7617 2.9763 2.4485 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1407 0.0514 -0.5870 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2458 0.1235 0.3987 7.1351 0.5175 0.0123 0.3922 :VZZ001: EFG INSIDE SPHERE 1 = 0.039972 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.406153 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0746 7.1848 0.0145 2.0243 4.0503 0.0000 1.7615 2.9754 2.4479 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1414 0.0514 -0.5870 0.0022 -0.5897 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2461 0.1236 0.3985 7.1334 0.5217 0.0123 0.3901 :VZZ002: EFG INSIDE SPHERE 2 = 0.019386 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3741 0.1565 1.7588 3.5252 0.0000 0.0774 0.1663 0.1304 0.0000 0.0000 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: 1.8911 -1.6061 4.9816 -0.4168 0.0149 -0.6099 0.0047 -0.5930 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: 0.0471 0.3376 0.3023 0.3843 0.3592 0.3577 0.1518 0.3766 :VZZ003: EFG INSIDE SPHERE 3 = 4.226431 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.759829 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0021 0.0253 0.0068 1.3659 1.3015 1.3347 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6879 -0.6308 0.0368 -0.5557 0.0045 -0.9740 0.0009 -1.7432 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: 0.0349 0.4301 3.9653 0.3725 0.0207 0.4956 0.0059 0.4686 QXX QXY QYY QZZ UP TO R :VZZ004: -2.61962 -4.61853 2.71225 -0.09264 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004063 :SUM : SUM OF EIGENVALUES = -48.048794449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.58907856 = 46.8246204132 sum_i Sigma_oo(i)*n(i)/2= 175.189495612 *n/2= 177.584902309 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.668467518 = 46.8365729293 sum_i Sigma_oo(i)*n(i)/2= 175.280455854 *n/2= 177.662017236 :EORB -0.734205472163 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.362004053 Ry :2S 001: 2S -71.056457062 Ry :2PP001: 2P* -61.839470709 Ry :2P 001: 2P -60.554435983 Ry :3S 001: 3S -7.071915141 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362876309 Ry :2S 002: 2S -71.057349641 Ry :2PP002: 2P* -61.840363862 Ry :2P 002: 2P -60.555329057 Ry :3S 002: 3S -7.072660131 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.139 0.000 0.000 -0.139 :1S 003: 1S -2844.579311949 Ry :2S 003: 2S -451.565321084 Ry :2PP003: 2P* -425.779364232 Ry :2P 003: 2P -395.414111675 Ry :3S 003: 3S -95.570957453 Ry :3PP003: 3P* -84.704958952 Ry :3P 003: 3P -78.786485797 Ry :3DD003: 3D* -59.764654702 Ry :3D 003: 3D -58.498502841 Ry :4S 003: 4S -18.275390664 Ry :4PP003: 4P* -14.278408059 Ry :4P 003: 4P -13.020442199 Ry :4DD003: 4D* -6.471546524 Ry :4D 003: 4D -6.253353785 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.464 25.347 15.021 0.205 :1S 004: 1S -36.471268489 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.606530 0.000000 19932.710768 19939.317298 :RTO002: 2 6.610486 0.000000 19932.715056 19939.325542 :RTO003: 3 491.461046 0.000000 537553.498153 538044.959200 :RTO004: 4 15.065253 0.000000 304.064953 319.130206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1069785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3982078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3966892 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7607363 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7598285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98232 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1236862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4007706 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4001815 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603765 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7591015 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030397 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002574 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005973 :DIS : CHARGE DISTANCE ( 0.0030397 for atom 2 spin 1) 0.0009419 :BIG check (qbig,qrms,qtot) 0.101D-02 0.914D-03 0.942D-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 30.40492 DISTAN 0.0009480 :CHARG: CLM CHARGE TOTAL 2.61889 DISTAN 0.0011728 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.622D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.7458 Expected 0.3392 Next 0.1786 All 0.5482 :INFO : Bounds 0.452D-01 0.200D+00 0.560D+00 0.452D-01 :DIRM : MEMORY 4/8 RESCALE 6.218 RED 0.746 PRED 0.339 NEXT 0.179 :INFO : DMIXM and Projections 0.452D-01 0.179D+00 :DIRP : |BROYD|= 0.163D-02 |PRATT|= 0.736D-03 ANGLE= 170.0 DEGREES :DIRB : |BROYD|= 0.830D-02 |PRATT|= 0.352D-02 ANGLE= 163.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1235875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4012428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4005331 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603415 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589923 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.230472 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.028 0.000 0.000 0.028 partial forces :FOR004: 4.ATOM 9.489 -8.182 -4.805 -0.033 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.028 partial forces :FCA004: 4.ATOM -8.182 -4.805 -0.033 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.028000000 0.028000000 0.028000000 partial forces :FGL004: 4.ATOM 0.048120097 -9.561879903 9.414759805 partial forces ------- LaNiO3.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99396E-01 :EFG001: EFG = -0.12003 *10**21 V / m**2 V20 TOT/SRF= -0.10395 0.00307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06001 0.00000 0.00000 0.06001 0.00000 0.00000 0.00000 0.06001 0.00000 0.00000 0.06001 0.00000 0.00000 0.00000 -0.12003 0.00000 0.00000 -0.12003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98967E-01 :EFG002: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09563 0.00313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32778E+00 :EFG003: EFG = 4.21530 *10**21 V / m**2 V20 TOT/SRF= 3.65055 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10765 0.00000 0.00000 -2.10765 0.00000 0.00000 0.00000 -2.10765 0.00000 0.00000 -2.10765 0.00000 0.00000 0.00000 4.21530 0.00000 0.00000 4.21530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74613E+00 :EFG004: EFG = 10.83572 *10**21 V / m**2 V20 TOT/SRF= -0.13224 -0.04719 V22 TOT/SRF= -2.85397 -0.17984 V22M TOT/SRF= -4.94041 -0.31140 V21 TOT/SRF= -3.72557 -0.28023 V21M TOT/SRF= 6.45400 0.48542 -2.77762 -4.94041 -3.72557 10.83572 0.00000 0.00000 -4.94041 2.93032 6.45400 0.00000 -5.62915 0.00000 -3.72557 6.45400 -0.15270 0.00000 0.00000 -5.20657 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5878 0.7830 0.0007 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03900 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.163 0.000 0.000 0.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.979 -33.493 -19.938 -0.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876043E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876043E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872332E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872332E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865659E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865659E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628925E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628925E-02 :DEN : DENSITY INTEGRALS = -16094.348864 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38417 0.77774 -0.39357 v5,v5c,v5x 0.38371 0.77728 -0.39358 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1565536 -4.1565536 -4.1555992 -4.1555992 -4.1555253 :EIG00006: -4.1545530 -1.6229563 -1.6073182 -0.7127633 -0.6408782 :EIG00011: -0.6408782 -0.6276806 -0.6276806 -0.6272663 -0.4539652 :EIG00016: -0.4334080 -0.4334080 -0.4134637 -0.4051835 -0.4051835 :EIG00021: 0.1165043 0.2241988 0.2241988 0.3151971 0.3151971 :EIG00026: 0.3168391 0.3168391 0.3180347 0.3274992 0.4193313 :EIG00031: 0.4208344 0.4208344 0.4774630 0.4785735 0.4785735 :EIG00036: 0.4927930 0.4927930 0.5537069 0.5602127 0.5602127 :EIG00041: 0.5710609 0.5710609 0.5792615 0.5869738 0.5943129 :EIG00046: 0.5943129 0.8041847 0.8041847 0.9045945 0.9045945 :EIG00051: 0.9563364 0.9563364 0.9585287 0.9667574 0.9739638 :EIG00056: 0.9799233 0.9817041 0.9817041 0.9846285 0.9885038 :EIG00061: 0.9929306 0.9929306 1.0048262 1.0048262 1.0356420 :EIG00066: 1.0481735 1.0481735 1.1066152 1.1113363 1.1113363 :EIG00071: 1.1308485 1.2357449 1.2357449 1.3846552 1.5415582 :EIG00076: 1.7009761 1.7009761 1.7096343 1.7290381 1.7902474 :EIG00081: 1.7902474 1.8166353 1.8733741 1.9233383 1.9233383 :EIG00086: 2.0363529 2.0363529 2.0488932 2.0582197 2.0582197 :EIG00091: 2.0885642 2.2773358 2.2773358 2.3489511 2.3799410 :EIG00096: 2.3889152 2.3928464 2.3928464 2.4699249 2.4699249 :EIG00101: 2.6099632 2.6099632 2.6297008 2.6635339 2.7857090 :EIG00106: 2.7857090 2.8618723 2.8664645 2.8760168 2.8760168 :EIG00111: 2.9219853 2.9219853 2.9672294 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479757 0.514251 2.00000000 :BAN00037: 37 0.488503 0.521993 2.00000000 :BAN00038: 38 0.504567 0.553707 2.00000000 :BAN00039: 39 0.522358 0.561031 2.00000000 :BAN00040: 40 0.532336 0.561149 2.00000000 :BAN00041: 41 0.539984 0.572383 2.00000000 :BAN00042: 42 0.544777 0.577939 2.00000000 :BAN00043: 43 0.554720 0.583314 2.00000000 :BAN00044: 44 0.557792 0.586974 2.00000000 :BAN00045: 45 0.575212 0.669126 1.61699011 :BAN00046: 46 0.594313 0.684061 0.38300989 :BAN00047: 47 0.655951 0.804185 0.00000000 :BAN00048: 48 0.699861 0.804506 0.00000000 :BAN00049: 49 0.904595 0.951686 0.00000000 :BAN00050: 50 0.904595 0.952355 0.00000000 :BAN00051: 51 0.948564 0.956336 0.00000000 Energy to separate low and high energystates: 0.06650 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61093 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.68994 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.405319 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1298 6.0744 7.1843 0.0145 2.0242 4.0501 0.0000 1.7652 2.9751 2.4440 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1401 0.0513 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2457 0.1234 0.3992 7.1330 0.5220 0.0123 0.3917 :VZZ001: EFG INSIDE SPHERE 1 = -0.068782 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.410815 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1299 6.0745 7.1896 0.0145 2.0243 4.0502 0.0000 1.7651 2.9785 2.4460 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1410 0.0514 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2455 0.1235 0.3990 7.1382 0.5158 0.0123 0.3916 :VZZ002: EFG INSIDE SPHERE 2 = 0.046241 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.761980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3740 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9816 -0.4169 0.0149 -0.6099 0.0047 -0.5931 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: 0.0471 0.3374 0.3023 0.3843 0.3591 0.3578 0.1518 0.3768 :VZZ003: EFG INSIDE SPHERE 3 = 4.220123 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.759489 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0018 0.0253 0.0068 1.3658 1.3014 1.3347 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6880 -0.6308 0.0368 -0.5558 0.0045 -0.9742 0.0009 -1.7433 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: 0.0348 0.4296 3.9650 0.3731 0.0207 0.4949 0.0059 0.4683 QXX QXY QYY QZZ UP TO R :VZZ004: -2.61667 -4.61156 2.71079 -0.09412 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004883 :SUM : SUM OF EIGENVALUES = -48.042857190 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.574601486 = 46.8230805616 sum_i Sigma_oo(i)*n(i)/2= 175.175537749 *n/2= 177.55424625 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.622897218 = 46.8285275196 sum_i Sigma_oo(i)*n(i)/2= 175.219569631 *n/2= 177.602999374 :EORB -0.732027960945 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361148068 Ry :2S 001: 2S -71.055612279 Ry :2PP001: 2P* -61.838621159 Ry :2P 001: 2P -60.553586955 Ry :3S 001: 3S -7.071270269 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362346942 Ry :2S 002: 2S -71.056813301 Ry :2PP002: 2P* -61.839826564 Ry :2P 002: 2P -60.554791881 Ry :3S 002: 3S -7.072237454 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.136 0.000 0.000 -0.136 :1S 003: 1S -2844.579389552 Ry :2S 003: 2S -451.565399041 Ry :2PP003: 2P* -425.779442120 Ry :2P 003: 2P -395.414189587 Ry :3S 003: 3S -95.571035423 Ry :3PP003: 3P* -84.705036936 Ry :3P 003: 3P -78.786563732 Ry :3DD003: 3D* -59.764732711 Ry :3D 003: 3D -58.498580840 Ry :4S 003: 4S -18.275464876 Ry :4PP003: 4P* -14.278481962 Ry :4P 003: 4P -13.020515726 Ry :4DD003: 4D* -6.471619151 Ry :4D 003: 4D -6.253426275 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.527 25.386 15.077 0.227 :1S 004: 1S -36.471434598 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.602144 0.000000 19932.705244 19939.307388 :RTO002: 2 6.607620 0.000000 19932.711811 19939.319431 :RTO003: 3 491.460736 0.000000 537553.498797 538044.959533 :RTO004: 4 15.064718 0.000000 304.065043 319.129761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1077759 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3958529 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.4013504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7606102 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7594894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98314 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1235875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4012428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4005331 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603415 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589923 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045867 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001875 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004056 :DIS : CHARGE DISTANCE ( 0.0045867 for atom 1 spin 1) 0.0008781 :BIG check (qbig,qrms,qtot) 0.153D-02 0.110D-02 0.878D-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 30.40592 DISTAN 0.0006100 :CHARG: CLM CHARGE TOTAL 2.61891 DISTAN 0.0010074 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.622D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.7589 Expected 0.1786 Next 0.1876 All 0.8506 :INFO : Bounds 0.532D-01 0.200D+00 0.533D+00 0.532D-01 :DIRM : MEMORY 5/8 RESCALE 6.219 RED 0.759 PRED 0.179 NEXT 0.188 :INFO : DMIXM and Projections 0.532D-01 0.188D+00 :DIRP : |BROYD|= 0.914D-03 |PRATT|= 0.557D-03 ANGLE= 153.1 DEGREES :DIRB : |BROYD|= 0.437D-02 |PRATT|= 0.352D-02 ANGLE= 137.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1235919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4014447 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4007171 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603305 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589309 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.232284 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.027 0.000 0.000 0.027 partial forces :FOR004: 4.ATOM 9.453 -8.107 -4.861 -0.097 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.027 partial forces :FCA004: 4.ATOM -8.107 -4.861 -0.097 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.027000000 0.027000000 0.027000000 partial forces :FGL004: 4.ATOM 0.083421368 -9.638578632 9.264157265 partial forces ------- LaNiO3.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99502E-01 :EFG001: EFG = -0.13329 *10**21 V / m**2 V20 TOT/SRF= -0.11543 0.00297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06665 0.00000 0.00000 0.06665 0.00000 0.00000 0.00000 0.06665 0.00000 0.00000 0.06665 0.00000 0.00000 0.00000 -0.13329 0.00000 0.00000 -0.13329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.99058E-01 :EFG002: EFG = -0.11237 *10**21 V / m**2 V20 TOT/SRF= -0.09731 0.00311 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05618 0.00000 0.00000 0.05618 0.00000 0.00000 0.00000 0.05618 0.00000 0.00000 0.05618 0.00000 0.00000 0.00000 -0.11237 0.00000 0.00000 -0.11237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32776E+00 :EFG003: EFG = 4.21452 *10**21 V / m**2 V20 TOT/SRF= 3.64988 0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10726 0.00000 0.00000 -2.10726 0.00000 0.00000 0.00000 -2.10726 0.00000 0.00000 -2.10726 0.00000 0.00000 0.00000 4.21452 0.00000 0.00000 4.21452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74612E+00 :EFG004: EFG = 10.83623 *10**21 V / m**2 V20 TOT/SRF= -0.13236 -0.04718 V22 TOT/SRF= -2.85347 -0.17979 V22M TOT/SRF= -4.94005 -0.31132 V21 TOT/SRF= -3.72621 -0.28018 V21M TOT/SRF= 6.45474 0.48533 -2.77705 -4.94005 -3.72621 10.83623 0.00000 0.00000 -4.94005 2.92989 6.45474 0.00000 -5.62852 0.00000 -3.72621 6.45474 -0.15284 0.00000 0.00000 -5.20771 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5878 0.7831 0.0007 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03883 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.200 0.000 0.000 0.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 39.130 -33.619 -20.021 -0.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876723E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876723E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872991E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872991E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865652E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865652E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1627899E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1627899E-02 :DEN : DENSITY INTEGRALS = -16094.355988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38423 0.77781 -0.39357 v5,v5c,v5x 0.38375 0.77733 -0.39358 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1563345 -4.1563345 -4.1553703 -4.1553703 -4.1552983 :EIG00006: -4.1542803 -1.6229817 -1.6073437 -0.7127929 -0.6409134 :EIG00011: -0.6409134 -0.6277129 -0.6277129 -0.6273018 -0.4539881 :EIG00016: -0.4334335 -0.4334335 -0.4134867 -0.4052089 -0.4052089 :EIG00021: 0.1165094 0.2242928 0.2242928 0.3152680 0.3152680 :EIG00026: 0.3168271 0.3168271 0.3181169 0.3274849 0.4195322 :EIG00031: 0.4210172 0.4210172 0.4774225 0.4787304 0.4787304 :EIG00036: 0.4927732 0.4927732 0.5536709 0.5601929 0.5601929 :EIG00041: 0.5710322 0.5710322 0.5792236 0.5870757 0.5944001 :EIG00046: 0.5944001 0.8042697 0.8042697 0.9045696 0.9045696 :EIG00051: 0.9563076 0.9563076 0.9585003 0.9667291 0.9739371 :EIG00056: 0.9798955 0.9816744 0.9816744 0.9845984 0.9884740 :EIG00061: 0.9929006 0.9929006 1.0047955 1.0047955 1.0356205 :EIG00066: 1.0481525 1.0481525 1.1066063 1.1113221 1.1113221 :EIG00071: 1.1308416 1.2357212 1.2357212 1.3846886 1.5415436 :EIG00076: 1.7010059 1.7010059 1.7096480 1.7290665 1.7902179 :EIG00081: 1.7902179 1.8166072 1.8733706 1.9233282 1.9233282 :EIG00086: 2.0363475 2.0363475 2.0489139 2.0582457 2.0582457 :EIG00091: 2.0885706 2.2773189 2.2773189 2.3489571 2.3799180 :EIG00096: 2.3889127 2.3928465 2.3928465 2.4699071 2.4699071 :EIG00101: 2.6099741 2.6099741 2.6297204 2.6635450 2.7856975 :EIG00106: 2.7856975 2.8618580 2.8664538 2.8759984 2.8759984 :EIG00111: 2.9219643 2.9219643 2.9672088 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479762 0.514276 2.00000000 :BAN00037: 37 0.488510 0.522081 2.00000000 :BAN00038: 38 0.504555 0.553671 2.00000000 :BAN00039: 39 0.522443 0.560996 2.00000000 :BAN00040: 40 0.532345 0.561132 2.00000000 :BAN00041: 41 0.540034 0.572356 2.00000000 :BAN00042: 42 0.544850 0.577963 2.00000000 :BAN00043: 43 0.554778 0.583327 2.00000000 :BAN00044: 44 0.557867 0.587076 2.00000000 :BAN00045: 45 0.575270 0.669206 1.61710543 :BAN00046: 46 0.594400 0.684141 0.38289457 :BAN00047: 47 0.656055 0.804270 0.00000000 :BAN00048: 48 0.699949 0.804591 0.00000000 :BAN00049: 49 0.904570 0.951658 0.00000000 :BAN00050: 50 0.904570 0.952328 0.00000000 :BAN00051: 51 0.948535 0.956308 0.00000000 Energy to separate low and high energystates: 0.06651 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61100 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69039 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.399683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0744 7.1786 0.0145 2.0243 4.0502 0.0000 1.7632 2.9714 2.4439 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1398 0.0513 -0.5871 0.0022 -0.5899 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2458 0.1235 0.3983 7.1273 0.5230 0.0123 0.3914 :VZZ001: EFG INSIDE SPHERE 1 = -0.137561 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.408140 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0745 7.1869 0.0145 2.0243 4.0502 0.0000 1.7627 2.9764 2.4477 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1408 0.0514 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2459 0.1235 0.3979 7.1355 0.5173 0.0123 0.3907 :VZZ002: EFG INSIDE SPHERE 2 = 0.021554 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762029 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3740 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9816 -0.4169 0.0149 -0.6100 0.0047 -0.5931 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: 0.0471 0.3366 0.3023 0.3850 0.3591 0.3572 0.1518 0.3763 :VZZ003: EFG INSIDE SPHERE 3 = 4.223209 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.760793 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7229 4.0030 0.0253 0.0068 1.3660 1.3019 1.3350 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6880 -0.6309 0.0368 -0.5558 0.0045 -0.9742 0.0009 -1.7433 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: 0.0349 0.4297 3.9662 0.3726 0.0208 0.4957 0.0059 0.4695 QXX QXY QYY QZZ UP TO R :VZZ004: -2.60832 -4.59712 2.70060 -0.09228 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.003977 :SUM : SUM OF EIGENVALUES = -48.034751040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.531167935 = 46.8191219479 sum_i Sigma_oo(i)*n(i)/2= 175.143710469 *n/2= 177.68538212 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.586522989 = 46.8253348458 sum_i Sigma_oo(i)*n(i)/2= 175.195311302 *n/2= 177.702823871 :EORB -0.754869000423 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.360844881 Ry :2S 001: 2S -71.055308315 Ry :2PP001: 2P* -61.838316518 Ry :2P 001: 2P -60.553282395 Ry :3S 001: 3S -7.071020062 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362068793 Ry :2S 002: 2S -71.056532854 Ry :2PP002: 2P* -61.839545595 Ry :2P 002: 2P -60.554510977 Ry :3S 002: 3S -7.072009654 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.166 0.000 0.000 -0.166 :1S 003: 1S -2844.579419560 Ry :2S 003: 2S -451.565429008 Ry :2PP003: 2P* -425.779472104 Ry :2P 003: 2P -395.414219565 Ry :3S 003: 3S -95.571065084 Ry :3PP003: 3P* -84.705066614 Ry :3P 003: 3P -78.786593387 Ry :3DD003: 3D* -59.764762424 Ry :3D 003: 3D -58.498610545 Ry :4S 003: 4S -18.275493537 Ry :4PP003: 4P* -14.278510557 Ry :4P 003: 4P -13.020544236 Ry :4DD003: 4D* -6.471647465 Ry :4D 003: 4D -6.253454559 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.635 25.482 15.127 0.219 :1S 004: 1S -36.471530644 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.604627 0.000000 19932.703591 19939.308218 :RTO002: 2 6.609490 0.000000 19932.710237 19939.319727 :RTO003: 3 491.461101 0.000000 537553.498990 538044.960091 :RTO004: 4 15.066205 0.000000 304.065093 319.131299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1072579 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3902162 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3986749 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7606597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7607934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98223 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1235919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4014447 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4007171 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603305 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589309 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018760 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002290 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0015618 :DIS : CHARGE DISTANCE ( 0.0096430 for atom 1 spin 1) 0.0021348 :BIG check (qbig,qrms,qtot) 0.321D-02 0.236D-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 30.40646 DISTAN 0.0011170 :CHARG: CLM CHARGE TOTAL 2.61892 DISTAN 0.0019282 :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.624D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 1.8730 Expected 0.1876 Next 0.0636 All 1.9120 :INFO : Bounds 0.278D-01 0.200D+00 0.157D+01 0.278D-01 :DIRM : MEMORY 6/8 RESCALE 6.239 RED 1.873 PRED 0.188 NEXT 0.064 :INFO : DMIXM and Projections 0.278D-01 0.636D-01 :DIRP : |BROYD|= 0.271D-02 |PRATT|= 0.535D-03 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.121D-01 |PRATT|= 0.352D-02 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1234714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4011087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4004091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603465 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.251186 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.034 0.000 0.000 0.034 partial forces :FOR004: 4.ATOM 9.496 -8.137 -4.894 -0.095 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.034 partial forces :FCA004: 4.ATOM -8.137 -4.894 -0.095 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.034000000 0.034000000 0.034000000 partial forces :FGL004: 4.ATOM 0.101100860 -9.686899140 9.300798281 partial forces ------- LaNiO3.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99293E-01 :EFG001: EFG = -0.06651 *10**21 V / m**2 V20 TOT/SRF= -0.05760 0.00347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03325 0.00000 0.00000 0.03325 0.00000 0.00000 0.00000 0.03325 0.00000 0.00000 0.03325 0.00000 0.00000 0.00000 -0.06651 0.00000 0.00000 -0.06651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98867E-01 :EFG002: EFG = -0.10584 *10**21 V / m**2 V20 TOT/SRF= -0.09166 0.00318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05292 0.00000 0.00000 0.05292 0.00000 0.00000 0.00000 0.05292 0.00000 0.00000 0.05292 0.00000 0.00000 0.00000 -0.10584 0.00000 0.00000 -0.10584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32780E+00 :EFG003: EFG = 4.21721 *10**21 V / m**2 V20 TOT/SRF= 3.65221 0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10861 0.00000 0.00000 -2.10861 0.00000 0.00000 0.00000 -2.10861 0.00000 0.00000 -2.10861 0.00000 0.00000 0.00000 4.21721 0.00000 0.00000 4.21721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74613E+00 :EFG004: EFG = 10.83774 *10**21 V / m**2 V20 TOT/SRF= -0.13194 -0.04721 V22 TOT/SRF= -2.85628 -0.17992 V22M TOT/SRF= -4.94275 -0.31152 V21 TOT/SRF= -3.72496 -0.28027 V21M TOT/SRF= 6.45417 0.48552 -2.78010 -4.94275 -3.72496 10.83774 0.00000 0.00000 -4.94275 2.93246 6.45417 0.00000 -5.63251 0.00000 -3.72496 6.45417 -0.15236 0.00000 0.00000 -5.20523 MAIN DIRECTIONS OF THE EFG -0.5771 1.0000 0.3383 1.0000 0.5767 -0.5876 0.7829 0.0005 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03942 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.010 0.000 0.000 -0.010 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.518 -33.088 -19.715 -0.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1874892E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1874892E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1870944E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1870944E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865676E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865676E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1631263E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1631263E-02 :DEN : DENSITY INTEGRALS = -16094.351474 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38413 0.77768 -0.39355 v5,v5c,v5x 0.38368 0.77725 -0.39357 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6530 E(BOTTOM)= -2.164 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1566364 -4.1566364 -4.1556288 -4.1556235 -4.1556235 :EIG00006: -4.1547529 -1.6229339 -1.6072957 -0.7127307 -0.6408407 :EIG00011: -0.6408407 -0.6276461 -0.6276461 -0.6272289 -0.4539454 :EIG00016: -0.4333812 -0.4333812 -0.4134441 -0.4051586 -0.4051586 :EIG00021: 0.1165041 0.2241666 0.2241666 0.3151834 0.3151834 :EIG00026: 0.3168587 0.3168587 0.3179893 0.3275114 0.4192089 :EIG00031: 0.4207766 0.4207766 0.4775086 0.4785189 0.4785189 :EIG00036: 0.4928237 0.4928237 0.5537486 0.5602479 0.5602479 :EIG00041: 0.5710992 0.5710992 0.5793035 0.5869231 0.5943059 :EIG00046: 0.5943059 0.8041705 0.8041705 0.9046191 0.9046191 :EIG00051: 0.9563600 0.9563600 0.9585518 0.9667799 0.9739865 :EIG00056: 0.9799472 0.9817287 0.9817287 0.9846530 0.9885299 :EIG00061: 0.9929558 0.9929558 1.0048519 1.0048519 1.0356581 :EIG00066: 1.0481949 1.0481949 1.1066262 1.1113560 1.1113560 :EIG00071: 1.1308599 1.2357678 1.2357678 1.3846364 1.5415729 :EIG00076: 1.7009632 1.7009632 1.7096296 1.7290104 1.7902789 :EIG00081: 1.7902789 1.8166652 1.8733741 1.9233584 1.9233584 :EIG00086: 2.0363594 2.0363594 2.0488821 2.0582150 2.0582150 :EIG00091: 2.0885647 2.2773545 2.2773545 2.3489468 2.3799673 :EIG00096: 2.3889165 2.3928576 2.3928576 2.4699464 2.4699464 :EIG00101: 2.6099659 2.6099659 2.6296902 2.6635254 2.7857235 :EIG00106: 2.7857235 2.8618884 2.8664754 2.8760360 2.8760360 :EIG00111: 2.9220094 2.9220094 2.9672519 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479780 0.514265 2.00000000 :BAN00037: 37 0.488521 0.521955 2.00000000 :BAN00038: 38 0.504591 0.553749 2.00000000 :BAN00039: 39 0.522340 0.561074 2.00000000 :BAN00040: 40 0.532355 0.561183 2.00000000 :BAN00041: 41 0.539985 0.572420 2.00000000 :BAN00042: 42 0.544766 0.577956 2.00000000 :BAN00043: 43 0.554712 0.583335 2.00000000 :BAN00044: 44 0.557783 0.586923 2.00000000 :BAN00045: 45 0.575197 0.669110 1.61696038 :BAN00046: 46 0.594306 0.684047 0.38303962 :BAN00047: 47 0.655926 0.804170 0.00000000 :BAN00048: 48 0.699845 0.804492 0.00000000 :BAN00049: 49 0.904619 0.951709 0.00000000 :BAN00050: 50 0.904619 0.952378 0.00000000 :BAN00051: 51 0.948587 0.956360 0.00000000 Energy to separate low and high energystates: 0.06650 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61092 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69043 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.407829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1867 0.0145 2.0243 4.0502 0.0000 1.7651 2.9753 2.4464 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1402 0.0513 -0.5870 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2460 0.1235 0.3993 7.1354 0.5163 0.0123 0.3910 :VZZ001: EFG INSIDE SPHERE 1 = -0.116725 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.403921 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0745 7.1826 0.0145 2.0243 4.0502 0.0000 1.7600 2.9760 2.4466 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1411 0.0514 -0.5870 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2457 0.1235 0.3990 7.1312 0.5226 0.0123 0.3910 :VZZ002: EFG INSIDE SPHERE 2 = 0.143835 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3740 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9816 -0.4168 0.0149 -0.6099 0.0047 -0.5930 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: 0.0471 0.3378 0.3023 0.3841 0.3592 0.3575 0.1518 0.3763 :VZZ003: EFG INSIDE SPHERE 3 = 4.223960 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.760006 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0023 0.0253 0.0068 1.3658 1.3017 1.3348 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6879 -0.6308 0.0368 -0.5558 0.0045 -0.9741 0.0009 -1.7433 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: 0.0349 0.4299 3.9654 0.3728 0.0208 0.4955 0.0059 0.4685 QXX QXY QYY QZZ UP TO R :VZZ004: -2.61212 -4.60933 2.70318 -0.09106 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.003947 :SUM : SUM OF EIGENVALUES = -48.041258062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.540238478 = 46.8187863928 sum_i Sigma_oo(i)*n(i)/2= 175.139589992 *n/2= 177.562044706 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.629602004 = 46.8317368454 sum_i Sigma_oo(i)*n(i)/2= 175.237138928 *n/2= 177.604010043 :EORB -0.734708261616 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361106060 Ry :2S 001: 2S -71.055598410 Ry :2PP001: 2P* -61.838601658 Ry :2P 001: 2P -60.553568039 Ry :3S 001: 3S -7.071351669 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362323734 Ry :2S 002: 2S -71.056819214 Ry :2PP002: 2P* -61.839827099 Ry :2P 002: 2P -60.554792973 Ry :3S 002: 3S -7.072326461 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.005 0.000 0.000 0.005 :1S 003: 1S -2844.579368722 Ry :2S 003: 2S -451.565378404 Ry :2PP003: 2P* -425.779421426 Ry :2P 003: 2P -395.414168913 Ry :3S 003: 3S -95.571015240 Ry :3PP003: 3P* -84.705016736 Ry :3P 003: 3P -78.786543541 Ry :3DD003: 3D* -59.764712473 Ry :3D 003: 3D -58.498560607 Ry :4S 003: 4S -18.275444100 Ry :4PP003: 4P* -14.278461120 Ry :4P 003: 4P -13.020494806 Ry :4DD003: 4D* -6.471598043 Ry :4D 003: 4D -6.253405140 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.238 25.129 14.945 0.256 :1S 004: 1S -36.471332813 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.604842 0.000000 19932.703354 19939.308196 :RTO002: 2 6.609790 0.000000 19932.710147 19939.319937 :RTO003: 3 491.461803 0.000000 537553.498867 538044.960670 :RTO004: 4 15.065378 0.000000 304.064994 319.130372 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1079149 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3983621 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3944570 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7607164 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7600055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98220 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1234714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4011087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4004091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603465 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0050325 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002587 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007805 :DIS : CHARGE DISTANCE ( 0.0050325 for atom 2 spin 1) 0.0012538 :BIG check (qbig,qrms,qtot) 0.168D-02 0.131D-02 0.125D-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 30.40492 DISTAN 0.0008273 :CHARG: CLM CHARGE TOTAL 2.61890 DISTAN 0.0012040 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.619D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.6850 Expected 0.0636 Next 0.0942 All 0.6273 :INFO : Bounds 0.443D-01 0.200D+00 0.106D+01 0.443D-01 :DIRM : MEMORY 7/8 RESCALE 6.185 RED 0.685 PRED 0.064 NEXT 0.094 :INFO : DMIXM and Projections 0.443D-01 0.942D-01 :DIRP : |BROYD|= 0.185D-02 |PRATT|= 0.627D-03 ANGLE= 138.5 DEGREES :DIRB : |BROYD|= 0.831D-02 |PRATT|= 0.352D-02 ANGLE= 134.7 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1235586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4012948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4006269 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603396 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.232941 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.005 0.000 0.000 -0.005 partial forces :FOR004: 4.ATOM 9.280 -7.959 -4.770 -0.142 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.005 partial forces :FCA004: 4.ATOM -7.959 -4.770 -0.142 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.005000000 -0.005000000 -0.005000000 partial forces :FGL004: 4.ATOM 0.032869208 -9.507130792 9.048261585 partial forces ------- LaNiO3.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99408E-01 :EFG001: EFG = -0.11433 *10**21 V / m**2 V20 TOT/SRF= -0.09901 0.00311 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05717 0.00000 0.00000 0.05717 0.00000 0.00000 0.00000 0.05717 0.00000 0.00000 0.05717 0.00000 0.00000 0.00000 -0.11433 0.00000 0.00000 -0.11433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.99011E-01 :EFG002: EFG = -0.11231 *10**21 V / m**2 V20 TOT/SRF= -0.09726 0.00312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05615 0.00000 0.00000 0.05615 0.00000 0.00000 0.00000 0.05615 0.00000 0.00000 0.05615 0.00000 0.00000 0.00000 -0.11231 0.00000 0.00000 -0.11231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32777E+00 :EFG003: EFG = 4.21531 *10**21 V / m**2 V20 TOT/SRF= 3.65056 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10765 0.00000 0.00000 -2.10765 0.00000 0.00000 0.00000 -2.10765 0.00000 0.00000 -2.10765 0.00000 0.00000 0.00000 4.21531 0.00000 0.00000 4.21531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74612E+00 :EFG004: EFG = 10.83648 *10**21 V / m**2 V20 TOT/SRF= -0.13229 -0.04719 V22 TOT/SRF= -2.85431 -0.17983 V22M TOT/SRF= -4.94069 -0.31139 V21 TOT/SRF= -3.72572 -0.28021 V21M TOT/SRF= 6.45450 0.48540 -2.77794 -4.94069 -3.72572 10.83648 0.00000 0.00000 -4.94069 2.93069 6.45450 0.00000 -5.62954 0.00000 -3.72572 6.45450 -0.15275 0.00000 0.00000 -5.20694 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5878 0.7830 0.0006 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03900 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.117 0.000 0.000 0.117 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.967 -33.500 -19.902 -0.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876115E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876115E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872375E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872375E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865658E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865658E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628892E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628892E-02 :DEN : DENSITY INTEGRALS = -16094.353622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38417 0.77774 -0.39357 v5,v5c,v5x 0.38374 0.77732 -0.39358 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1564162 -4.1564162 -4.1555215 -4.1555215 -4.1553819 :EIG00006: -4.1544938 -1.6229634 -1.6073253 -0.7127721 -0.6408889 :EIG00011: -0.6408889 -0.6276903 -0.6276903 -0.6272772 -0.4539719 :EIG00016: -0.4334147 -0.4334147 -0.4134704 -0.4051904 -0.4051904 :EIG00021: 0.1165064 0.2242417 0.2242417 0.3152319 0.3152319 :EIG00026: 0.3168367 0.3168367 0.3180691 0.3274941 0.4194122 :EIG00031: 0.4209187 0.4209187 0.4774514 0.4786455 0.4786455 :EIG00036: 0.4927891 0.4927891 0.5536969 0.5602099 0.5602099 :EIG00041: 0.5710539 0.5710539 0.5792504 0.5870174 0.5943576 :EIG00046: 0.5943576 0.8042270 0.8042270 0.9045874 0.9045874 :EIG00051: 0.9563284 0.9563284 0.9585208 0.9667495 0.9739564 :EIG00056: 0.9799156 0.9816959 0.9816959 0.9846201 0.9884958 :EIG00061: 0.9929222 0.9929222 1.0048175 1.0048175 1.0356354 :EIG00066: 1.0481677 1.0481677 1.1066133 1.1113338 1.1113338 :EIG00071: 1.1308477 1.2357383 1.2357383 1.3846686 1.5415540 :EIG00076: 1.7009887 1.7009887 1.7096402 1.7290470 1.7902390 :EIG00081: 1.7902390 1.8166274 1.8733722 1.9233371 1.9233371 :EIG00086: 2.0363513 2.0363513 2.0489017 2.0582323 2.0582323 :EIG00091: 2.0885676 2.2773315 2.2773315 2.3489538 2.3799348 :EIG00096: 2.3889144 2.3928492 2.3928492 2.4699202 2.4699202 :EIG00101: 2.6099696 2.6099696 2.6297091 2.6635382 2.7857064 :EIG00106: 2.7857064 2.8618686 2.8664616 2.8760117 2.8760117 :EIG00111: 2.9219797 2.9219797 2.9672238 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479767 0.514265 2.00000000 :BAN00037: 37 0.488510 0.522033 2.00000000 :BAN00038: 38 0.504564 0.553697 2.00000000 :BAN00039: 39 0.522398 0.561022 2.00000000 :BAN00040: 40 0.532345 0.561147 2.00000000 :BAN00041: 41 0.540013 0.572377 2.00000000 :BAN00042: 42 0.544814 0.577956 2.00000000 :BAN00043: 43 0.554749 0.583326 2.00000000 :BAN00044: 44 0.557829 0.587017 2.00000000 :BAN00045: 45 0.575238 0.669165 1.61704481 :BAN00046: 46 0.594358 0.684101 0.38295519 :BAN00047: 47 0.655999 0.804227 0.00000000 :BAN00048: 48 0.699904 0.804548 0.00000000 :BAN00049: 49 0.904587 0.951678 0.00000000 :BAN00050: 50 0.904587 0.952347 0.00000000 :BAN00051: 51 0.948556 0.956328 0.00000000 Energy to separate low and high energystates: 0.06651 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61096 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.398592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1775 0.0145 2.0243 4.0502 0.0000 1.7605 2.9730 2.4440 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1400 0.0513 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2459 0.1235 0.3978 7.1262 0.5221 0.0123 0.3919 :VZZ001: EFG INSIDE SPHERE 1 = 0.049665 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.410122 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0745 7.1889 0.0145 2.0243 4.0502 0.0000 1.7648 2.9755 2.4485 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1409 0.0514 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2459 0.1235 0.3986 7.1375 0.5180 0.0123 0.3910 :VZZ002: EFG INSIDE SPHERE 2 = -0.127465 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762092 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3740 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9816 -0.4169 0.0149 -0.6100 0.0047 -0.5931 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: 0.0471 0.3366 0.3023 0.3844 0.3592 0.3572 0.1518 0.3767 :VZZ003: EFG INSIDE SPHERE 3 = 4.223916 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.760625 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7229 4.0029 0.0253 0.0068 1.3660 1.3019 1.3350 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6880 -0.6309 0.0368 -0.5558 0.0045 -0.9742 0.0009 -1.7433 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: 0.0349 0.4298 3.9660 0.3726 0.0208 0.4957 0.0059 0.4691 QXX QXY QYY QZZ UP TO R :VZZ004: -2.60835 -4.60228 2.70050 -0.09215 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004188 :SUM : SUM OF EIGENVALUES = -48.037419678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.568911579 = 46.8216678363 sum_i Sigma_oo(i)*n(i)/2= 175.166466001 *n/2= 177.507337025 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.637382832 = 46.8309990548 sum_i Sigma_oo(i)*n(i)/2= 175.242622815 *n/2= 177.641005179 :EORB -0.730727098916 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361028434 Ry :2S 001: 2S -71.055498318 Ry :2PP001: 2P* -61.838505766 Ry :2P 001: 2P -60.553471715 Ry :3S 001: 3S -7.071196590 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362130165 Ry :2S 002: 2S -71.056605177 Ry :2PP002: 2P* -61.839616251 Ry :2P 002: 2P -60.554581802 Ry :3S 002: 3S -7.072092722 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.098 0.000 0.000 -0.098 :1S 003: 1S -2844.579397967 Ry :2S 003: 2S -451.565407433 Ry :2PP003: 2P* -425.779450517 Ry :2P 003: 2P -395.414197982 Ry :3S 003: 3S -95.571043734 Ry :3PP003: 3P* -84.705045252 Ry :3P 003: 3P -78.786572041 Ry :3DD003: 3D* -59.764741036 Ry :3D 003: 3D -58.498589163 Ry :4S 003: 4S -18.275472853 Ry :4PP003: 4P* -14.278489917 Ry :4P 003: 4P -13.020523652 Ry :4DD003: 4D* -6.471627011 Ry :4D 003: 4D -6.253434126 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.526 25.388 15.072 0.227 :1S 004: 1S -36.471463350 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.606276 0.000000 19932.704208 19939.310484 :RTO002: 2 6.608583 0.000000 19932.710157 19939.318740 :RTO003: 3 491.461314 0.000000 537553.498861 538044.960175 :RTO004: 4 15.066042 0.000000 304.065059 319.131101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1074597 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3891257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.4006574 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7607229 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7606253 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98244 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1235586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4012948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4006269 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603396 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0105541 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014156 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002673 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0013740 :DIS : CHARGE DISTANCE ( 0.0105541 for atom 1 spin 1) 0.0020749 :BIG check (qbig,qrms,qtot) 0.352D-02 0.250D-02 0.207D-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 30.40592 DISTAN 0.0010723 :CHARG: CLM CHARGE TOTAL 2.61891 DISTAN 0.0020281 :REDuction and DMIX in Broyd: 1.0930 0.2000 :INFO : Dynamic rescale 0.623D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 1.5029 Expected 0.0942 Next 0.0567 All 1.6734 :INFO : Bounds 0.265D-01 0.200D+00 0.176D+01 0.265D-01 :DIRM : MEMORY 8/8 RESCALE 6.233 RED 1.503 PRED 0.094 NEXT 0.057 :INFO : DMIXM and Projections 0.265D-01 0.567D-01 :DIRP : |BROYD|= 0.924D-03 |PRATT|= 0.489D-03 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.415D-02 |PRATT|= 0.352D-02 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1235123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4011999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4005088 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603410 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590162 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.227694 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.019 0.000 0.000 0.019 partial forces :FOR004: 4.ATOM 9.441 -8.112 -4.830 -0.085 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.019 partial forces :FCA004: 4.ATOM -8.112 -4.830 -0.085 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.019000000 0.019000000 0.019000000 partial forces :FGL004: 4.ATOM 0.061534616 -9.598465384 9.281930767 partial forces ------- LaNiO3.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99352E-01 :EFG001: EFG = -0.09270 *10**21 V / m**2 V20 TOT/SRF= -0.08028 0.00327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04635 0.00000 0.00000 0.04635 0.00000 0.00000 0.00000 0.04635 0.00000 0.00000 0.04635 0.00000 0.00000 0.00000 -0.09270 0.00000 0.00000 -0.09270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98935E-01 :EFG002: EFG = -0.10789 *10**21 V / m**2 V20 TOT/SRF= -0.09343 0.00316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05394 0.00000 0.00000 0.05394 0.00000 0.00000 0.00000 0.05394 0.00000 0.00000 0.05394 0.00000 0.00000 0.00000 -0.10789 0.00000 0.00000 -0.10789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32779E+00 :EFG003: EFG = 4.21624 *10**21 V / m**2 V20 TOT/SRF= 3.65137 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10812 0.00000 0.00000 -2.10812 0.00000 0.00000 0.00000 -2.10812 0.00000 0.00000 -2.10812 0.00000 0.00000 0.00000 4.21624 0.00000 0.00000 4.21624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74613E+00 :EFG004: EFG = 10.83696 *10**21 V / m**2 V20 TOT/SRF= -0.13211 -0.04720 V22 TOT/SRF= -2.85521 -0.17988 V22M TOT/SRF= -4.94167 -0.31146 V21 TOT/SRF= -3.72532 -0.28024 V21M TOT/SRF= 6.45423 0.48546 -2.77893 -4.94167 -3.72532 10.83696 0.00000 0.00000 -4.94167 2.93148 6.45423 0.00000 -5.63094 0.00000 -3.72532 6.45423 -0.15255 0.00000 0.00000 -5.20602 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5877 0.7830 0.0006 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03921 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.069 0.000 0.000 0.069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.741 -33.288 -19.815 -0.357 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1875486E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1875486E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871680E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871680E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865671E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865671E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1630103E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1630103E-02 :DEN : DENSITY INTEGRALS = -16094.352064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38415 0.77771 -0.39356 v5,v5c,v5x 0.38371 0.77728 -0.39357 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1565389 -4.1565389 -4.1555767 -4.1555767 -4.1555218 :EIG00006: -4.1546201 -1.6229493 -1.6073113 -0.7127494 -0.6408626 :EIG00011: -0.6408626 -0.6276663 -0.6276663 -0.6272508 -0.4539591 :EIG00016: -0.4333981 -0.4333981 -0.4134578 -0.4051749 -0.4051749 :EIG00021: 0.1165062 0.2242017 0.2242017 0.3152055 0.3152055 :EIG00026: 0.3168489 0.3168489 0.3180274 0.3275043 0.4193052 :EIG00031: 0.4208412 0.4208412 0.4774820 0.4785772 0.4785772 :EIG00036: 0.4928078 0.4928078 0.5537248 0.5602303 0.5602303 :EIG00041: 0.5710784 0.5710784 0.5792793 0.5869680 0.5943289 :EIG00046: 0.5943289 0.8041966 0.8041966 0.9046032 0.9046032 :EIG00051: 0.9563431 0.9563431 0.9585352 0.9667635 0.9739706 :EIG00056: 0.9799305 0.9817112 0.9817112 0.9846354 0.9885118 :EIG00061: 0.9929381 0.9929381 1.0048339 1.0048339 1.0356464 :EIG00066: 1.0481813 1.0481813 1.1066199 1.1113445 1.1113445 :EIG00071: 1.1308537 1.2357527 1.2357527 1.3846517 1.5415637 :EIG00076: 1.7009752 1.7009752 1.7096356 1.7290285 1.7902598 :EIG00081: 1.7902598 1.8166471 1.8733742 1.9233485 1.9233485 :EIG00086: 2.0363556 2.0363556 2.0488915 2.0582228 2.0582228 :EIG00091: 2.0885661 2.2773429 2.2773429 2.3489500 2.3799518 :EIG00096: 2.3889152 2.3928530 2.3928530 2.4699340 2.4699340 :EIG00101: 2.6099674 2.6099674 2.6296988 2.6635317 2.7857151 :EIG00106: 2.7857151 2.8618786 2.8664688 2.8760239 2.8760239 :EIG00111: 2.9219949 2.9219949 2.9672381 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479773 0.514265 2.00000000 :BAN00037: 37 0.488516 0.521992 2.00000000 :BAN00038: 38 0.504579 0.553725 2.00000000 :BAN00039: 39 0.522367 0.561050 2.00000000 :BAN00040: 40 0.532350 0.561166 2.00000000 :BAN00041: 41 0.539997 0.572400 2.00000000 :BAN00042: 42 0.544788 0.577956 2.00000000 :BAN00043: 43 0.554730 0.583331 2.00000000 :BAN00044: 44 0.557804 0.586968 2.00000000 :BAN00045: 45 0.575217 0.669136 1.61699744 :BAN00046: 46 0.594329 0.684072 0.38300255 :BAN00047: 47 0.655960 0.804197 0.00000000 :BAN00048: 48 0.699872 0.804518 0.00000000 :BAN00049: 49 0.904603 0.951693 0.00000000 :BAN00050: 50 0.904603 0.952362 0.00000000 :BAN00051: 51 0.948571 0.956343 0.00000000 Energy to separate low and high energystates: 0.06651 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61094 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.398982 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1777 0.0145 2.0243 4.0502 0.0000 1.7584 2.9737 2.4456 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1401 0.0513 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1063 0.2463 0.1236 0.3985 7.1264 0.5183 0.0123 0.3900 :VZZ001: EFG INSIDE SPHERE 1 = 0.127620 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.402704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0746 7.1813 0.0145 2.0243 4.0503 0.0000 1.7612 2.9718 2.4483 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1410 0.0514 -0.5870 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2455 0.1236 0.3994 7.1299 0.5228 0.0123 0.3915 :VZZ002: EFG INSIDE SPHERE 2 = -0.128589 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762224 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2840 0.3741 0.1566 1.7588 3.5252 0.0000 0.0774 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9816 -0.4169 0.0149 -0.6099 0.0047 -0.5931 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: 0.0471 0.3349 0.3023 0.3841 0.3592 0.3570 0.1519 0.3763 :VZZ003: EFG INSIDE SPHERE 3 = 4.228405 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.761494 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7229 4.0037 0.0253 0.0068 1.3662 1.3022 1.3352 0.0052 0.0051 0.0055 0.0041 0.0055 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: 1.6880 -0.6308 0.0368 -0.5558 0.0045 -0.9741 0.0009 -1.7433 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: 0.0350 0.4298 3.9668 0.3724 0.0208 0.4962 0.0059 0.4695 QXX QXY QYY QZZ UP TO R :VZZ004: -2.60476 -4.59398 2.69497 -0.09021 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.002840 :SUM : SUM OF EIGENVALUES = -48.036469165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.605736075 = 46.8284674828 sum_i Sigma_oo(i)*n(i)/2= 175.213853904 *n/2= 177.589356505 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.663973141 = 46.8364211933 sum_i Sigma_oo(i)*n(i)/2= 175.279987136 *n/2= 177.669501471 :EORB -0.734188956438 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361071096 Ry :2S 001: 2S -71.055551831 Ry :2PP001: 2P* -61.838557253 Ry :2P 001: 2P -60.553523410 Ry :3S 001: 3S -7.071275850 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362249347 Ry :2S 002: 2S -71.056733314 Ry :2PP002: 2P* -61.839743066 Ry :2P 002: 2P -60.554708750 Ry :3S 002: 3S -7.072224065 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.059 0.000 0.000 -0.059 :1S 003: 1S -2844.579385185 Ry :2S 003: 2S -451.565394757 Ry :2PP003: 2P* -425.779437812 Ry :2P 003: 2P -395.414185287 Ry :3S 003: 3S -95.571031279 Ry :3PP003: 3P* -84.705032790 Ry :3P 003: 3P -78.786559582 Ry :3DD003: 3D* -59.764728556 Ry :3D 003: 3D -58.498576684 Ry :4S 003: 4S -18.275460012 Ry :4PP003: 4P* -14.278477036 Ry :4P 003: 4P -13.020510724 Ry :4DD003: 4D* -6.471613969 Ry :4D 003: 4D -6.253421066 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.381 25.256 15.009 0.241 :1S 004: 1S -36.471392152 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.608245 0.000000 19932.703828 19939.312073 :RTO002: 2 6.610595 0.000000 19932.710326 19939.320921 :RTO003: 3 491.462591 0.000000 537553.498911 538044.961502 :RTO004: 4 15.066624 0.000000 304.065023 319.131647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1076672 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3895150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3932389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7608542 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7614939 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98109 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1235123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4011999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4005088 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603410 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590162 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0100937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0061080 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003592 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0020596 :DIS : CHARGE DISTANCE ( 0.0100937 for atom 1 spin 1) 0.0029278 :BIG check (qbig,qrms,qtot) 0.336D-02 0.287D-02 0.293D-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 30.40542 DISTAN 0.0013839 :CHARG: CLM CHARGE TOTAL 2.61890 DISTAN 0.0022882 :REDuction and DMIX in Broyd: 1.0933 0.2000 :INFO : Dynamic rescale 0.619D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 1.2121 Expected 0.0567 Next 0.0504 All 1.1315 :INFO : Bounds 0.234D-01 0.200D+00 0.198D+01 0.234D-01 :DIRM : MEMORY 8/8 RESCALE 6.192 RED 1.212 PRED 0.057 NEXT 0.050 :INFO : DMIXM and Projections 0.234D-01 0.504D-01 :DIRP : |BROYD|= 0.433D-03 |PRATT|= 0.554D-03 ANGLE= 164.6 DEGREES :DIRB : |BROYD|= 0.237D-02 |PRATT|= 0.352D-02 ANGLE= 154.5 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1234801 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4013114 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4006742 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603350 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.228802 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.010 0.000 0.000 0.010 partial forces :FOR004: 4.ATOM 9.361 -8.032 -4.806 -0.116 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.010 partial forces :FCA004: 4.ATOM -8.032 -4.806 -0.116 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.010000000 0.010000000 0.010000000 partial forces :FGL004: 4.ATOM 0.052722638 -9.559277362 9.158554724 partial forces ------- LaNiO3.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99396E-01 :EFG001: EFG = -0.09704 *10**21 V / m**2 V20 TOT/SRF= -0.08404 0.00324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04852 0.00000 0.00000 0.04852 0.00000 0.00000 0.00000 0.04852 0.00000 0.00000 0.04852 0.00000 0.00000 0.00000 -0.09704 0.00000 0.00000 -0.09704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.99016E-01 :EFG002: EFG = -0.11112 *10**21 V / m**2 V20 TOT/SRF= -0.09623 0.00313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05556 0.00000 0.00000 0.05556 0.00000 0.00000 0.00000 0.05556 0.00000 0.00000 0.05556 0.00000 0.00000 0.00000 -0.11112 0.00000 0.00000 -0.11112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32777E+00 :EFG003: EFG = 4.21590 *10**21 V / m**2 V20 TOT/SRF= 3.65108 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10795 0.00000 0.00000 -2.10795 0.00000 0.00000 0.00000 -2.10795 0.00000 0.00000 -2.10795 0.00000 0.00000 0.00000 4.21590 0.00000 0.00000 4.21590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74612E+00 :EFG004: EFG = 10.83771 *10**21 V / m**2 V20 TOT/SRF= -0.13217 -0.04720 V22 TOT/SRF= -2.85515 -0.17984 V22M TOT/SRF= -4.94176 -0.31141 V21 TOT/SRF= -3.72577 -0.28021 V21M TOT/SRF= 6.45486 0.48540 -2.77884 -4.94176 -3.72577 10.83771 0.00000 0.00000 -4.94176 2.93146 6.45486 0.00000 -5.63095 0.00000 -3.72577 6.45486 -0.15261 0.00000 0.00000 -5.20675 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5877 0.7830 0.0006 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03914 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.058 0.000 0.000 0.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.790 -33.353 -19.801 -0.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1875753E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1875753E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871964E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871964E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865667E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865667E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1629680E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1629680E-02 :DEN : DENSITY INTEGRALS = -16094.358809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38416 0.77773 -0.39356 v5,v5c,v5x 0.38376 0.77734 -0.39358 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1563166 -4.1563166 -4.1554468 -4.1554468 -4.1552882 :EIG00006: -4.1544758 -1.6229660 -1.6073280 -0.7127680 -0.6408850 :EIG00011: -0.6408850 -0.6276866 -0.6276866 -0.6272732 -0.4539742 :EIG00016: -0.4334144 -0.4334144 -0.4134730 -0.4051914 -0.4051914 :EIG00021: 0.1165105 0.2242753 0.2242753 0.3152622 0.3152622 :EIG00026: 0.3168425 0.3168425 0.3180906 0.3274954 0.4194558 :EIG00031: 0.4209825 0.4209825 0.4774566 0.4786999 0.4786999 :EIG00036: 0.4927973 0.4927973 0.5537027 0.5602204 0.5602204 :EIG00041: 0.5710617 0.5710617 0.5792556 0.5870470 0.5944000 :EIG00046: 0.5944000 0.8042662 0.8042662 0.9045870 0.9045870 :EIG00051: 0.9563243 0.9563243 0.9585167 0.9667449 0.9739533 :EIG00056: 0.9799124 0.9816918 0.9816918 0.9846158 0.9884924 :EIG00061: 0.9929185 0.9929185 1.0048139 1.0048139 1.0356321 :EIG00066: 1.0481677 1.0481677 1.1066150 1.1113362 1.1113362 :EIG00071: 1.1308500 1.2357372 1.2357372 1.3846762 1.5415539 :EIG00076: 1.7009971 1.7009971 1.7096468 1.7290484 1.7902409 :EIG00081: 1.7902409 1.8166293 1.8733724 1.9233434 1.9233434 :EIG00086: 2.0363522 2.0363522 2.0489072 2.0582432 2.0582432 :EIG00091: 2.0885715 2.2773321 2.2773321 2.3489550 2.3799373 :EIG00096: 2.3889132 2.3928548 2.3928548 2.4699229 2.4699229 :EIG00101: 2.6099767 2.6099767 2.6297134 2.6635403 2.7857080 :EIG00106: 2.7857080 2.8618695 2.8664621 2.8760119 2.8760119 :EIG00111: 2.9219815 2.9219815 2.9672249 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479785 0.514286 2.00000000 :BAN00037: 37 0.488526 0.522061 2.00000000 :BAN00038: 38 0.504573 0.553703 2.00000000 :BAN00039: 39 0.522433 0.561028 2.00000000 :BAN00040: 40 0.532361 0.561159 2.00000000 :BAN00041: 41 0.540042 0.572385 2.00000000 :BAN00042: 42 0.544848 0.577978 2.00000000 :BAN00043: 43 0.554777 0.583345 2.00000000 :BAN00044: 44 0.557865 0.587047 2.00000000 :BAN00045: 45 0.575263 0.669201 1.61708730 :BAN00046: 46 0.594400 0.684138 0.38291270 :BAN00047: 47 0.656040 0.804266 0.00000000 :BAN00048: 48 0.699943 0.804587 0.00000000 :BAN00049: 49 0.904587 0.951675 0.00000000 :BAN00050: 50 0.904587 0.952344 0.00000000 :BAN00051: 51 0.948552 0.956324 0.00000000 Energy to separate low and high energystates: 0.06651 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61100 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69190 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.393760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1726 0.0145 2.0243 4.0502 0.0000 1.7590 2.9709 2.4427 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1400 0.0513 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2458 0.1236 0.3994 7.1213 0.5226 0.0123 0.3914 :VZZ001: EFG INSIDE SPHERE 1 = 0.047008 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.405571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0746 7.1842 0.0145 2.0243 4.0503 0.0000 1.7644 2.9739 2.4459 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1408 0.0514 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2458 0.1236 0.3994 7.1329 0.5179 0.0123 0.3905 :VZZ002: EFG INSIDE SPHERE 2 = -0.125341 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762284 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2840 0.3741 0.1566 1.7588 3.5252 0.0000 0.0774 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9817 -0.4169 0.0149 -0.6100 0.0047 -0.5931 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: 0.0471 0.3358 0.3023 0.3838 0.3592 0.3574 0.1519 0.3765 :VZZ003: EFG INSIDE SPHERE 3 = 4.229003 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.761891 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7229 4.0041 0.0253 0.0068 1.3664 1.3024 1.3354 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6880 -0.6308 0.0368 -0.5558 0.0045 -0.9742 0.0009 -1.7433 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: 0.0349 0.4298 3.9673 0.3726 0.0208 0.4960 0.0059 0.4692 QXX QXY QYY QZZ UP TO R :VZZ004: -2.60403 -4.58970 2.69485 -0.09082 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.003485 :SUM : SUM OF EIGENVALUES = -48.032885973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.656232764 = 46.835726825 sum_i Sigma_oo(i)*n(i)/2= 175.269302508 *n/2= 177.626904357 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.722390083 = 46.8438704076 sum_i Sigma_oo(i)*n(i)/2= 175.335810582 *n/2= 177.720511787 :EORB -0.732692857471 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.360883989 Ry :2S 001: 2S -71.055368036 Ry :2PP001: 2P* -61.838372299 Ry :2P 001: 2P -60.553338583 Ry :3S 001: 3S -7.071137825 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.361928394 Ry :2S 002: 2S -71.056418474 Ry :2PP002: 2P* -61.839426093 Ry :2P 002: 2P -60.554392009 Ry :3S 002: 3S -7.071990009 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.050 0.000 0.000 -0.050 :1S 003: 1S -2844.579404828 Ry :2S 003: 2S -451.565414364 Ry :2PP003: 2P* -425.779457429 Ry :2P 003: 2P -395.414204901 Ry :3S 003: 3S -95.571050713 Ry :3PP003: 3P* -84.705052234 Ry :3P 003: 3P -78.786579010 Ry :3DD003: 3D* -59.764748019 Ry :3D 003: 3D -58.498596143 Ry :4S 003: 4S -18.275478778 Ry :4PP003: 4P* -14.278495756 Ry :4P 003: 4P -13.020529387 Ry :4DD003: 4D* -6.471632499 Ry :4D 003: 4D -6.253439576 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.423 25.300 15.019 0.231 :1S 004: 1S -36.471452445 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.605814 0.000000 19932.702545 19939.308359 :RTO002: 2 6.608827 0.000000 19932.708140 19939.316968 :RTO003: 3 491.462514 0.000000 537553.499039 538044.961553 :RTO004: 4 15.066104 0.000000 304.065054 319.131158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1081643 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3842926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3961054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7609142 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7618910 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98174 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1234801 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4013114 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4006742 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603350 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0148188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004030 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0024252 :DIS : CHARGE DISTANCE ( 0.0148188 for atom 1 spin 1) 0.0034006 :BIG check (qbig,qrms,qtot) 0.494D-02 0.367D-02 0.340D-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 30.40560 DISTAN 0.0013087 :CHARG: CLM CHARGE TOTAL 2.61891 DISTAN 0.0026865 :REDuction and DMIX in Broyd: 1.0902 0.2000 :INFO : Dynamic rescale 0.620D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.0660 Expected 0.0504 Next 0.0493 All 1.1689 :INFO : Bounds 0.200D-01 0.200D+00 0.203D+01 0.200D-01 :DIRM : MEMORY 8/8 RESCALE 6.199 RED 1.066 PRED 0.050 NEXT 0.049 :INFO : DMIXM and Projections 0.200D-01 0.493D-01 :DIRP : |BROYD|= 0.498D-03 |PRATT|= 0.449D-03 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.267D-02 |PRATT|= 0.352D-02 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.020 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1235107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4010973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4006538 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603564 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.227185 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.008 0.000 0.000 0.008 partial forces :FOR004: 4.ATOM 9.366 -8.053 -4.782 -0.094 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.008 partial forces :FCA004: 4.ATOM -8.053 -4.782 -0.094 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.008000000 0.008000000 0.008000000 partial forces :FGL004: 4.ATOM 0.038598282 -9.525401718 9.204803436 partial forces ------- LaNiO3.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99266E-01 :EFG001: EFG = -0.09807 *10**21 V / m**2 V20 TOT/SRF= -0.08493 0.00323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04903 0.00000 0.00000 0.04903 0.00000 0.00000 0.00000 0.04903 0.00000 0.00000 0.04903 0.00000 0.00000 0.00000 -0.09807 0.00000 0.00000 -0.09807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.99035E-01 :EFG002: EFG = -0.11063 *10**21 V / m**2 V20 TOT/SRF= -0.09581 0.00314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11063 0.00000 0.00000 -0.11063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32779E+00 :EFG003: EFG = 4.21613 *10**21 V / m**2 V20 TOT/SRF= 3.65127 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10806 0.00000 0.00000 -2.10806 0.00000 0.00000 0.00000 -2.10806 0.00000 0.00000 -2.10806 0.00000 0.00000 0.00000 4.21613 0.00000 0.00000 4.21613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74613E+00 :EFG004: EFG = 10.83714 *10**21 V / m**2 V20 TOT/SRF= -0.13230 -0.04720 V22 TOT/SRF= -2.85510 -0.17985 V22M TOT/SRF= -4.94155 -0.31145 V21 TOT/SRF= -3.72551 -0.28025 V21M TOT/SRF= 6.45447 0.48544 -2.77872 -4.94155 -3.72551 10.83714 0.00000 0.00000 -4.94155 2.93149 6.45447 0.00000 -5.63067 0.00000 -3.72551 6.45447 -0.15277 0.00000 0.00000 -5.20646 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5877 0.7830 0.0006 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03914 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.034 0.000 0.000 0.034 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.831 -33.474 -19.681 -0.209 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1875230E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1875230E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871817E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871817E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865658E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865658E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1629903E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1629903E-02 :DEN : DENSITY INTEGRALS = -16094.354535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38406 0.77762 -0.39356 v5,v5c,v5x 0.38381 0.77739 -0.39358 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1563063 -4.1563063 -4.1557574 -4.1557574 -4.1552778 :EIG00006: -4.1547844 -1.6229437 -1.6073054 -0.7127586 -0.6408725 :EIG00011: -0.6408725 -0.6276748 -0.6276748 -0.6272611 -0.4539553 :EIG00016: -0.4333966 -0.4333966 -0.4134534 -0.4051718 -0.4051718 :EIG00021: 0.1165019 0.2242110 0.2242110 0.3152121 0.3152121 :EIG00026: 0.3168426 0.3168426 0.3180388 0.3274984 0.4193347 :EIG00031: 0.4208613 0.4208613 0.4774717 0.4785972 0.4785972 :EIG00036: 0.4928010 0.4928010 0.5537152 0.5602231 0.5602231 :EIG00041: 0.5710690 0.5710690 0.5792686 0.5869814 0.5943358 :EIG00046: 0.5943358 0.8042046 0.8042046 0.9046039 0.9046039 :EIG00051: 0.9563521 0.9563521 0.9585444 0.9667731 0.9739774 :EIG00056: 0.9799377 0.9817201 0.9817201 0.9846448 0.9885201 :EIG00061: 0.9929461 0.9929461 1.0048414 1.0048414 1.0356508 :EIG00066: 1.0481817 1.0481817 1.1066199 1.1113461 1.1113461 :EIG00071: 1.1308542 1.2357550 1.2357550 1.3846547 1.5415631 :EIG00076: 1.7009765 1.7009765 1.7096329 1.7290320 1.7902561 :EIG00081: 1.7902561 1.8166435 1.8733715 1.9233436 1.9233436 :EIG00086: 2.0363538 2.0363538 2.0488935 2.0582245 2.0582245 :EIG00091: 2.0885658 2.2773435 2.2773435 2.3489534 2.3799481 :EIG00096: 2.3889164 2.3928540 2.3928540 2.4699305 2.4699305 :EIG00101: 2.6099678 2.6099678 2.6297029 2.6635340 2.7857146 :EIG00106: 2.7857146 2.8618784 2.8664685 2.8760239 2.8760239 :EIG00111: 2.9219924 2.9219924 2.9672369 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479782 0.514251 2.00000000 :BAN00037: 37 0.488513 0.522005 2.00000000 :BAN00038: 38 0.504568 0.553715 2.00000000 :BAN00039: 39 0.522370 0.561040 2.00000000 :BAN00040: 40 0.532345 0.561159 2.00000000 :BAN00041: 41 0.540011 0.572392 2.00000000 :BAN00042: 42 0.544796 0.577954 2.00000000 :BAN00043: 43 0.554733 0.583327 2.00000000 :BAN00044: 44 0.557808 0.586981 2.00000000 :BAN00045: 45 0.575218 0.669144 1.61701214 :BAN00046: 46 0.594336 0.684081 0.38298785 :BAN00047: 47 0.655961 0.804205 0.00000000 :BAN00048: 48 0.699880 0.804526 0.00000000 :BAN00049: 49 0.904604 0.951701 0.00000000 :BAN00050: 50 0.904604 0.952369 0.00000000 :BAN00051: 51 0.948579 0.956352 0.00000000 Energy to separate low and high energystates: 0.06650 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61094 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69158 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.398309 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1771 0.0145 2.0243 4.0502 0.0000 1.7625 2.9707 2.4439 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1403 0.0513 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2457 0.1236 0.3992 7.1258 0.5231 0.0123 0.3915 :VZZ001: EFG INSIDE SPHERE 1 = -0.143314 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.403277 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1299 6.0746 7.1820 0.0145 2.0243 4.0503 0.0000 1.7619 2.9750 2.4450 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1408 0.0514 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2459 0.1236 0.3987 7.1306 0.5171 0.0123 0.3904 :VZZ002: EFG INSIDE SPHERE 2 = 0.049171 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2840 0.3741 0.1566 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9816 -0.4169 0.0149 -0.6099 0.0047 -0.5931 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: 0.0471 0.3368 0.3023 0.3842 0.3592 0.3573 0.1519 0.3763 :VZZ003: EFG INSIDE SPHERE 3 = 4.227387 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.761548 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0038 0.0253 0.0068 1.3662 1.3023 1.3353 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6880 -0.6308 0.0368 -0.5558 0.0045 -0.9741 0.0009 -1.7433 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: 0.0349 0.4296 3.9670 0.3726 0.0208 0.4958 0.0059 0.4692 QXX QXY QYY QZZ UP TO R :VZZ004: -2.60267 -4.58965 2.69441 -0.09174 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.003685 :SUM : SUM OF EIGENVALUES = -48.036601834 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.733575631 = 46.8443777167 sum_i Sigma_oo(i)*n(i)/2= 175.345170405 *n/2= 177.754621442 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.776394745 = 46.8507759329 sum_i Sigma_oo(i)*n(i)/2= 175.393687724 *n/2= 177.799998001 :EORB -0.738268154067 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361321023 Ry :2S 001: 2S -71.055797769 Ry :2PP001: 2P* -61.838804760 Ry :2P 001: 2P -60.553770747 Ry :3S 001: 3S -7.071463112 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.361891372 Ry :2S 002: 2S -71.056389949 Ry :2PP002: 2P* -61.839396285 Ry :2P 002: 2P -60.554362331 Ry :3S 002: 3S -7.071973399 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.031 0.000 0.000 -0.031 :1S 003: 1S -2844.579371138 Ry :2S 003: 2S -451.565380498 Ry :2PP003: 2P* -425.779423595 Ry :2P 003: 2P -395.414171055 Ry :3S 003: 3S -95.571016958 Ry :3PP003: 3P* -84.705018463 Ry :3P 003: 3P -78.786545278 Ry :3DD003: 3D* -59.764714221 Ry :3D 003: 3D -58.498562354 Ry :4S 003: 4S -18.275447608 Ry :4PP003: 4P* -14.278464790 Ry :4P 003: 4P -13.020498671 Ry :4DD003: 4D* -6.471602377 Ry :4D 003: 4D -6.253409545 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.433 25.327 14.992 0.205 :1S 004: 1S -36.471418086 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.605326 0.000000 19932.705353 19939.310679 :RTO002: 2 6.608368 0.000000 19932.707861 19939.316229 :RTO003: 3 491.461550 0.000000 537553.498589 538044.960139 :RTO004: 4 15.065575 0.000000 304.065036 319.130611 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1082239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3888428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3938119 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7608852 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7615481 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98194 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1235107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4010973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4006538 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603564 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0105561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0058152 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003693 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0021136 :DIS : CHARGE DISTANCE ( 0.0105561 for atom 1 spin 1) 0.0029792 :BIG check (qbig,qrms,qtot) 0.352D-02 0.294D-02 0.298D-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 30.40519 DISTAN 0.0011791 :CHARG: CLM CHARGE TOTAL 2.61890 DISTAN 0.0021647 :REDuction and DMIX in Broyd: 1.0930 0.2000 :INFO : Dynamic rescale 0.630D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.8547 Expected 0.0493 Next 0.0508 All 0.8075 :INFO : Bounds 0.248D-01 0.200D+00 0.197D+01 0.248D-01 :DIRM : MEMORY 8/8 RESCALE 6.295 RED 0.855 PRED 0.049 NEXT 0.051 :INFO : DMIXM and Projections 0.248D-01 0.508D-01 :DIRP : |BROYD|= 0.126D-02 |PRATT|= 0.509D-03 ANGLE= 145.1 DEGREES :DIRB : |BROYD|= 0.578D-02 |PRATT|= 0.352D-02 ANGLE= 133.0 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1235349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4014148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4007278 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603305 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.233437 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.003 0.000 0.000 0.003 partial forces :FOR004: 4.ATOM 9.400 -8.147 -4.689 -0.004 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.003 partial forces :FCA004: 4.ATOM -8.147 -4.689 -0.004 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.003000000 0.003000000 0.003000000 partial forces :FGL004: 4.ATOM -0.018672643 -9.396672643 9.403345286 partial forces ------- LaNiO3.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99468E-01 :EFG001: EFG = -0.12181 *10**21 V / m**2 V20 TOT/SRF= -0.10549 0.00305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06091 0.00000 0.00000 0.06091 0.00000 0.00000 0.00000 0.06091 0.00000 0.00000 0.06091 0.00000 0.00000 0.00000 -0.12181 0.00000 0.00000 -0.12181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.99053E-01 :EFG002: EFG = -0.10841 *10**21 V / m**2 V20 TOT/SRF= -0.09389 0.00315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05421 0.00000 0.00000 0.05421 0.00000 0.00000 0.00000 0.05421 0.00000 0.00000 0.05421 0.00000 0.00000 0.00000 -0.10841 0.00000 0.00000 -0.10841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32776E+00 :EFG003: EFG = 4.21505 *10**21 V / m**2 V20 TOT/SRF= 3.65034 0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10752 0.00000 0.00000 -2.10752 0.00000 0.00000 0.00000 -2.10752 0.00000 0.00000 -2.10752 0.00000 0.00000 0.00000 4.21505 0.00000 0.00000 4.21505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74612E+00 :EFG004: EFG = 10.83704 *10**21 V / m**2 V20 TOT/SRF= -0.13232 -0.04719 V22 TOT/SRF= -2.85411 -0.17981 V22M TOT/SRF= -4.94084 -0.31135 V21 TOT/SRF= -3.72618 -0.28019 V21M TOT/SRF= 6.45490 0.48535 -2.77772 -4.94084 -3.72618 10.83704 0.00000 0.00000 -4.94084 2.93050 6.45490 0.00000 -5.62956 0.00000 -3.72618 6.45490 -0.15278 0.00000 0.00000 -5.20748 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5878 0.7831 0.0007 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03895 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.170 0.000 0.000 0.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.993 -33.515 -19.927 -0.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876274E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876274E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872613E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872613E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865658E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865658E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628654E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628654E-02 :DEN : DENSITY INTEGRALS = -16094.358777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38421 0.77778 -0.39357 v5,v5c,v5x 0.38376 0.77734 -0.39358 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1562792 -4.1562792 -4.1553746 -4.1553746 -4.1552569 :EIG00006: -4.1543226 -1.6229784 -1.6073404 -0.7127850 -0.6409047 :EIG00011: -0.6409047 -0.6277048 -0.6277048 -0.6272931 -0.4539852 :EIG00016: -0.4334284 -0.4334284 -0.4134839 -0.4052046 -0.4052046 :EIG00021: 0.1165115 0.2243015 0.2243015 0.3152781 0.3152781 :EIG00026: 0.3168333 0.3168333 0.3181191 0.3274883 0.4195307 :EIG00031: 0.4210326 0.4210326 0.4774329 0.4787439 0.4787439 :EIG00036: 0.4927824 0.4927824 0.5536811 0.5602038 0.5602038 :EIG00041: 0.5710426 0.5710426 0.5792337 0.5870804 0.5944160 :EIG00046: 0.5944160 0.8042841 0.8042841 0.9045740 0.9045740 :EIG00051: 0.9563109 0.9563109 0.9585035 0.9667321 0.9739405 :EIG00056: 0.9798991 0.9816780 0.9816780 0.9846019 0.9884780 :EIG00061: 0.9929043 0.9929043 1.0047994 1.0047994 1.0356227 :EIG00066: 1.0481565 1.0481565 1.1066093 1.1113267 1.1113267 :EIG00071: 1.1308448 1.2357250 1.2357250 1.3846886 1.5415462 :EIG00076: 1.7010070 1.7010070 1.7096506 1.7290629 1.7902245 :EIG00081: 1.7902245 1.8166137 1.8733715 1.9233344 1.9233344 :EIG00086: 2.0363490 2.0363490 2.0489145 2.0582492 2.0582492 :EIG00091: 2.0885723 2.2773226 2.2773226 2.3489573 2.3799239 :EIG00096: 2.3889125 2.3928508 2.3928508 2.4699121 2.4699121 :EIG00101: 2.6099776 2.6099776 2.6297206 2.6635450 2.7857009 :EIG00106: 2.7857009 2.8618614 2.8664563 2.8760020 2.8760020 :EIG00111: 2.9219693 2.9219693 2.9672133 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479775 0.514285 2.00000000 :BAN00037: 37 0.488520 0.522088 2.00000000 :BAN00038: 38 0.504562 0.553681 2.00000000 :BAN00039: 39 0.522454 0.561007 2.00000000 :BAN00040: 40 0.532355 0.561144 2.00000000 :BAN00041: 41 0.540048 0.572366 2.00000000 :BAN00042: 42 0.544863 0.577976 2.00000000 :BAN00043: 43 0.554788 0.583339 2.00000000 :BAN00044: 44 0.557880 0.587080 2.00000000 :BAN00045: 45 0.575277 0.669218 1.61711626 :BAN00046: 46 0.594416 0.684155 0.38288374 :BAN00047: 47 0.656067 0.804284 0.00000000 :BAN00048: 48 0.699963 0.804605 0.00000000 :BAN00049: 49 0.904574 0.951662 0.00000000 :BAN00050: 50 0.904574 0.952331 0.00000000 :BAN00051: 51 0.948539 0.956311 0.00000000 Energy to separate low and high energystates: 0.06651 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61101 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69187 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.400205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1790 0.0145 2.0243 4.0502 0.0000 1.7601 2.9734 2.4455 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1399 0.0513 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2458 0.1236 0.3984 7.1277 0.5186 0.0123 0.3912 :VZZ001: EFG INSIDE SPHERE 1 = 0.047489 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.397966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0746 7.1766 0.0145 2.0243 4.0503 0.0000 1.7611 2.9715 2.4440 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1407 0.0514 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2458 0.1236 0.3985 7.1252 0.5223 0.0123 0.3904 :VZZ002: EFG INSIDE SPHERE 2 = -0.040585 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762278 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2840 0.3741 0.1566 1.7588 3.5252 0.0000 0.0774 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9817 -0.4169 0.0149 -0.6100 0.0047 -0.5931 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: 0.0471 0.3369 0.3023 0.3848 0.3592 0.3571 0.1519 0.3762 :VZZ003: EFG INSIDE SPHERE 3 = 4.229620 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.762045 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7229 4.0043 0.0253 0.0068 1.3664 1.3025 1.3354 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6880 -0.6309 0.0368 -0.5558 0.0045 -0.9742 0.0009 -1.7433 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: 0.0349 0.4298 3.9674 0.3725 0.0208 0.4963 0.0059 0.4695 QXX QXY QYY QZZ UP TO R :VZZ004: -2.60247 -4.58994 2.69306 -0.09059 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.003087 :SUM : SUM OF EIGENVALUES = -48.032429587 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.671183063 = 46.8372076953 sum_i Sigma_oo(i)*n(i)/2= 175.285367884 *n/2= 177.770427606 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.745379814 = 46.8470007016 sum_i Sigma_oo(i)*n(i)/2= 175.362409634 *n/2= 177.742369751 :EORB -0.74205961234 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.360818778 Ry :2S 001: 2S -71.055290771 Ry :2PP001: 2P* -61.838297175 Ry :2P 001: 2P -60.553263239 Ry :3S 001: 3S -7.071036791 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.361938326 Ry :2S 002: 2S -71.056416876 Ry :2PP002: 2P* -61.839426633 Ry :2P 002: 2P -60.554392328 Ry :3S 002: 3S -7.071955477 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.142 0.000 0.000 -0.142 :1S 003: 1S -2844.579417576 Ry :2S 003: 2S -451.565427011 Ry :2PP003: 2P* -425.779470107 Ry :2P 003: 2P -395.414217568 Ry :3S 003: 3S -95.571063059 Ry :3PP003: 3P* -84.705064592 Ry :3P 003: 3P -78.786591358 Ry :3DD003: 3D* -59.764760405 Ry :3D 003: 3D -58.498608525 Ry :4S 003: 4S -18.275491111 Ry :4PP003: 4P* -14.278508101 Ry :4P 003: 4P -13.020541744 Ry :4DD003: 4D* -6.471644890 Ry :4D 003: 4D -6.253451971 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.550 25.411 15.081 0.219 :1S 004: 1S -36.471506378 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.604696 0.000000 19932.702877 19939.307573 :RTO002: 2 6.610005 0.000000 19932.708784 19939.318788 :RTO003: 3 491.462492 0.000000 537553.499062 538044.961554 :RTO004: 4 15.066362 0.000000 304.065080 319.131442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1080163 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3907377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3885004 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7609082 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7620448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98134 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1235349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4014148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4007278 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603305 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7589436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0091877 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0104925 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004019 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0025845 :DIS : CHARGE DISTANCE ( 0.0104925 for atom 2 spin 1) 0.0035991 :BIG check (qbig,qrms,qtot) 0.350D-02 0.343D-02 0.360D-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 30.40609 DISTAN 0.0014105 :CHARG: CLM CHARGE TOTAL 2.61891 DISTAN 0.0025254 :REDuction and DMIX in Broyd: 1.0928 0.2000 :INFO : Dynamic rescale 0.625D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.1816 Expected 0.0508 Next 0.0993 All 1.1673 :INFO : Bounds 0.213D-01 0.200D+00 0.101D+01 0.213D-01 :DIRM : MEMORY 8/8 RESCALE 6.251 RED 1.182 PRED 0.051 NEXT 0.099 :INFO : DMIXM and Projections 0.213D-01 0.993D-01 :DIRP : |BROYD|= 0.457D-02 |PRATT|= 0.518D-03 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.205D-01 |PRATT|= 0.352D-02 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1234153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4007122 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4001588 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603781 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7591596 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.236867 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.028 0.000 0.000 0.028 partial forces :FOR004: 4.ATOM 9.443 -8.104 -4.846 -0.087 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.028 partial forces :FCA004: 4.ATOM -8.104 -4.846 -0.087 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.028000000 0.028000000 0.028000000 partial forces :FGL004: 4.ATOM 0.080153418 -9.611846582 9.270693163 partial forces ------- LaNiO3.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99049E-01 :EFG001: EFG = -0.01364 *10**21 V / m**2 V20 TOT/SRF= -0.01181 0.00387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00682 0.00000 0.00000 0.00682 0.00000 0.00000 0.00000 0.00682 0.00000 0.00000 0.00682 0.00000 0.00000 0.00000 -0.01364 0.00000 0.00000 -0.01364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98730E-01 :EFG002: EFG = -0.10034 *10**21 V / m**2 V20 TOT/SRF= -0.08689 0.00323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05017 0.00000 0.00000 0.05017 0.00000 0.00000 0.00000 0.05017 0.00000 0.00000 0.05017 0.00000 0.00000 0.00000 -0.10034 0.00000 0.00000 -0.10034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32785E+00 :EFG003: EFG = 4.21950 *10**21 V / m**2 V20 TOT/SRF= 3.65420 0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10975 0.00000 0.00000 -2.10975 0.00000 0.00000 0.00000 -2.10975 0.00000 0.00000 -2.10975 0.00000 0.00000 0.00000 4.21950 0.00000 0.00000 4.21950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74615E+00 :EFG004: EFG = 10.83875 *10**21 V / m**2 V20 TOT/SRF= -0.13171 -0.04723 V22 TOT/SRF= -2.85843 -0.18002 V22M TOT/SRF= -4.94485 -0.31171 V21 TOT/SRF= -3.72394 -0.28037 V21M TOT/SRF= 6.45356 0.48569 -2.78238 -4.94485 -3.72394 10.83875 0.00000 0.00000 -4.94485 2.93447 6.45356 0.00000 -5.63554 0.00000 -3.72394 6.45356 -0.15209 0.00000 0.00000 -5.20321 MAIN DIRECTIONS OF THE EFG -0.5770 1.0000 0.3383 1.0000 0.5767 -0.5875 0.7827 0.0004 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03989 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.189 0.000 0.000 -0.189 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.073 -32.758 -19.400 -0.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1873075E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1873075E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1869205E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1869205E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865679E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865679E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1634002E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1634002E-02 :DEN : DENSITY INTEGRALS = -16094.345918 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84435 0.00000 -0.84435 v5,v5c,v5x -0.84435 0.00000 -0.84435 :VZERY:v0,v0c,v0x -0.84435 0.00000 -0.84435 v5,v5c,v5x -0.84435 0.00000 -0.84435 :VZERX:v0,v0c,v0x 0.38398 0.77752 -0.39354 v5,v5c,v5x 0.38366 0.77722 -0.39356 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6530 E(BOTTOM)= -2.164 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1568562 -4.1568562 -4.1560134 -4.1560134 -4.1558734 :EIG00006: -4.1553156 -1.6228790 -1.6072404 -0.7126803 -0.6407804 :EIG00011: -0.6407804 -0.6275903 -0.6275903 -0.6271690 -0.4538976 :EIG00016: -0.4333274 -0.4333274 -0.4133957 -0.4051045 -0.4051045 :EIG00021: 0.1164915 0.2240276 0.2240276 0.3150857 0.3150857 :EIG00026: 0.3168806 0.3168806 0.3178566 0.3275304 0.4188829 :EIG00031: 0.4205165 0.4205165 0.4775813 0.4782909 0.4782909 :EIG00036: 0.4928629 0.4928629 0.5538130 0.5602892 0.5602892 :EIG00041: 0.5711519 0.5711519 0.5793693 0.5867630 0.5941929 :EIG00046: 0.5941929 0.8040538 0.8040538 0.9046698 0.9046698 :EIG00051: 0.9564230 0.9564230 0.9586141 0.9668420 0.9740440 :EIG00056: 0.9800073 0.9817934 0.9817934 0.9847186 0.9885953 :EIG00061: 0.9930205 0.9930205 1.0049170 1.0049170 1.0357014 :EIG00066: 1.0482378 1.0482378 1.1066449 1.1113904 1.1113904 :EIG00071: 1.1308771 1.2358177 1.2358177 1.3845825 1.5416026 :EIG00076: 1.7009169 1.7009169 1.7096033 1.7289556 1.7903352 :EIG00081: 1.7903352 1.8167184 1.8733737 1.9233800 1.9233800 :EIG00086: 2.0363693 2.0363693 2.0488486 2.0581797 2.0581797 :EIG00091: 2.0885564 2.2773907 2.2773907 2.3489386 2.3800118 :EIG00096: 2.3889223 2.3928667 2.3928667 2.4699809 2.4699809 :EIG00101: 2.6099539 2.6099539 2.6296613 2.6635061 2.7857483 :EIG00106: 2.7857483 2.8619185 2.8664964 2.8760739 2.8760739 :EIG00111: 2.9220513 2.9220513 2.9672937 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479790 0.514230 2.00000000 :BAN00037: 37 0.488519 0.521821 2.00000000 :BAN00038: 38 0.504614 0.553813 2.00000000 :BAN00039: 39 0.522220 0.561137 2.00000000 :BAN00040: 40 0.532352 0.561218 2.00000000 :BAN00041: 41 0.539926 0.572471 2.00000000 :BAN00042: 42 0.544668 0.577933 2.00000000 :BAN00043: 43 0.554633 0.583327 2.00000000 :BAN00044: 44 0.557682 0.586763 2.00000000 :BAN00045: 45 0.575112 0.669000 1.61680477 :BAN00046: 46 0.594193 0.683938 0.38319523 :BAN00047: 47 0.655776 0.804054 0.00000000 :BAN00048: 48 0.699723 0.804376 0.00000000 :BAN00049: 49 0.904670 0.951770 0.00000000 :BAN00050: 50 0.904670 0.952437 0.00000000 :BAN00051: 51 0.948649 0.956423 0.00000000 Energy to separate low and high energystates: 0.06649 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61082 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.405567 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1844 0.0145 2.0243 4.0502 0.0000 1.7614 2.9758 2.4472 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6689 5.9510 -4.1406 0.0514 -0.5870 0.0022 -0.5897 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2459 0.1236 0.3988 7.1330 0.5189 0.0123 0.3914 :VZZ001: EFG INSIDE SPHERE 1 = 0.043668 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.403467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0746 7.1821 0.0145 2.0243 4.0503 0.0000 1.7637 2.9745 2.4440 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6689 5.9510 -4.1413 0.0514 -0.5870 0.0022 -0.5897 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2458 0.1236 0.3983 7.1307 0.5196 0.0123 0.3911 :VZZ002: EFG INSIDE SPHERE 2 = -0.026615 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762282 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3741 0.1566 1.7588 3.5252 0.0000 0.0774 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6061 4.9816 -0.4168 0.0149 -0.6099 0.0047 -0.5930 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: 0.0471 0.3381 0.3023 0.3851 0.3593 0.3577 0.1519 0.3764 :VZZ003: EFG INSIDE SPHERE 3 = 4.227604 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.760333 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0027 0.0253 0.0068 1.3660 1.3018 1.3349 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6879 -0.6307 0.0368 -0.5557 0.0045 -0.9740 0.0009 -1.7433 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: 0.0349 0.4296 3.9658 0.3727 0.0207 0.4955 0.0059 0.4683 QXX QXY QYY QZZ UP TO R :VZZ004: -2.61218 -4.60589 2.70440 -0.09222 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004311 :SUM : SUM OF EIGENVALUES = -48.045237798 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.723611502 = 46.8427102003 sum_i Sigma_oo(i)*n(i)/2= 175.333638938 *n/2= 177.794947439 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.756783807 = 46.8485215312 sum_i Sigma_oo(i)*n(i)/2= 175.373041238 *n/2= 177.867999984 :EORB -0.748403841981 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361574491 Ry :2S 001: 2S -71.056087057 Ry :2PP001: 2P* -61.839087803 Ry :2P 001: 2P -60.554054427 Ry :3S 001: 3S -7.071811822 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362481778 Ry :2S 002: 2S -71.057009367 Ry :2PP002: 2P* -61.840012232 Ry :2P 002: 2P -60.554978617 Ry :3S 002: 3S -7.072555680 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.150 0.000 0.000 0.150 :1S 003: 1S -2844.579301603 Ry :2S 003: 2S -451.565311320 Ry :2PP003: 2P* -425.779354310 Ry :2P 003: 2P -395.414101807 Ry :3S 003: 3S -95.570948874 Ry :3PP003: 3P* -84.704950328 Ry :3P 003: 3P -78.786477193 Ry :3DD003: 3D* -59.764645982 Ry :3D 003: 3D -58.498494133 Ry :4S 003: 4S -18.275380286 Ry :4PP003: 4P* -14.278397482 Ry :4P 003: 4P -13.020431389 Ry :4DD003: 4D* -6.471535142 Ry :4D 003: 4D -6.253342318 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 28.939 24.877 14.783 0.264 :1S 004: 1S -36.471169401 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.605117 0.000000 19932.704810 19939.309927 :RTO002: 2 6.610004 0.000000 19932.709708 19939.319712 :RTO003: 3 491.462349 0.000000 537553.498381 538044.960730 :RTO004: 4 15.064268 0.000000 304.064913 319.129181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1086387 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3961014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3940026 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7609123 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7603331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98257 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1234153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4007122 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4001588 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603781 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7591596 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0052638 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003749 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009576 :DIS : CHARGE DISTANCE ( 0.0052638 for atom 2 spin 1) 0.0015668 :BIG check (qbig,qrms,qtot) 0.175D-02 0.156D-02 0.157D-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 30.40354 DISTAN 0.0007206 :CHARG: CLM CHARGE TOTAL 2.61888 DISTAN 0.0012088 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.638D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.4950 Expected 0.0993 Next 0.1891 All 0.4794 :INFO : Bounds 0.425D-01 0.200D+00 0.529D+00 0.425D-01 :DIRM : MEMORY 8/8 RESCALE 6.377 RED 0.495 PRED 0.099 NEXT 0.189 :INFO : DMIXM and Projections 0.425D-01 0.189D+00 :DIRP : |BROYD|= 0.439D-02 |PRATT|= 0.540D-03 ANGLE= 38.9 DEGREES :DIRB : |BROYD|= 0.193D-01 |PRATT|= 0.337D-02 ANGLE= 53.1 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1233374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4001935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.3996732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7604263 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7593239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.245111 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.039 0.000 0.000 -0.039 partial forces :FOR004: 4.ATOM 9.135 -7.881 -4.617 -0.123 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.039 partial forces :FCA004: 4.ATOM -7.881 -4.617 -0.123 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.039000000 -0.039000000 -0.039000000 partial forces :FGL004: 4.ATOM -0.056097471 -9.290097471 8.977194943 partial forces ------- LaNiO3.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.98726E-01 :EFG001: EFG = 0.09779 *10**21 V / m**2 V20 TOT/SRF= 0.08469 0.00471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.04890 0.00000 0.00000 -0.04890 0.00000 0.00000 0.00000 -0.04890 0.00000 0.00000 -0.04890 0.00000 0.00000 0.00000 0.09779 0.00000 0.00000 0.09779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98423E-01 :EFG002: EFG = -0.08966 *10**21 V / m**2 V20 TOT/SRF= -0.07765 0.00334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04483 0.00000 0.00000 0.04483 0.00000 0.00000 0.00000 0.04483 0.00000 0.00000 0.04483 0.00000 0.00000 0.00000 -0.08966 0.00000 0.00000 -0.08966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32793E+00 :EFG003: EFG = 4.22394 *10**21 V / m**2 V20 TOT/SRF= 3.65804 0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.11197 0.00000 0.00000 -2.11197 0.00000 0.00000 0.00000 -2.11197 0.00000 0.00000 -2.11197 0.00000 0.00000 0.00000 4.22394 0.00000 0.00000 4.22394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74617E+00 :EFG004: EFG = 10.84142 *10**21 V / m**2 V20 TOT/SRF= -0.13110 -0.04727 V22 TOT/SRF= -2.86274 -0.18021 V22M TOT/SRF= -4.94927 -0.31204 V21 TOT/SRF= -3.72221 -0.28052 V21M TOT/SRF= 6.45280 0.48598 -2.78704 -4.94927 -3.72221 10.84142 0.00000 0.00000 -4.94927 2.93843 6.45280 0.00000 -5.64187 0.00000 -3.72221 6.45280 -0.15138 0.00000 0.00000 -5.19955 MAIN DIRECTIONS OF THE EFG -0.5768 1.0000 0.3384 1.0000 0.5767 -0.5871 0.7823 0.0002 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.04080 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.475 0.000 0.000 -0.475 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 37.177 -31.979 -18.952 -0.511 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1870132E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1870132E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1865933E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1865933E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865659E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865659E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1639118E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1639118E-02 :DEN : DENSITY INTEGRALS = -16094.340595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84435 0.00000 -0.84435 v5,v5c,v5x -0.84435 0.00000 -0.84435 :VZERY:v0,v0c,v0x -0.84435 0.00000 -0.84435 v5,v5c,v5x -0.84435 0.00000 -0.84435 :VZERX:v0,v0c,v0x 0.38382 0.77734 -0.39351 v5,v5c,v5x 0.38356 0.77710 -0.39353 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2145 E(BOTTOM)= -4.485 E(TOP)= -3.944 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6520 E(BOTTOM)= -2.164 E(TOP)= -1.140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1573254 -4.1573254 -4.1563955 -4.1563829 -4.1563829 :EIG00006: -4.1560478 -1.6227888 -1.6071494 -0.7126027 -0.6406874 :EIG00011: -0.6406874 -0.6275044 -0.6275044 -0.6270773 -0.4538195 :EIG00016: -0.4332382 -0.4332382 -0.4133164 -0.4050149 -0.4050149 :EIG00021: 0.1164686 0.2238235 0.2238235 0.3149487 0.3149487 :EIG00026: 0.3169155 0.3169155 0.3176489 0.3275545 0.4183772 :EIG00031: 0.4201490 0.4201490 0.4776965 0.4779596 0.4779596 :EIG00036: 0.4929270 0.4929270 0.5539142 0.5603576 0.5603576 :EIG00041: 0.5712358 0.5712358 0.5794712 0.5865174 0.5940432 :EIG00046: 0.5940432 0.8038893 0.8038893 0.9047532 0.9047532 :EIG00051: 0.9565252 0.9565252 0.9587148 0.9669423 0.9741369 :EIG00056: 0.9801046 0.9818980 0.9818980 0.9848245 0.9887015 :EIG00061: 0.9931248 0.9931248 1.0050218 1.0050218 1.0357699 :EIG00066: 1.0483085 1.0483085 1.1066754 1.1114506 1.1114506 :EIG00071: 1.1309065 1.2359007 1.2359007 1.3845004 1.5416518 :EIG00076: 1.7008486 1.7008486 1.7095586 1.7288632 1.7904259 :EIG00081: 1.7904259 1.8168037 1.8733661 1.9234165 1.9234165 :EIG00086: 2.0363856 2.0363856 2.0487968 2.0581318 2.0581318 :EIG00091: 2.0885454 2.2774513 2.2774513 2.3489246 2.3800844 :EIG00096: 2.3889316 2.3928871 2.3928871 2.4700373 2.4700373 :EIG00101: 2.6099398 2.6099398 2.6296183 2.6634735 2.7857898 :EIG00106: 2.7857898 2.8619691 2.8665294 2.8761365 2.8761365 :EIG00111: 2.9221207 2.9221207 2.9673633 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479804 0.514195 2.00000000 :BAN00037: 37 0.488522 0.521616 2.00000000 :BAN00038: 38 0.504654 0.553914 2.00000000 :BAN00039: 39 0.522057 0.561238 2.00000000 :BAN00040: 40 0.532357 0.561280 2.00000000 :BAN00041: 41 0.539842 0.572550 2.00000000 :BAN00042: 42 0.544531 0.577908 2.00000000 :BAN00043: 43 0.554518 0.583322 2.00000000 :BAN00044: 44 0.557546 0.586517 2.00000000 :BAN00045: 45 0.574993 0.668842 1.61659544 :BAN00046: 46 0.594043 0.683783 0.38340456 :BAN00047: 47 0.655570 0.803889 0.00000000 :BAN00048: 48 0.699553 0.804212 0.00000000 :BAN00049: 49 0.904753 0.951867 0.00000000 :BAN00050: 50 0.904753 0.952533 0.00000000 :BAN00051: 51 0.948750 0.956525 0.00000000 Energy to separate low and high energystates: 0.06647 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61068 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69046 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.409812 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1300 6.0746 7.1885 0.0145 2.0243 4.0503 0.0000 1.7631 2.9765 2.4489 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6688 5.9510 -4.1411 0.0514 -0.5869 0.0022 -0.5896 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1063 0.2461 0.1236 0.3988 7.1371 0.5144 0.0123 0.3913 :VZZ001: EFG INSIDE SPHERE 1 = -0.067046 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.408077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0746 7.1867 0.0145 2.0243 4.0503 0.0000 1.7638 2.9748 2.4481 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6688 5.9510 -4.1418 0.0515 -0.5868 0.0022 -0.5896 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2456 0.1236 0.3982 7.1352 0.5234 0.0123 0.3915 :VZZ002: EFG INSIDE SPHERE 2 = -0.115340 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3741 0.1565 1.7588 3.5252 0.0000 0.0774 0.1663 0.1304 0.0000 0.0000 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: 1.8911 -1.6060 4.9816 -0.4167 0.0149 -0.6098 0.0047 -0.5929 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0471 0.3381 0.3023 0.3850 0.3592 0.3581 0.1518 0.3766 :VZZ003: EFG INSIDE SPHERE 3 = 4.226570 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.758849 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7227 4.0013 0.0253 0.0068 1.3656 1.3012 1.3345 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6879 -0.6307 0.0368 -0.5557 0.0045 -0.9738 0.0009 -1.7433 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: 0.0349 0.4297 3.9644 0.3727 0.0207 0.4954 0.0059 0.4677 QXX QXY QYY QZZ UP TO R :VZZ004: -2.61904 -4.62602 2.71191 -0.09287 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.003573 :SUM : SUM OF EIGENVALUES = -48.053787283 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.664775872 = 46.8367295642 sum_i Sigma_oo(i)*n(i)/2= 175.28269219 *n/2= 177.699552242 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.738838146 = 46.8482325212 sum_i Sigma_oo(i)*n(i)/2= 175.36877036 *n/2= 177.900477438 :EORB -0.749422794086 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361945760 Ry :2S 001: 2S -71.056508391 Ry :2PP001: 2P* -61.839500605 Ry :2P 001: 2P -60.554468099 Ry :3S 001: 3S -7.072311610 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362857252 Ry :2S 002: 2S -71.057440173 Ry :2PP002: 2P* -61.840434413 Ry :2P 002: 2P -60.555401673 Ry :3S 002: 3S -7.073048966 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.380 0.000 0.000 0.380 :1S 003: 1S -2844.579195209 Ry :2S 003: 2S -451.565205218 Ry :2PP003: 2P* -425.779248100 Ry :2P 003: 2P -395.413995632 Ry :3S 003: 3S -95.570844286 Ry :3PP003: 3P* -84.704845663 Ry :3P 003: 3P -78.786372625 Ry :3DD003: 3D* -59.764541156 Ry :3D 003: 3D -58.498389339 Ry :4S 003: 4S -18.275278933 Ry :4PP003: 4P* -14.278296324 Ry :4P 003: 4P -13.020330482 Ry :4DD003: 4D* -6.471434811 Ry :4D 003: 4D -6.253242078 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 28.347 24.355 14.501 0.312 :1S 004: 1S -36.470921104 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.608627 0.000000 19932.704076 19939.312703 :RTO002: 2 6.610486 0.000000 19932.709201 19939.319687 :RTO003: 3 491.461500 0.000000 537553.497724 538044.959224 :RTO004: 4 15.063377 0.000000 304.064798 319.128175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1082176 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.4003475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3986141 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7607794 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7588485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98183 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1233374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4001935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.3996732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7604263 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7593239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010657 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002507 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005151 :DIS : CHARGE DISTANCE ( 0.0010657 for atom 2 spin 1) 0.0004919 :BIG check (qbig,qrms,qtot) 0.355D-03 0.382D-03 0.492D-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 30.40145 DISTAN 0.0005082 :CHARG: CLM CHARGE TOTAL 2.61885 DISTAN 0.0005643 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.620D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.5980 Expected 0.1891 Next 0.3649 All 0.4740 :INFO : Bounds 0.850D-01 0.200D+00 0.274D+00 0.850D-01 :DIRM : MEMORY 8/8 RESCALE 6.203 RED 0.598 PRED 0.189 NEXT 0.365 :INFO : DMIXM and Projections 0.850D-01 0.365D+00 :DIRP : |BROYD|= 0.626D-03 |PRATT|= 0.740D-03 ANGLE= 44.1 DEGREES :DIRB : |BROYD|= 0.289D-02 |PRATT|= 0.320D-02 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1234849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4001808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.3996358 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7604566 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7592976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.247061 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.095 0.000 0.000 -0.095 partial forces :FOR004: 4.ATOM 8.830 -7.624 -4.451 -0.199 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.095 partial forces :FCA004: 4.ATOM -7.624 -4.451 -0.199 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.095000000 -0.095000000 -0.095000000 partial forces :FGL004: 4.ATOM -0.149718452 -9.051718452 8.604436905 partial forces ------- LaNiO3.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.98715E-01 :EFG001: EFG = 0.10904 *10**21 V / m**2 V20 TOT/SRF= 0.09443 0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05452 0.00000 0.00000 -0.05452 0.00000 0.00000 0.00000 -0.05452 0.00000 0.00000 -0.05452 0.00000 0.00000 0.00000 0.10904 0.00000 0.00000 0.10904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98383E-01 :EFG002: EFG = -0.08732 *10**21 V / m**2 V20 TOT/SRF= -0.07562 0.00336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04366 0.00000 0.00000 0.04366 0.00000 0.00000 0.00000 0.04366 0.00000 0.00000 0.04366 0.00000 0.00000 0.00000 -0.08732 0.00000 0.00000 -0.08732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32795E+00 :EFG003: EFG = 4.22472 *10**21 V / m**2 V20 TOT/SRF= 3.65872 0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.11236 0.00000 0.00000 -2.11236 0.00000 0.00000 0.00000 -2.11236 0.00000 0.00000 -2.11236 0.00000 0.00000 0.00000 4.22472 0.00000 0.00000 4.22472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74616E+00 :EFG004: EFG = 10.84277 *10**21 V / m**2 V20 TOT/SRF= -0.13117 -0.04728 V22 TOT/SRF= -2.86302 -0.18023 V22M TOT/SRF= -4.95044 -0.31207 V21 TOT/SRF= -3.72275 -0.28053 V21M TOT/SRF= 6.45317 0.48600 -2.78729 -4.95044 -3.72275 10.84277 0.00000 0.00000 -4.95044 2.93876 6.45317 0.00000 -5.64299 0.00000 -3.72275 6.45317 -0.15146 0.00000 0.00000 -5.19977 MAIN DIRECTIONS OF THE EFG -0.5769 1.0000 0.3383 1.0000 0.5766 -0.5872 0.7823 0.0003 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.04088 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.390 0.000 0.000 -0.390 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 37.165 -31.967 -18.949 -0.496 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1869527E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1869527E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1865525E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1865525E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865600E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865600E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1639625E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1639625E-02 :DEN : DENSITY INTEGRALS = -16094.343889 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84435 0.00000 -0.84435 v5,v5c,v5x -0.84435 0.00000 -0.84435 :VZERY:v0,v0c,v0x -0.84435 0.00000 -0.84435 v5,v5c,v5x -0.84435 0.00000 -0.84435 :VZERX:v0,v0c,v0x 0.38384 0.77736 -0.39352 v5,v5c,v5x 0.38356 0.77709 -0.39353 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2145 E(BOTTOM)= -4.485 E(TOP)= -3.944 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6520 E(BOTTOM)= -2.164 E(TOP)= -1.140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1573379 -4.1573379 -4.1564169 -4.1563561 -4.1563561 :EIG00006: -4.1560643 -1.6227615 -1.6071213 -0.7126223 -0.6407073 :EIG00011: -0.6407073 -0.6275219 -0.6275219 -0.6270991 -0.4537979 :EIG00016: -0.4332207 -0.4332207 -0.4132932 -0.4049928 -0.4049928 :EIG00021: 0.1164487 0.2238094 0.2238094 0.3149423 0.3149423 :EIG00026: 0.3168980 0.3168980 0.3176341 0.3275345 0.4183594 :EIG00031: 0.4201486 0.4201486 0.4776806 0.4779549 0.4779549 :EIG00036: 0.4929106 0.4929106 0.5538960 0.5603418 0.5603418 :EIG00041: 0.5712156 0.5712156 0.5794490 0.5865007 0.5940371 :EIG00046: 0.5940371 0.8038748 0.8038748 0.9047686 0.9047686 :EIG00051: 0.9565595 0.9565595 0.9587491 0.9669772 0.9741647 :EIG00056: 0.9801338 0.9819317 0.9819317 0.9848593 0.9887343 :EIG00061: 0.9931563 0.9931563 1.0050516 1.0050516 1.0357884 :EIG00066: 1.0483202 1.0483202 1.1066788 1.1114659 1.1114659 :EIG00071: 1.1309113 1.2359211 1.2359211 1.3844967 1.5416606 :EIG00076: 1.7008433 1.7008433 1.7095366 1.7288534 1.7904275 :EIG00081: 1.7904275 1.8168043 1.8733501 1.9234063 1.9234063 :EIG00086: 2.0363856 2.0363856 2.0487936 2.0581313 2.0581313 :EIG00091: 2.0885441 2.2774636 2.2774636 2.3489291 2.3800852 :EIG00096: 2.3889376 2.3928947 2.3928947 2.4700360 2.4700360 :EIG00101: 2.6099391 2.6099391 2.6296231 2.6634715 2.7857951 :EIG00106: 2.7857951 2.8619785 2.8665322 2.8761474 2.8761474 :EIG00111: 2.9221257 2.9221257 2.9673725 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479791 0.514184 2.00000000 :BAN00037: 37 0.488509 0.521601 2.00000000 :BAN00038: 38 0.504638 0.553896 2.00000000 :BAN00039: 39 0.522050 0.561221 2.00000000 :BAN00040: 40 0.532342 0.561264 2.00000000 :BAN00041: 41 0.539828 0.572530 2.00000000 :BAN00042: 42 0.544521 0.577894 2.00000000 :BAN00043: 43 0.554502 0.583306 2.00000000 :BAN00044: 44 0.557538 0.586501 2.00000000 :BAN00045: 45 0.574977 0.668827 1.61661596 :BAN00046: 46 0.594037 0.683769 0.38338404 :BAN00047: 47 0.655560 0.803875 0.00000000 :BAN00048: 48 0.699540 0.804197 0.00000000 :BAN00049: 49 0.904769 0.951899 0.00000000 :BAN00050: 50 0.904769 0.952564 0.00000000 :BAN00051: 51 0.948783 0.956559 0.00000000 Energy to separate low and high energystates: 0.06645 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61067 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.403633 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1300 6.0746 7.1822 0.0145 2.0243 4.0503 0.0000 1.7585 2.9740 2.4497 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6688 5.9510 -4.1411 0.0514 -0.5869 0.0022 -0.5896 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1063 0.2461 0.1236 0.3979 7.1308 0.5186 0.0123 0.3909 :VZZ001: EFG INSIDE SPHERE 1 = 0.001635 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.411593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0746 7.1902 0.0145 2.0243 4.0503 0.0000 1.7603 2.9768 2.4530 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6689 5.9510 -4.1418 0.0515 -0.5869 0.0022 -0.5896 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2458 0.1236 0.3972 7.1387 0.5208 0.0123 0.3904 :VZZ002: EFG INSIDE SPHERE 2 = 0.018166 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762058 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3741 0.1565 1.7588 3.5251 0.0000 0.0774 0.1663 0.1304 0.0000 0.0000 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: 1.8911 -1.6060 4.9816 -0.4167 0.0149 -0.6098 0.0047 -0.5929 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0471 0.3377 0.3024 0.3855 0.3592 0.3577 0.1518 0.3761 :VZZ003: EFG INSIDE SPHERE 3 = 4.229566 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.759353 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0016 0.0253 0.0068 1.3657 1.3014 1.3346 0.0052 0.0051 0.0055 0.0041 0.0055 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: 1.6879 -0.6307 0.0368 -0.5556 0.0045 -0.9738 0.0009 -1.7433 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: 0.0350 0.4298 3.9648 0.3723 0.0208 0.4961 0.0059 0.4683 QXX QXY QYY QZZ UP TO R :VZZ004: -2.61693 -4.62718 2.70816 -0.09123 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.002884 :SUM : SUM OF EIGENVALUES = -48.052451658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.538652283 = 46.820734731 sum_i Sigma_oo(i)*n(i)/2= 175.151630511 *n/2= 177.572789281 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.653832115 = 46.8360128346 sum_i Sigma_oo(i)*n(i)/2= 175.276123181 *n/2= 177.659573052 :EORB -0.737917482426 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361886862 Ry :2S 001: 2S -71.056459508 Ry :2PP001: 2P* -61.839449874 Ry :2P 001: 2P -60.554417561 Ry :3S 001: 3S -7.072297577 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362807117 Ry :2S 002: 2S -71.057406041 Ry :2PP002: 2P* -61.840397340 Ry :2P 002: 2P -60.555364905 Ry :3S 002: 3S -7.073063526 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.306 0.000 0.000 0.306 :1S 003: 1S -2844.579153791 Ry :2S 003: 2S -451.565163592 Ry :2PP003: 2P* -425.779206508 Ry :2P 003: 2P -395.413954028 Ry :3S 003: 3S -95.570802849 Ry :3PP003: 3P* -84.704804206 Ry :3P 003: 3P -78.786331214 Ry :3DD003: 3D* -59.764499660 Ry :3D 003: 3D -58.498347855 Ry :4S 003: 4S -18.275240511 Ry :4PP003: 4P* -14.278258138 Ry :4P 003: 4P -13.020292587 Ry :4DD003: 4D* -6.471397605 Ry :4D 003: 4D -6.253204979 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 28.322 24.346 14.468 0.289 :1S 004: 1S -36.470982675 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.612057 0.000000 19932.703275 19939.315333 :RTO002: 2 6.612824 0.000000 19932.708117 19939.320941 :RTO003: 3 491.459888 0.000000 537553.497195 538044.957083 :RTO004: 4 15.064836 0.000000 304.064843 319.129679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1073481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3941678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.4021294 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7606886 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7593528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98114 1.00009 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1234849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4001808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.3996358 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7604566 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7592976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001705 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001913 :DIS : CHARGE DISTANCE ( 0.0052574 for atom 1 spin 1) 0.0009624 :BIG check (qbig,qrms,qtot) 0.175D-02 0.135D-02 0.962D-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 30.40113 DISTAN 0.0008068 :CHARG: CLM CHARGE TOTAL 2.61884 DISTAN 0.0013440 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.619D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 2.0240 Expected 0.3649 Next 0.1037 All 2.3460 :INFO : Bounds 0.425D-01 0.200D+00 0.965D+00 0.425D-01 :DIRM : MEMORY 8/8 RESCALE 6.191 RED 2.024 PRED 0.365 NEXT 0.104 :INFO : DMIXM and Projections 0.425D-01 0.104D+00 :DIRP : |BROYD|= 0.978D-02 |PRATT|= 0.587D-03 ANGLE= 139.4 DEGREES :DIRB : |BROYD|= 0.447D-01 |PRATT|= 0.375D-02 ANGLE= 131.7 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1232755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4015130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4006141 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7602802 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.233669 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.084 0.000 0.000 -0.084 partial forces :FOR004: 4.ATOM 8.843 -7.621 -4.481 -0.207 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.084 partial forces :FCA004: 4.ATOM -7.621 -4.481 -0.207 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.084000000 -0.084000000 -0.084000000 partial forces :FGL004: 4.ATOM -0.125986401 -9.087986401 8.592972803 partial forces ------- LaNiO3.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99544E-01 :EFG001: EFG = -0.11220 *10**21 V / m**2 V20 TOT/SRF= -0.09717 0.00310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05610 0.00000 0.00000 0.05610 0.00000 0.00000 0.00000 0.05610 0.00000 0.00000 0.05610 0.00000 0.00000 0.00000 -0.11220 0.00000 0.00000 -0.11220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98987E-01 :EFG002: EFG = -0.11740 *10**21 V / m**2 V20 TOT/SRF= -0.10167 0.00308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05870 0.00000 0.00000 0.05870 0.00000 0.00000 0.00000 0.05870 0.00000 0.00000 0.05870 0.00000 0.00000 0.00000 -0.11740 0.00000 0.00000 -0.11740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32774E+00 :EFG003: EFG = 4.21448 *10**21 V / m**2 V20 TOT/SRF= 3.64985 0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10724 0.00000 0.00000 -2.10724 0.00000 0.00000 0.00000 -2.10724 0.00000 0.00000 -2.10724 0.00000 0.00000 0.00000 4.21448 0.00000 0.00000 4.21448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74613E+00 :EFG004: EFG = 10.83545 *10**21 V / m**2 V20 TOT/SRF= -0.13195 -0.04719 V22 TOT/SRF= -2.85479 -0.17983 V22M TOT/SRF= -4.93969 -0.31134 V21 TOT/SRF= -3.72478 -0.28017 V21M TOT/SRF= 6.45431 0.48536 -2.77861 -4.93969 -3.72478 10.83545 0.00000 0.00000 -4.93969 2.93097 6.45431 0.00000 -5.62911 0.00000 -3.72478 6.45431 -0.15236 0.00000 0.00000 -5.20633 MAIN DIRECTIONS OF THE EFG -0.5771 1.0000 0.3385 1.0000 0.5768 -0.5877 0.7830 0.0004 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03902 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.053 0.000 0.000 -0.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.784 -33.230 -19.993 -0.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1877389E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1877389E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872711E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872711E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865741E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865741E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628671E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628671E-02 :DEN : DENSITY INTEGRALS = -16094.353575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38426 0.77782 -0.39356 v5,v5c,v5x 0.38366 0.77724 -0.39358 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1565190 -4.1565190 -4.1554690 -4.1552121 -4.1552121 :EIG00006: -4.1541795 -1.6230153 -1.6073786 -0.7127418 -0.6408593 :EIG00011: -0.6408593 -0.6276646 -0.6276646 -0.6272446 -0.4540135 :EIG00016: -0.4334472 -0.4334472 -0.4135152 -0.4052317 -0.4052317 :EIG00021: 0.1165430 0.2243082 0.2243082 0.3152804 0.3152804 :EIG00026: 0.3168678 0.3168678 0.3181224 0.3275245 0.4195085 :EIG00031: 0.4210072 0.4210072 0.4774755 0.4787252 0.4787252 :EIG00036: 0.4928192 0.4928192 0.5537251 0.5602415 0.5602415 :EIG00041: 0.5710887 0.5710887 0.5792842 0.5870852 0.5944206 :EIG00046: 0.5944206 0.8042974 0.8042974 0.9045578 0.9045578 :EIG00051: 0.9562625 0.9562625 0.9584551 0.9666823 0.9739027 :EIG00056: 0.9798595 0.9816310 0.9816310 0.9845528 0.9884331 :EIG00061: 0.9928611 0.9928611 1.0047591 1.0047591 1.0355977 :EIG00066: 1.0481450 1.0481450 1.1066078 1.1113088 1.1113088 :EIG00071: 1.1308408 1.2356999 1.2356999 1.3846870 1.5415378 :EIG00076: 1.7010102 1.7010102 1.7096834 1.7290678 1.7902330 :EIG00081: 1.7902330 1.8166233 1.8733967 1.9233582 1.9233582 :EIG00086: 2.0363518 2.0363518 2.0489151 2.0582478 2.0582478 :EIG00091: 2.0885746 2.2773092 2.2773092 2.3489477 2.3799324 :EIG00096: 2.3889035 2.3928424 2.3928424 2.4699222 2.4699222 :EIG00101: 2.6099790 2.6099790 2.6297082 2.6635444 2.7856972 :EIG00106: 2.7856972 2.8618521 2.8664552 2.8759910 2.8759910 :EIG00111: 2.9219701 2.9219701 2.9672068 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479791 0.514320 2.00000000 :BAN00037: 37 0.488547 0.522092 2.00000000 :BAN00038: 38 0.504605 0.553725 2.00000000 :BAN00039: 39 0.522466 0.561050 2.00000000 :BAN00040: 40 0.532388 0.561181 2.00000000 :BAN00041: 41 0.540057 0.572412 2.00000000 :BAN00042: 42 0.544869 0.578003 2.00000000 :BAN00043: 43 0.554805 0.583371 2.00000000 :BAN00044: 44 0.557890 0.587085 2.00000000 :BAN00045: 45 0.575300 0.669231 1.61707233 :BAN00046: 46 0.594421 0.684165 0.38292767 :BAN00047: 47 0.656084 0.804297 0.00000000 :BAN00048: 48 0.699973 0.804618 0.00000000 :BAN00049: 49 0.904558 0.951618 0.00000000 :BAN00050: 50 0.904558 0.952289 0.00000000 :BAN00051: 51 0.948493 0.956263 0.00000000 Energy to separate low and high energystates: 0.06654 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61103 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69027 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.401461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1298 6.0744 7.1804 0.0145 2.0243 4.0502 0.0000 1.7633 2.9745 2.4426 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1397 0.0513 -0.5871 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2458 0.1235 0.3992 7.1292 0.5194 0.0123 0.3924 :VZZ001: EFG INSIDE SPHERE 1 = 0.023766 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.410860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1299 6.0745 7.1897 0.0145 2.0243 4.0502 0.0000 1.7648 2.9772 2.4477 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1410 0.0514 -0.5870 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2459 0.1235 0.3997 7.1382 0.5199 0.0123 0.3907 :VZZ002: EFG INSIDE SPHERE 2 = -0.034626 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762156 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2840 0.3741 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6063 4.9817 -0.4169 0.0149 -0.6099 0.0047 -0.5931 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: 0.0471 0.3366 0.3023 0.3838 0.3592 0.3575 0.1518 0.3767 :VZZ003: EFG INSIDE SPHERE 3 = 4.222279 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.759925 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0022 0.0253 0.0068 1.3658 1.3016 1.3348 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6880 -0.6308 0.0368 -0.5559 0.0045 -0.9742 0.0009 -1.7433 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: 0.0349 0.4299 3.9654 0.3728 0.0208 0.4953 0.0059 0.4691 QXX QXY QYY QZZ UP TO R :VZZ004: -2.61100 -4.61000 2.70302 -0.09202 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004354 :SUM : SUM OF EIGENVALUES = -48.036014951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.500982972 = 46.8131878765 sum_i Sigma_oo(i)*n(i)/2= 175.089337409 *n/2= 177.564228883 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.658472274 = 46.8352042355 sum_i Sigma_oo(i)*n(i)/2= 175.265677131 *n/2= 177.689371941 :EORB -0.741906080899 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.360615411 Ry :2S 001: 2S -71.055085409 Ry :2PP001: 2P* -61.838091124 Ry :2P 001: 2P -60.553057265 Ry :3S 001: 3S -7.070873961 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362341066 Ry :2S 002: 2S -71.056792924 Ry :2PP002: 2P* -61.839808398 Ry :2P 002: 2P -60.554773491 Ry :3S 002: 3S -7.072197160 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.046 0.000 0.000 0.046 :1S 003: 1S -2844.579477445 Ry :2S 003: 2S -451.565487742 Ry :2PP003: 2P* -425.779530667 Ry :2P 003: 2P -395.414278189 Ry :3S 003: 3S -95.571124395 Ry :3PP003: 3P* -84.705125919 Ry :3P 003: 3P -78.786652644 Ry :3DD003: 3D* -59.764821722 Ry :3D 003: 3D -58.498669837 Ry :4S 003: 4S -18.275547632 Ry :4PP003: 4P* -14.278564197 Ry :4P 003: 4P -13.020597326 Ry :4DD003: 4D* -6.471699231 Ry :4D 003: 4D -6.253506124 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.451 25.274 15.116 0.309 :1S 004: 1S -36.471370184 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.603431 0.000000 19932.701767 19939.305198 :RTO002: 2 6.607821 0.000000 19932.712181 19939.320002 :RTO003: 3 491.464861 0.000000 537553.499833 538044.964695 :RTO004: 4 15.065148 0.000000 304.064991 319.130139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1080944 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3919932 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.4013957 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7607868 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7599249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98261 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1232755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4015130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4006141 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7602802 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0083101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017561 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003529 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007514 :DIS : CHARGE DISTANCE ( 0.0083101 for atom 1 spin 1) 0.0015280 :BIG check (qbig,qrms,qtot) 0.277D-02 0.195D-02 0.153D-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 30.40667 DISTAN 0.0008229 :CHARG: CLM CHARGE TOTAL 2.61892 DISTAN 0.0016201 :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.629D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.1165 Expected 0.1037 Next 0.1306 All 1.2011 :INFO : Bounds 0.354D-01 0.200D+00 0.766D+00 0.354D-01 :DIRM : MEMORY 8/8 RESCALE 6.295 RED 1.117 PRED 0.104 NEXT 0.131 :INFO : DMIXM and Projections 0.354D-01 0.131D+00 :DIRP : |BROYD|= 0.115D-02 |PRATT|= 0.506D-03 ANGLE= 45.1 DEGREES :DIRB : |BROYD|= 0.470D-02 |PRATT|= 0.375D-02 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1230395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4013340 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4004256 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7602686 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7591106 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.240809 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.007 0.000 0.000 -0.007 partial forces :FOR004: 4.ATOM 9.334 -7.956 -4.877 -0.208 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.007 partial forces :FCA004: 4.ATOM -7.956 -4.877 -0.208 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.007000000 -0.007000000 -0.007000000 partial forces :FGL004: 4.ATOM 0.075601258 -9.678398742 8.978797483 partial forces ------- LaNiO3.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99435E-01 :EFG001: EFG = -0.07630 *10**21 V / m**2 V20 TOT/SRF= -0.06608 0.00335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03815 0.00000 0.00000 0.03815 0.00000 0.00000 0.00000 0.03815 0.00000 0.00000 0.03815 0.00000 0.00000 0.00000 -0.07630 0.00000 0.00000 -0.07630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98885E-01 :EFG002: EFG = -0.11808 *10**21 V / m**2 V20 TOT/SRF= -0.10226 0.00308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05904 0.00000 0.00000 0.05904 0.00000 0.00000 0.00000 0.05904 0.00000 0.00000 0.05904 0.00000 0.00000 0.00000 -0.11808 0.00000 0.00000 -0.11808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32775E+00 :EFG003: EFG = 4.21532 *10**21 V / m**2 V20 TOT/SRF= 3.65058 0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10766 0.00000 0.00000 -2.10766 0.00000 0.00000 0.00000 -2.10766 0.00000 0.00000 -2.10766 0.00000 0.00000 0.00000 4.21532 0.00000 0.00000 4.21532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74614E+00 :EFG004: EFG = 10.83474 *10**21 V / m**2 V20 TOT/SRF= -0.13163 -0.04720 V22 TOT/SRF= -2.85645 -0.17990 V22M TOT/SRF= -4.93997 -0.31145 V21 TOT/SRF= -3.72312 -0.28022 V21M TOT/SRF= 6.45349 0.48546 -2.78046 -4.93997 -3.72312 10.83474 0.00000 0.00000 -4.93997 2.93245 6.45349 0.00000 -5.63037 0.00000 -3.72312 6.45349 -0.15199 0.00000 0.00000 -5.20438 MAIN DIRECTIONS OF THE EFG -0.5769 1.0000 0.3388 1.0000 0.5769 -0.5874 0.7829 0.0001 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03932 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.322 0.000 0.000 -0.322 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.395 -32.877 -19.821 -0.626 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1877158E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1877158E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871893E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1871893E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865790E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865790E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1630276E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1630276E-02 :DEN : DENSITY INTEGRALS = -16094.347992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84433 0.00000 -0.84433 v5,v5c,v5x -0.84433 0.00000 -0.84433 :VZERY:v0,v0c,v0x -0.84433 0.00000 -0.84433 v5,v5c,v5x -0.84433 0.00000 -0.84433 :VZERX:v0,v0c,v0x 0.38419 0.77774 -0.39355 v5,v5c,v5x 0.38360 0.77717 -0.39357 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6540 E(BOTTOM)= -2.166 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1567493 -4.1567493 -4.1556999 -4.1553649 -4.1553649 :EIG00006: -4.1544403 -1.6230077 -1.6073714 -0.7126833 -0.6407935 :EIG00011: -0.6407935 -0.6276049 -0.6276049 -0.6271770 -0.4540047 :EIG00016: -0.4334285 -0.4334285 -0.4135078 -0.4052183 -0.4052183 :EIG00021: 0.1165576 0.2242372 0.2242372 0.3152299 0.3152299 :EIG00026: 0.3169042 0.3169042 0.3180525 0.3275603 0.4193137 :EIG00031: 0.4208480 0.4208480 0.4775462 0.4785887 0.4785887 :EIG00036: 0.4928671 0.4928671 0.5537925 0.5602918 0.5602918 :EIG00041: 0.5711510 0.5711510 0.5793570 0.5870010 0.5943632 :EIG00046: 0.5943632 0.8042440 0.8042440 0.9045761 0.9045761 :EIG00051: 0.9562683 0.9562683 0.9584605 0.9666867 0.9739120 :EIG00056: 0.9798692 0.9816387 0.9816387 0.9845598 0.9884426 :EIG00061: 0.9928714 0.9928714 1.0047714 1.0047714 1.0356069 :EIG00066: 1.0481622 1.0481622 1.1066177 1.1113169 1.1113169 :EIG00071: 1.1308485 1.2357118 1.2357118 1.3846556 1.5415489 :EIG00076: 1.7009866 1.7009866 1.7096918 1.7290403 1.7902713 :EIG00081: 1.7902713 1.8166606 1.8734141 1.9233875 1.9233875 :EIG00086: 2.0363589 2.0363589 2.0488968 2.0582273 2.0582273 :EIG00091: 2.0885712 2.2773210 2.2773210 2.3489372 2.3799639 :EIG00096: 2.3889007 2.3928425 2.3928425 2.4699490 2.4699490 :EIG00101: 2.6099737 2.6099737 2.6296841 2.6635334 2.7857090 :EIG00106: 2.7857090 2.8618629 2.8664666 2.8760053 2.8760053 :EIG00111: 2.9219945 2.9219945 2.9672263 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479812 0.514325 2.00000000 :BAN00037: 37 0.488566 0.522023 2.00000000 :BAN00038: 38 0.504645 0.553793 2.00000000 :BAN00039: 39 0.522409 0.561116 2.00000000 :BAN00040: 40 0.532408 0.561228 2.00000000 :BAN00041: 41 0.540035 0.572472 2.00000000 :BAN00042: 42 0.544821 0.578011 2.00000000 :BAN00043: 43 0.554774 0.583390 2.00000000 :BAN00044: 44 0.557843 0.587001 2.00000000 :BAN00045: 45 0.575267 0.669180 1.61695687 :BAN00046: 46 0.594363 0.684114 0.38304313 :BAN00047: 47 0.656010 0.804244 0.00000000 :BAN00048: 48 0.699915 0.804565 0.00000000 :BAN00049: 49 0.904576 0.951626 0.00000000 :BAN00050: 50 0.904576 0.952297 0.00000000 :BAN00051: 51 0.948500 0.956268 0.00000000 Energy to separate low and high energystates: 0.06656 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61098 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69056 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.397270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0744 7.1762 0.0145 2.0243 4.0502 0.0000 1.7638 2.9705 2.4419 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6689 5.9510 -4.1399 0.0513 -0.5870 0.0022 -0.5897 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2457 0.1235 0.3987 7.1249 0.5251 0.0123 0.3925 :VZZ001: EFG INSIDE SPHERE 1 = -0.165850 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.414113 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1300 6.0745 7.1928 0.0145 2.0243 4.0502 0.0000 1.7648 2.9793 2.4487 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6689 5.9510 -4.1412 0.0514 -0.5870 0.0022 -0.5897 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2462 0.1235 0.3993 7.1414 0.5142 0.0123 0.3901 :VZZ002: EFG INSIDE SPHERE 2 = 0.032502 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762246 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2840 0.3741 0.1566 1.7588 3.5252 0.0000 0.0774 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6063 4.9817 -0.4169 0.0149 -0.6099 0.0047 -0.5930 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: 0.0471 0.3377 0.3023 0.3844 0.3592 0.3573 0.1519 0.3762 :VZZ003: EFG INSIDE SPHERE 3 = 4.223317 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.759862 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0022 0.0253 0.0068 1.3658 1.3016 1.3348 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6879 -0.6308 0.0368 -0.5559 0.0045 -0.9742 0.0009 -1.7433 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: 0.0349 0.4299 3.9653 0.3727 0.0208 0.4957 0.0059 0.4690 QXX QXY QYY QZZ UP TO R :VZZ004: -2.61107 -4.60991 2.70292 -0.09185 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.003527 :SUM : SUM OF EIGENVALUES = -48.038367833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.50430358 = 46.8142569692 sum_i Sigma_oo(i)*n(i)/2= 175.096998468 *n/2= 177.49328419 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.642078826 = 46.8328371229 sum_i Sigma_oo(i)*n(i)/2= 175.245480854 *n/2= 177.748646978 :EORB -0.742009213016 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.360798783 Ry :2S 001: 2S -71.055276832 Ry :2PP001: 2P* -61.838281099 Ry :2P 001: 2P -60.553247384 Ry :3S 001: 3S -7.071066229 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362612642 Ry :2S 002: 2S -71.057071479 Ry :2PP002: 2P* -61.840086638 Ry :2P 002: 2P -60.555051752 Ry :3S 002: 3S -7.072434021 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.269 0.000 0.000 0.269 :1S 003: 1S -2844.579473793 Ry :2S 003: 2S -451.565484966 Ry :2PP003: 2P* -425.779527702 Ry :2P 003: 2P -395.414275290 Ry :3S 003: 3S -95.571122979 Ry :3PP003: 3P* -84.705124444 Ry :3P 003: 3P -78.786651211 Ry :3DD003: 3D* -59.764820142 Ry :3D 003: 3D -58.498668277 Ry :4S 003: 4S -18.275545581 Ry :4PP003: 4P* -14.278562023 Ry :4P 003: 4P -13.020595015 Ry :4DD003: 4D* -6.471696561 Ry :4D 003: 4D -6.253503402 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.216 25.042 15.044 0.374 :1S 004: 1S -36.471180237 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.604553 0.000000 19932.702157 19939.306710 :RTO002: 2 6.609198 0.000000 19932.713521 19939.322720 :RTO003: 3 491.467373 0.000000 537553.499832 538044.967205 :RTO004: 4 15.064842 0.000000 304.064880 319.129722 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1084020 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3878033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.4046485 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7608765 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7598622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98178 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1230395 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4013340 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4004256 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7602686 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7591106 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0118422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0044411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004255 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006200 :DIS : CHARGE DISTANCE ( 0.0118422 for atom 1 spin 1) 0.0020854 :BIG check (qbig,qrms,qtot) 0.395D-02 0.285D-02 0.209D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.40619 DISTAN 0.0009457 :CHARG: CLM CHARGE TOTAL 2.61891 DISTAN 0.0022486 :REDuction and DMIX in Broyd: 1.0921 0.2000 :INFO : Dynamic rescale 0.636D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.2742 Expected 0.1306 Next 0.0816 All 1.3839 :INFO : Bounds 0.256D-01 0.200D+00 0.122D+01 0.256D-01 :DIRM : MEMORY 8/8 RESCALE 6.360 RED 1.274 PRED 0.131 NEXT 0.082 :INFO : DMIXM and Projections 0.256D-01 0.816D-01 :DIRP : |BROYD|= 0.245D-02 |PRATT|= 0.425D-03 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.110D-01 |PRATT|= 0.375D-02 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1234346 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4010395 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4004704 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603588 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.240716 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.053 0.000 0.000 -0.053 partial forces :FOR004: 4.ATOM 9.180 -7.835 -4.777 -0.252 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.053 partial forces :FCA004: 4.ATOM -7.835 -4.777 -0.252 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.053000000 -0.053000000 -0.053000000 partial forces :FGL004: 4.ATOM 0.001460641 -9.552539359 8.795078718 partial forces ------- LaNiO3.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99229E-01 :EFG001: EFG = -0.04762 *10**21 V / m**2 V20 TOT/SRF= -0.04124 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02381 0.00000 0.00000 0.02381 0.00000 0.00000 0.00000 0.02381 0.00000 0.00000 0.02381 0.00000 0.00000 0.00000 -0.04762 0.00000 0.00000 -0.04762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ni2 VCOUL-ZERO = 0.98895E-01 :EFG002: EFG = -0.10877 *10**21 V / m**2 V20 TOT/SRF= -0.09420 0.00316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05438 0.00000 0.00000 0.05438 0.00000 0.00000 0.00000 0.05438 0.00000 0.00000 0.05438 0.00000 0.00000 0.00000 -0.10877 0.00000 0.00000 -0.10877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 La1 VCOUL-ZERO = 0.32781E+00 :EFG003: EFG = 4.21787 *10**21 V / m**2 V20 TOT/SRF= 3.65278 0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.10893 0.00000 0.00000 -2.10893 0.00000 0.00000 0.00000 -2.10893 0.00000 0.00000 -2.10893 0.00000 0.00000 0.00000 4.21787 0.00000 0.00000 4.21787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 O 1 VCOUL-ZERO = 0.74613E+00 :EFG004: EFG = 10.83883 *10**21 V / m**2 V20 TOT/SRF= -0.13196 -0.04721 V22 TOT/SRF= -2.85699 -0.17992 V22M TOT/SRF= -4.94360 -0.31155 V21 TOT/SRF= -3.72504 -0.28028 V21M TOT/SRF= 6.45455 0.48553 -2.78080 -4.94360 -3.72504 10.83883 0.00000 0.00000 -4.94360 2.93318 6.45455 0.00000 -5.63359 0.00000 -3.72504 6.45455 -0.15238 0.00000 0.00000 -5.20524 MAIN DIRECTIONS OF THE EFG -0.5771 1.0000 0.3383 1.0000 0.5767 -0.5876 0.7828 0.0005 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03952 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.096 0.000 0.000 -0.096 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.432 -33.067 -19.582 -0.349 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1874345E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1874345E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1870507E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1870507E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865672E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865672E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1631881E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1631881E-02 :DEN : DENSITY INTEGRALS = -16094.355370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38407 0.77762 -0.39355 v5,v5c,v5x 0.38373 0.77730 -0.39357 ------- LaNiO3.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2125 E(BOTTOM)= -4.483 E(TOP)= -3.942 LOCAL ORBITAL :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ni2 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -4.2135 E(BOTTOM)= -4.484 E(TOP)= -3.943 LOCAL ORBITAL :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.215 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.6530 E(BOTTOM)= -2.164 E(TOP)= -1.142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.3480 E(BOTTOM)= -1.138 E(TOP)= 0.442 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL :E2_0003: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.6100 E(BOTTOM)= -1.478 E(TOP)= 0.258 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.05000 0.05000 0.05000 1 :RKM : MATRIX SIZE 958LOs: 80 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -4.1565093 -4.1565093 -4.1556744 -4.1556744 -4.1554944 :EIG00006: -4.1548675 -1.6229251 -1.6072867 -0.7127313 -0.6408409 :EIG00011: -0.6408409 -0.6276460 -0.6276460 -0.6272297 -0.4539387 :EIG00016: -0.4333741 -0.4333741 -0.4134371 -0.4051509 -0.4051509 :EIG00021: 0.1165005 0.2241762 0.2241762 0.3151948 0.3151948 :EIG00026: 0.3168583 0.3168583 0.3179921 0.3275078 0.4192148 :EIG00031: 0.4208009 0.4208009 0.4775103 0.4785391 0.4785391 :EIG00036: 0.4928256 0.4928256 0.5537499 0.5602515 0.5602515 :EIG00041: 0.5711006 0.5711006 0.5793037 0.5869286 0.5943229 :EIG00046: 0.5943229 0.8041845 0.8041845 0.9046248 0.9046248 :EIG00051: 0.9563710 0.9563710 0.9585627 0.9667909 0.9739957 :EIG00056: 0.9799569 0.9817397 0.9817397 0.9846643 0.9885410 :EIG00061: 0.9929664 0.9929664 1.0048620 1.0048620 1.0356636 :EIG00066: 1.0481997 1.0481997 1.1066283 1.1113625 1.1113625 :EIG00071: 1.1308630 1.2357745 1.2357745 1.3846367 1.5415757 :EIG00076: 1.7009640 1.7009640 1.7096265 1.7290058 1.7902826 :EIG00081: 1.7902826 1.8166686 1.8733699 1.9233598 1.9233598 :EIG00086: 2.0363592 2.0363592 2.0488821 2.0582186 2.0582186 :EIG00091: 2.0885653 2.2773592 2.2773592 2.3489479 2.3799703 :EIG00096: 2.3889170 2.3928626 2.3928626 2.4699485 2.4699485 :EIG00101: 2.6099688 2.6099688 2.6296922 2.6635249 2.7857267 :EIG00106: 2.7857267 2.8618920 2.8664772 2.8760402 2.8760402 :EIG00111: 2.9220129 2.9220129 2.9672560 ******************************************************** :KPT : NUMBER OF K-POINTS: 170 ------- LaNiO3.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00036: 36 0.479792 0.514267 2.00000000 :BAN00037: 37 0.488526 0.521963 2.00000000 :BAN00038: 38 0.504590 0.553750 2.00000000 :BAN00039: 39 0.522348 0.561075 2.00000000 :BAN00040: 40 0.532359 0.561186 2.00000000 :BAN00041: 41 0.540000 0.572422 2.00000000 :BAN00042: 42 0.544779 0.577964 2.00000000 :BAN00043: 43 0.554721 0.583342 2.00000000 :BAN00044: 44 0.557795 0.586929 2.00000000 :BAN00045: 45 0.575202 0.669123 1.61697444 :BAN00046: 46 0.594323 0.684061 0.38300967 :BAN00047: 47 0.655936 0.804184 0.00000000 :BAN00048: 48 0.699858 0.804506 0.00000000 :BAN00049: 49 0.904625 0.951720 0.00000000 :BAN00050: 50 0.904625 0.952388 0.00000000 :BAN00051: 51 0.948598 0.956371 0.00000000 Energy to separate low and high energystates: 0.06650 :NLDA : NUMBER OF ELECTRONS = 90.000 :FLDA : F E R M I - ENERGY(TETRAH.M.)= 0.61093 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 10 LM= 0 0 2 0 4 0 4 3 -4 3 6 0 6 3 -6 3 6 6 -6 6 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 17 LM= 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 :POS004: AT.NR. -4 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 6 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 = 90.000 :FER : F E R M I - ENERGY = 0.69038 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.410541 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL001: 0.1299 6.0745 7.1894 0.0145 2.0243 4.0502 0.0000 1.7655 2.9775 2.4464 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0237 -0.6690 5.9510 -4.1402 0.0513 -0.5870 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1062 0.2458 0.1235 0.3989 7.1381 0.5145 0.0123 0.3916 :VZZ001: EFG INSIDE SPHERE 1 = -0.039919 UP TO R = 1.73000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.400957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL002: 0.1299 6.0745 7.1797 0.0145 2.0243 4.0502 0.0000 1.7660 2.9712 2.4425 0.0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0237 -0.6690 5.9510 -4.1410 0.0514 -0.5870 0.0022 -0.5898 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1063 0.2457 0.1235 0.3984 7.1283 0.5241 0.0123 0.3912 :VZZ002: EFG INSIDE SPHERE 2 = -0.234801 UP TO R = 1.73000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.762086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ :QTL003: 1.9382 5.2839 0.3740 0.1565 1.7588 3.5252 0.0000 0.0773 0.1663 0.1304 0.0000 0.0000 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: 1.8912 -1.6062 4.9816 -0.4168 0.0149 -0.6099 0.0047 -0.5930 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: 0.0471 0.3374 0.3023 0.3847 0.3592 0.3575 0.1518 0.3765 :VZZ003: EFG INSIDE SPHERE 3 = 4.222859 UP TO R = 2.47000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 5.760123 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 1.7228 4.0025 0.0253 0.0068 1.3659 1.3017 1.3349 0.0052 0.0051 0.0055 0.0041 0.0054 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: 1.6879 -0.6308 0.0368 -0.5558 0.0045 -0.9741 0.0009 -1.7433 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: 0.0348 0.4296 3.9656 0.3729 0.0208 0.4954 0.0059 0.4685 QXX QXY QYY QZZ UP TO R :VZZ004: -2.60927 -4.60339 2.70273 -0.09345 1.810 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.004688 :SUM : SUM OF EIGENVALUES = -48.040147843 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 1 --- Tr(Sigma*G)/2= 172.591521322 = 46.8246896807 sum_i Sigma_oo(i)*n(i)/2= 175.1870324 *n/2= 177.554922275 --- impurity 1 with degeneracy 1 --- Tr(Sigma*G)/2= 172.686070094 = 46.8383898874 sum_i Sigma_oo(i)*n(i)/2= 175.291832684 *n/2= 177.637765917 :EORB -0.728746235503 ------- LaNiO3.scfc -------- 1.ATOM Ni1 5 CORE STATES :1S 001: 1S -602.361142877 Ry :2S 001: 2S -71.055647476 Ry :2PP001: 2P* -61.838648645 Ry :2P 001: 2P -60.553615240 Ry :3S 001: 3S -7.071426588 Ry 2.ATOM Ni2 5 CORE STATES :1S 002: 1S -602.362079080 Ry :2S 002: 2S -71.056591697 Ry :2PP002: 2P* -61.839595788 Ry :2P 002: 2P -60.554562063 Ry :3S 002: 3S -7.072189391 Ry 3.ATOM La1 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.074 0.000 0.000 0.074 :1S 003: 1S -2844.579356921 Ry :2S 003: 2S -451.565366199 Ry :2PP003: 2P* -425.779409295 Ry :2P 003: 2P -395.414156755 Ry :3S 003: 3S -95.571002621 Ry :3PP003: 3P* -84.705004135 Ry :3P 003: 3P -78.786530931 Ry :3DD003: 3D* -59.764699896 Ry :3D 003: 3D -58.498548024 Ry :4S 003: 4S -18.275431978 Ry :4PP003: 4P* -14.278449065 Ry :4P 003: 4P -13.020482827 Ry :4DD003: 4D* -6.471586256 Ry :4D 003: 4D -6.253393381 Ry 4.ATOM O 1 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 29.183 25.097 14.890 0.241 :1S 004: 1S -36.471334166 Ry ------- LaNiO3.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.604213 0.000000 19932.702874 19939.307088 :RTO002: 2 6.608313 0.000000 19932.707932 19939.316246 :RTO003: 3 491.461176 0.000000 537553.498822 538044.959997 :RTO004: 4 15.064670 0.000000 304.064998 319.129668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 13.1082048 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.4010742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.3914917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 53.7607163 :NTO004: TOTAL CHARGE IN SPHERE 4 = 7.7601229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 218.00000 217.98294 1.00008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.1234346 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.4010395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.4004704 :OTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603588 :OTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0077451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002499 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008741 :DIS : CHARGE DISTANCE ( 0.0077451 for atom 2 spin 1) 0.0013953 :BIG check (qbig,qrms,qtot) 0.258D-02 0.180D-02 0.140D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 30.40443 DISTAN 0.0006938 :CHARG: CLM CHARGE TOTAL 2.61889 DISTAN 0.0013859 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.642D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.6775 Expected 0.0816 Next 0.1369 All 0.6180 :INFO : Bounds 0.414D-01 0.200D+00 0.730D+00 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 6.424 RED 0.678 PRED 0.082 NEXT 0.137 :INFO : DMIXM and Projections 0.414D-01 0.137D+00 :DIRP : |BROYD|= 0.317D-02 |PRATT|= 0.509D-03 ANGLE= 136.0 DEGREES :DIRB : |BROYD|= 0.140D-01 |PRATT|= 0.375D-02 ANGLE= 114.3 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.1232602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.4012892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.4007244 :CTO003: TOTAL CHARGE IN SPHERE 3 = 53.7603087 :CTO004: TOTAL CHARGE IN SPHERE 4 = 7.7590181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 218.00000 218.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40978.226657 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 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 0.022 0.000 0.000 -0.022 partial forces :FOR004: 4.ATOM 9.249 -7.970 -4.692 -0.108 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -0.022 partial forces :FCA004: 4.ATOM -7.970 -4.692 -0.108 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM -0.022000000 -0.022000000 -0.022000000 partial forces :FGL004: 4.ATOM -0.017481645 -9.401481645 9.094963291 partial forces